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["Figure 2e"]
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{"sheet":"Figure 3a","index":1,"n_rows":105,"n_cols":77,"rows_kept":105}
[]
["Figure 3a"]
[null,null,"Data1","BMP1",{"$nulls":23},"Data2","FGF1",{"$nulls":23},"Data3","DHFR"]
["Ligand RMSDs (Å)",null,"Reference",{"$nulls":4},"With",{"$nulls":9},"Without",{"$nulls":9},"Reference",{"$nulls":4},"With",{"$nulls":9},"Without",{"$nulls":9},"Reference",{"$nulls":4},"With",{"$nulls":9},"Without"]
["Index",null,1,2,3,4,5,1,2,3,4,5,6,7,8,9,10,1,2,3,4,5,6,7,8,9,10,1,2,3,4,5,1,2,3,4,5,6,7,8,9,10,1,2,3,4,5,6,7,8,9,10,1,2,3,4,5,1,2,3,4,5,6,7,8,9,10,1,2,3,4,5,6,7,8,9,10]
["Time (ns)",0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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["Figure 3b"]
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[null,33762,"Without",-8.16608]
[null,33763,"Without",-7.46059]
[null,33764,"Without",-8.00206]
[null,33765,"Without",-7.1745]
[null,33766,"Without",-5.6801]
[null,33767,"Without",-7.4182]
[null,33768,"Without",-5.38328]
[null,33769,"Without",-6.32471]
[null,33770,"Without",-4.25796]
[null,33771,"Without",-9.62806]
[null,33772,"Without",-7.51316]
[null,33773,"Without",-6.45849]
[null,33774,"Without",-6.61272]
[null,33775,"Without",-7.88417]
[null,33776,"Without",-8.67805]
[null,33777,"Without",-7.5395]
[null,33778,"Without",-5.18431]
[null,33779,"Without",-6.82337]
[null,33780,"Without",-6.10542]
[null,33781,"Without",-6.67073]
[null,33782,"Without",-5.54749]
[null,33783,"Without",-8.43956]
[null,33784,"Without",-7.3468]
[null,33785,"Without",-6.80945]
[null,33786,"Without",-6.74373]
[null,33787,"Without",-5.15417]
[null,33788,"Without",-5.92244]
[null,33789,"Without",-5.07405]
[null,33790,"Without",-4.35852]
[null,33791,"Without",-4.32598]
[null,33792,"Without",-4.57425]
[null,33793,"Without",-4.86168]
[null,33794,"Without",-4.87357]
[null,33795,"Without",-4.11427]
[null,33796,"Without",-3.74752]
[null,33797,"Without",-5.36862]
[null,33798,"Without",-5.99033]
[null,33799,"Without",-5.40218]
[null,33800,"Without",-4.14454]
[null,33801,"Without",-5.06854]
[null,33802,"Without",-5.76262]
[null,33803,"Without",-5.32049]
[null,33804,"Without",-3.4289]
[null,33805,"Without",-6.08112]
[null,33806,"Without",-4.75115]
[null,33807,"Without",-6.89325]
[null,33808,"Without",-3.39103]
[null,33809,"Without",-4.63919]
[null,33810,"Without",0.01424]
[null,33811,"Without",-4.20264]
[null,33812,"Without",-5.2991]
[null,33813,"Without",-3.12055]
[null,33814,"Without",-4.24488]
[null,33815,"Without",-5.09053]
[null,33816,"Without",-5.57777]
[null,33817,"Without",-5.59982]
[null,33818,"Without",-5.00382]
[null,33819,"Without",-2.46929]
[null,33820,"Without",-3.77126]
[null,33821,"Without",-3.73886]
[null,33822,"Without",-5.42191]
[null,33823,"Without",-4.12189]
[null,33824,"Without",-4.50274]
[null,33825,"Without",-5.98211]
[null,33826,"Without",-4.80201]
[null,33827,"Without",-4.49113]
[null,33828,"Without",-6.4951]
[null,33829,"Without",-4.90772]
[null,33830,"Without",-6.19239]
[null,33831,"Without",-6.00244]
[null,33832,"Without",-5.71617]
[null,33833,"Without",-5.74585]
[null,33834,"Without",-4.53471]
[null,33835,"Without",-5.25166]
[null,33836,"Without",-6.11037]
[null,33837,"Without",-4.27198]
[null,33838,"Without",-6.29606]
[null,33839,"Without",-4.9496]
[null,33840,"Without",-4.4718]
[null,33841,"Without",-5.31545]
[null,33842,"Without",-5.59783]
[null,33843,"Without",-5.01704]
[null,33844,"Without",-5.52727]
[null,33845,"Without",-4.07854]
[null,33846,"Without",-3.71702]
[null,33847,"Without",-4.50891]
[null,33848,"Without",-5.65029]
[null,33849,"Without",-4.61093]
[null,33850,"Without",-5.0288]
[null,33851,"Without",-4.99907]
[null,33852,"Without",1.46801]
[null,33853,"Without",-5.7642]
[null,33854,"Without",-4.04268]
[null,33855,"Without",-3.62982]
[null,33856,"Without",-5.49547]
[null,33857,"Without",-6.0186]
[null,33858,"Without",-3.0585]
[null,33859,"Without",-4.67194]
[null,33860,"Without",-4.86376]
[null,33861,"Without",-4.33165]
[null,33862,"Without",-3.08403]
[null,33863,"Without",-5.18867]
[null,33864,"Without",-5.45583]
[null,33865,"Without",-4.16837]
[null,33866,"Without",-5.70032]
[null,33867,"Without",-4.18356]
[null,33868,"Without",-4.73096]
[null,33869,"Without",-5.12428]
[null,33870,"Without",-5.20664]
[null,33871,"Without",-4.67808]
[null,33872,"Without",-5.15277]
[null,33873,"Without",-5.3804]
[null,33874,"Without",-5.203]
[null,33875,"Without",-5.45577]
[null,33876,"Without",-5.38333]
[null,33877,"Without",-6.31881]
[null,33878,"Without",-4.4425]
[null,33879,"Without",-3.45157]
[null,33880,"Without",-4.81594]
[null,33881,"Without",-5.81823]
[null,33882,"Without",-6.02466]
[null,33883,"Without",-4.04824]
[null,33884,"Without",-3.83995]
[null,33885,"Without",-4.55381]
[null,33886,"Without",-5.714]
[null,33887,"Without",-5.87474]

{"sheet":"Figure 3c","index":3,"n_rows":79551,"n_cols":5,"rows_kept":4500,"cut":true,"bounds":{"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0}}
[]
["Figure 3c"]
[null,null,"Interaction type","Interaction information","Counts"]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",20]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",16]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",18]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",17]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",19]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",17]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",16]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",16]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",16]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",18]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",0]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",17]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",13]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",12]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",14]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",7]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",10]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","With",11]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",2]
[null,null,"Hydropobic interaction","With",4]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",3]
[null,null,"Hydropobic interaction","With",8]
[null,null,"Hydropobic interaction","With",5]
[null,null,"Hydropobic interaction","With",1]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",6]
[null,null,"Hydropobic interaction","With",9]
[null,null,"Hydropobic interaction","With",15]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",13]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",16]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",17]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",11]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",13]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",15]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",11]
[null,null,"Hydropobic interaction","Without",11]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",0]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",16]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",12]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",11]
[null,null,"Hydropobic interaction","Without",6]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",5]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",3]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",4]
[null,null,"Hydropobic interaction","Without",1]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",8]
[null,null,"Hydropobic interaction","Without",10]
[null,null,"Hydropobic interaction","Without",9]
[null,null,"Hydropobic interaction","Without",2]
[null,null,"Hydropobic interaction","Without",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",12]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",12]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",13]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",12]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",10]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",6]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",8]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",12]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",9]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","With",4]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",2]
[null,null,"Hydrogen bond","With",0]
[null,null,"Hydrogen bond","With",3]
[null,null,"Hydrogen bond","With",1]
[null,null,"Hydrogen bond","With",12]
[null,null,"Hydrogen bond","With",7]
[null,null,"Hydrogen bond","With",5]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",8]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",9]
[null,null,"Hydrogen bond","Without",9]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",7]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",7]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",9]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",3]
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[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",5]
[null,null,"Hydrogen bond","Without",8]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",4]
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[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",1]
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[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",1]
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[null,null,"Hydrogen bond","Without",3]
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[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",1]
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[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",9]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",8]
[null,null,"Hydrogen bond","Without",3]
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[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",5]
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[null,null,"Hydrogen bond","Without",3]
[null,null,"Hydrogen bond","Without",2]
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[null,null,"Hydrogen bond","Without",4]
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[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",7]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",2]
[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",6]
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[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",1]
[null,null,"Hydrogen bond","Without",4]
[null,null,"Hydrogen bond","Without",0]
[null,null,"Hydrogen bond","Without",1]
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[null,null,"Hydrogen bond","Without",3]
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[null,null,"Hydrogen bond","Without",1]
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[null,null,"Hydrogen bond","Without",0]
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[null,null,"Hydrogen bond","Without",6]
[null,null,"Hydrogen bond","Without",0]
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[null,null,"Salt bridge","With",2]
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[null,null,"Salt bridge","Without",0]
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[null,null,"Salt bridge","Without",0]
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[null,null,"Salt bridge","Without",0]
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[null,null,"Pi-pi stacking","With",1]
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[null,null,"Pi-pi stacking","With",1]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",3]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",3]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",4]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",3]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",3]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",2]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",1]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
[null,null,"Pi-pi stacking","With",0]
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{"sheet":"Figure 3d","index":4,"n_rows":157313,"n_cols":4,"rows_kept":4500,"cut":true,"bounds":{"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0}}
[]
["Figure 3d"]
["Hydrophobic interaction",null,"Data","Distance"]
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[]
["Figure 3e"]
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{"sheet":"Figure 4a","index":6,"n_rows":956,"n_cols":5,"rows_kept":956}
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{"sheet":"Supplementary Figure 1","index":7,"n_rows":104,"n_cols":15,"rows_kept":104}
[]
["Supplementary Figure 1"]
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{"sheet":"Supplementary Figure 3a","index":8,"n_rows":11462,"n_cols":4,"rows_kept":11462}
[]
["Supplementary Figure 3a"]
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{"sheet":"Supplementary Figure 3b","index":9,"n_rows":10684,"n_cols":4,"rows_kept":10684}
[]
["Supplementary Figure 3b"]
["Pi-Pi Stacking",null,"Data","Distance"]
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[null,null,"Without",3.77534275485904]
[null,null,"Without",3.90275639587658]
[null,null,"Without",4.11444479176042]
[null,null,"Without",3.82253263193687]
[null,null,"Without",3.75752225172682]
[null,null,"Without",4.10182280279823]
[null,null,"Without",4.97222137077584]
[null,null,"Without",5.41018468312825]
[null,null,"Without",5.41533393348102]
[null,null,"Without",3.79199741048317]
[null,null,"Without",3.92628431570839]
[null,null,"Without",5.3775088356764]
[null,null,"Without",4.48503914364189]
[null,null,"Without",4.01620041899748]
[null,null,"Without",3.65518859522551]
[null,null,"Without",4.07039121829831]
[null,null,"Without",5.00982006829253]
[null,null,"Without",3.782861978714]
[null,null,"Without",4.00009172464276]
[null,null,"Without",3.71497239783375]
[null,null,"Without",4.31767022825968]
[null,null,"Without",4.04128003992684]
[null,null,"Without",3.39676959477677]
[null,null,"Without",3.60679205342734]
[null,null,"Without",4.19449513251197]
[null,null,"Without",3.49406361132707]
[null,null,"Without",3.68438610867234]
[null,null,"Without",5.48157740121906]
[null,null,"Without",3.77946545676619]
[null,null,"Without",3.85047372626624]
[null,null,"Without",3.95025859209804]
[null,null,"Without",3.93153482540004]
[null,null,"Without",5.06170555599153]

{"sheet":"Supplementary Figure 4a","index":10,"n_rows":21,"n_cols":7,"rows_kept":21}
[null,null,"Index","SMILES","Counts","Frequencies","Dataset"]
["Supplementary Figure 4a",null,1,"c1ccccc1",867,{"v":0.0895753693563384,"d":"0.08957537"},"Generated"]
[null,null,1,"c1ccccc1",689,{"v":0.0640811011904761,"d":"0.06408110"},"Training"]
[null,null,2,"c1ccc(-c2ccccc2)cc1",202,{"v":0.0208699245789854,"d":"0.02086992"},"Generated"]
[null,null,2,"c1ccc(-c2ccccc2)cc1",98,{"v":0.00911458333333333,"d":"0.00911458"},"Training"]
[null,null,3,"c1ccncc1",172,{"v":0.0177704308296311,"d":"0.01777043"},"Generated"]
[null,null,3,"c1ccncc1",59,{"v":0.00548735119047619,"d":"0.00548735"},"Training"]
[null,null,4,"c1ccc2ccccc2c1",145,{"v":0.0149808864552123,"d":"0.01498089"},"Generated"]
[null,null,4,"c1ccc2ccccc2c1",35,{"v":3.25520833333333E-3,"d":"0.00325521"},"Training"]
[null,null,5,"C1CCCCC1",102,{"v":0.0105382787478045,"d":"0.01053828"},"Generated"]
[null,null,5,"C1CCCCC1",52,{"v":0.00483630952380952,"d":"0.00483631"},"Training"]
[null,null,6,"c1ccc(Cc2ccccc2)cc1",99,{"v":0.010228329372869,"d":"0.01022833"},"Generated"]
[null,null,6,"c1ccc(Cc2ccccc2)cc1",24,{"v":0.00223214285714285,"d":"0.00223214"},"Training"]
[null,null,7,"C1=CCCCC1",97,{"v":0.0100216964562454,"d":"0.01002170"},"Generated"]
[null,null,7,"C1=CCCCC1",53,{"v":4.92931547619047E-3,"d":"0.00492932"},"Training"]
[null,null,8,"C1CCOCC1",78,{"v":8.0586837483211E-3,"d":"0.00805868"},"Generated"]
[null,null,8,"C1CCOCC1",114,{"v":0.0106026785714285,"d":"0.01060268"},"Training"]
[null,null,9,"c1ccc2c(c1)CCCC2",55,{"v":5.68240520714949E-3,"d":"0.00568241"},"Generated"]
[null,null,9,"c1ccc2c(c1)CCCC2",3,{"v":0.000279017857142857,"d":"0.00027902"},"Training"]
[null,null,10,"C1CCCC1",35,{"v":0.00361607604091331,"d":"0.00361608"},"Generated"]
[null,null,10,"C1CCCC1",14,{"v":1.30208333333333E-3,"d":"0.00130208"},"Training"]

{"sheet":"Supplementary Figure 5","index":11,"n_rows":9933,"n_cols":7,"rows_kept":9933}
[]
["Supplementary Figure 5",null,"Generated molecules",null,null,"Training set (PDBbind)"]
[null,null,"SMILES","SAscore",null,"SMILES","SAscore"]
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[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1",3.22714714064077]
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[null,null,"C[C@@H](CC1=CC=CC1)C1=CC=CCC1",3.98228346899423,null,"O=C(O)Cc1cc(O)ccc1O",2.00654588833091]
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[null,null,"C[C@H](O)CC(O)CC(=O)O",3.02079910397966,null,"COC(=O)CNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1",2.33716706972428]
[null,null,"CC/C(C)=N\\C(=O)CC1=C(C(=O)O)C(=O)OC[C@H]1O",3.99181201444387,null,"O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2",2.52979965512624]
[null,null,"Cc1ncnc(CCCC(=O)O)n1",2.42238975000882,null,"C/C(=C\\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1",3.67990204344075]
[null,null,"CCCNC(=O)C1=CCOC(=O)C1CCO",3.39440818962433,null,"COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2",3.54898474425245]
[null,null,"O=C(O)CCP(=O)(O)O",2.67580213309968,null,"CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(N)=O",3.27180755904564]
[null,null,"O=C(O)CCP(=O)(O)O",2.67580213309968,null,"O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-n3cccn3)nc2)nc2cc(F)c(F)cc21",3.30952095048809]
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[null,null,"CCn1ccoc(=O)c1=O",3.00555654616269,null,"C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCO",2.80114744681786]
[null,null,"CCCCNC(=O)NC(=O)CC",1.84678290756168,null,"CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1",3.60879370213332]
[null,null,"C[C@H](O)CC(CC(=O)O)CC(=O)O",2.95838617757154,null,"N#Cc1cccnc1N1CC[C@]2(c3ccc(F)cc3F)NC(=N)O[C@@H]2C1",3.99850798352456]
[null,null,"O=C(O)[C@H]1[C@H](O)C[C@@H](O)CCCC1(O)O",3.96699724880831,null,"Cc1ccc2oc(=O)ccc2c1",1.77745287362503]
[null,null,"C/C=N/C(=O)[C@@H](O)[C@H](CO)C(=O)O",4.17854330549479,null,"CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C",4.83936129578854]
[null,null,"O=C1OC(=O)[C@@H](O)C(O)=C1C(O)O",4.05200995379531,null,"CC(C)(C)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1",2.59754538757056]
[null,null,"O=C1C=C(CO)[C@H](P(=O)(O)O)CN1c1ccc[nH]c1=O",4.0020111740031,null,"CC[NH+](CC)CCNS(=O)(=O)c1ccccc1F",3.29915891107825]
[null,null,"O=C1OO[C@@](P(O)O)(P(=O)(O)O)C[C@H]1O",5.26304797351697,null,"CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1",2.45729969362212]
[null,null,"O=C(O)C(C(=O)O)[C@H](O)CCCO",3.06416240134776,null,"[NH3+]Cc1cccc(-n2cccn2)c1",2.84764784717481]
[null,null,"CN(C(=O)C[C@H](CCOCCO)/C(O)=C/C(=O)O)c1ccsc1",3.63368240433275,null,"COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O",2.59369431389343]
[null,null,"CO[C@H](CCCO)CC(=O)O",2.80110659024046,null,"CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O",3.52755535122154]
[null,null,"CC(=O)NC[C@@H](O)[C@@H](O)CC(=O)O",3.18252232647381,null,"CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1",2.40455066054779]
[null,null,"N=CCCC(=O)NCC[C@H](CC(=O)O)/N=C/C(N)=O",3.97889409589184,null,"Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1",1.99918362043216]
[null,null,"CC[C@@H](C(=O)Nc1ccccc1)[C@@H](OP(=O)(O)O)C(=O)O",3.17773980828576,null,"C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1",4.37717266800606]
[null,null,"N[C@H]1CC[C@H](C(=O)O)C(C(=O)O)C1",3.29303865202853,null,"CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[NH2+]Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1",4.78561104800385]
[null,null,"O=C1CN[C@H](c2ccccc2O)CN1CCO",3.01478792199068,null,"Nc1nccc(-c2csc(N)n2)n1",2.49175658992566]
[null,null,"CCO[C@@H](C)C[C@@H](CCC(=O)Nc1cccnc1C)C(=O)O",3.15038740218321,null,"O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)([NH+]2CCN(c3ncccn3)CC2)C(=O)N1",3.40260207144399]
[null,null,"CO[C@@H]1[C@@H]([C@H](C)O)CC(=O)O[C@H]1C(=O)O",4.07124424906799,null,"C[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12",2.82261396815354]
[null,null,"CNC(=O)CC[C@H](C(=O)C=O)C(=O)Nc1ccccc1",2.7932132719052,null,"CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\\CC[C@@H](C)c2ccccc21",3.42564116120088]
[null,null,"OC[C@H](O)C1=C(O)[C@H](O)NCC1",4.49151426025044,null,"CC(=O)N[C@H]1CC=[N+](c2ccc(Cl)c(Cl)c2)N1",4.09853331888102]
[null,null,"CCC1=C(NC(=O)[C@@H](N)[C@H](O)CO)CC=C1",4.1543532180192,null,"CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O",3.70535759814492]
[null,null,"CC1=C/C(=C(/O)CS(N)(=O)=O)C(=O)NC1",3.71600767501693,null,"CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C",4.06835945276704]
[null,null,"O=C(Nc1ccccc1O)c1ccc(O)cc1",1.52923581260978,null,"CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4NC(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O",5.63728558241489]
[null,null,"O=P(O)(O)[C@@H](O)[C@H](O)CO",3.98534110397966,null,"CCc1nc2ccc(C3CCN(S(=O)(=O)CCC[NH+](C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1",3.62154717869501]
[null,null,"CC(=O)NCC[C@@H](O)C(=O)O",2.64983087974406,null,"CC(C)(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O",2.79771405008824]
[null,null,"O=C(O)C1C(=O)N[C@@H](CO)OC1=O",4.16302031084238,null,"[NH3+]Cc1ccc(C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc2ccccc2)C(=O)O)cc1",4.0943105652152]
[null,null,"Cc1cnccc1NC(=O)CNCC(=O)O",2.10080861520847,null,"Cc1ccc2c(c1)nc(CCc1ncc3cccnn13)n2-c1ccccc1",2.53585211568417]
[null,null,"C=C/C(CC)=N/C(=O)C1=C[C@H](C=O)NC(=O)[C@H]1CC(=O)O",4.70648376432972,null,"N=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F",4.09666331661101]
[null,null,"O=C(O)CCCC(O)c1ccccn1",2.52538484004344,null,"Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21",2.21940778839429]
[null,null,"C/C=C/[C@@H](C(=O)O)C(=O)C(=O)NCCCC(N)=O",3.32118396335971,null,"CC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1",1.51066694062176]
[null,null,"CNC(=O)CC[C@@H](O)CC(=O)O",2.6546322253793,null,"COc1ccc(C(=O)O)cc1",1.17104187475876]
[null,null,"O=CCC[C@@](O)(C(O)O)[C@H](O)C(=O)O",4.21002737794134,null,"O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1O",2.50569234906883]
[null,null,"O=C(O)/C=C/[C@H](CC(=O)O)[C@H](O)c1nc2ccccc2[nH]c1=O",3.5066373344538,null,"COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C",2.33611723002928]
[null,null,"NCC(=O)N[C@H]1CC(=O)N[C@@H](C(=O)Nc2ccccc2)C1",3.00879690923566,null,"CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CCCC)C(F)(F)F)cc1",3.86723676163193]
[null,null,"N=C(N)[C@H]1CC[C@@H](Nc2cccnc2)S(=O)(=O)NC1",4.17474600738889,null,"COc1ccc(C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",3.61522227350503]
[null,null,"C[P@](=O)(O)CCCNCC(=O)O",3.23970368939915,null,"[NH3+][C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1",3.6867670328795]
[null,null,"CCC1=NC(CC(=O)O)=NC1=O",3.4246473306386,null,"N#CNC1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1",4.01952749238958]
[null,null,"C[C@H]1O[C@@H]([C@@H](O)CO)C[C@@H](O)[C@@H]1O",4.18628673017803,null,"COc1ccc2sc3c(c2c1)NC[C@@H](C[NH3+])NC3=O",3.82701868111054]
[null,null,"CCC(=O)[C@@H](O)[C@H](O)C(=O)O",3.38778874026804,null,"O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1",3.48767597907075]
[null,null,"CCC(C)OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](CO)O1",3.91336541237327,null,"NC(=O)CC[C@H](NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O",3.24080608657195]
[null,null,"O=C(O)CC1=CC=C(CO)CC1=O",3.24487359616267,null,"CCCCCCOc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1",2.7807452320309]
[null,null,"O=C(O)CNC(=O)CCO",2.0296445146045,null,"CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O",3.18384634039668]
[null,null,"CC(=O)NC(=O)C(=O)O",2.27875737785492,null,"Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1",2.71031676976835]
[null,null,"C/C=C(\\C=C\\C(=O)Nc1ccncc1)[C@@H](O)CC(=O)O",3.29014921596114,null,"CCC(=O)Nc1ccc2ncn(-c3cncc(Nc4ccccc4)n3)c2c1",2.3643119404164]
[null,null,"O=C(O)CCCNc1cccnc1",1.86387841944749,null,"C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",3.02805438365921]
[null,null,"CC/C=C/CCCC(=O)O",2.17906936667551,null,"C[NH+](C)C[C@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1",3.75591336719584]
[null,null,"CC1=C(NCCC(CC(=O)O)CP(=O)(O)O)C(=O)N=CC1",4.05975438365922,null,"COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O",3.15485423025218]
[null,null,"O=C(Nc1cccnc1)C(O)CC(CO)C(=O)O",3.15223543645147,null,"CO/C=C(/C(=O)OC)c1ccccc1CSc1nc2cc(OC)ccc2s1",2.50777571208777]
[null,null,"NC(=O)[C@@H]1C=C[C@H](CC(=O)O)[C@@H](C(=O)O)C1",4.0117963754288,null,"O=C(O)[C@H](Cc1ccccc1)CC(O)(O)C[N+](=O)[O-]",3.14781807779229]
[null,null,"C=C(C)/C(N)=C/C(=O)[C@@H](O)C(C(=O)O)C(=O)NC",4.16146331714221,null,"CCCOc1ccc(C(=O)C[NH+]2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1",4.20705737086536]
[null,null,"CC(NC(=O)CC(O)CC(=O)O)=C1CNC1",3.51871308472923,null,"O=C(O)c1cc(O)[nH]c(=O)c1",2.40601041587282]
[null,null,"C=C/C(C)=N/C(=O)[C@H](O)C1CCC(O)CC1",3.81646120637502,null,"c1ccc(-c2cc3c(Nc4ccncc4)ncnn3c2)cc1",2.30484993061332]
[null,null,"O=C(O)O[C@@H](CO)C(C[C@H](O)CO)Sc1ccccn1",3.98373704212526,null,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N(C)C",3.40648585047687]
[null,null,"OCC[C@H](O)[C@@H](O)CO",3.35061730305813,null,"Cn1cccc1-c1cccc(C(=O)O)c1",1.94728476715556]
[null,null,"NC(=O)C1C[C@H](N)[C@H](O)C(C(=O)O)S1",4.50997751477278,null,"O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1",2.39441677543189]
[null,null,"C[C@H]1N[C@H](O)C(=O)N(C)C1=O",3.91778526041456,null,"C[NH+]1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1",3.21698031652296]
[null,null,"CNC(=O)[C@H](CC(=O)O)S(O)(O)O",3.51597262862049,null,"[NH3+]Cc1cccc2c1OCCCO2",2.98703124798453]
[null,null,"CC[C@@H](NC(C)=O)[C@H](O)C(=O)O",3.08162329871198,null,"[NH3+]Cc1ccc(-c2cccs2)cc1",2.58767537753919]
[null,null,"C[C@H](O)C[C@@H](O)CC(=O)O",3.02079910397966,null,"O=C(CCC1CCCC1)Nc1cccc(N2CCCCC2)c1",1.85760880097374]
[null,null,"NC(=O)CCC(=O)NC(=O)C(=O)O",2.29210128847036,null,"COc1nc(N)nc(Nc2cc(S(N)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)n1",3.78088371139595]
[null,null,"O=C(O)CCC(=O)Nc1ccccc1",1.33955869220101,null,"Cc1nc2ccc(NC(=O)CCNC(N)=O)cc2s1",2.05434792755935]
[null,null,"CC(=O)N(CC(=O)O)C(=O)O",2.52057469527158,null,"CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4ccc(N)nc4)nc(N4CCOCC4)c3s2)CC1",3.68755100491229]
[null,null,"C[C@@H](O)/C=C(\\O)C(=O)O",3.57873247674631,null,"Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21",3.56222600912269]
[null,null,"O=CC[C@H](CO)C(=O)NCC(=O)O",3.11630390690103,null,"CCOc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O",1.89902070901525]
[null,null,"O=C(O)CCC(CC(=O)O)CC(=O)O",2.21138443184598,null,"Nc1nc2oc3ccc(C4CCC(F)(F)CC4)cc3c(=O)c2cc1C(=O)O",2.88419919260725]
[null,null,"O=C(O)CC1=CCCC=C1",2.9592292567854,null,"C/C=C/C/C(C)=C\\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1",5.3355639898278]
[null,null,"CCNc1cc(O[C@@H](CO)C(O)C(=O)O)ccn1",3.37656008323326,null,"O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O",3.87223689750618]
[null,null,"CCCCNC(=O)CC(O)C/C=C\\CC=N",3.46457042738657,null,"Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1c(F)cccc1F",2.36660434785946]
[null,null,"NC(=O)[C@@H](CC(=O)O)C(=O)O",2.80210340721658,null,"O=C1NC(=O)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1",2.69670815324984]
[null,null,"O=C(O)C[C@@H](O)C(O)c1cncnc1",3.41382418534446,null,"CCCCCCCC/N=C1\\OC[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)N12",4.31737464712526]
[null,null,"C/C=C/[C@@H](C(=O)O)[C@H](O)C(=O)O",3.74411560640429,null,"[NH3+]CCCCNC1=N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",5.0173304005533]
[null,null,"O=C(O)/C=C(\\O)C(=O)Nc1ccccc1O",2.36184901202096,null,"CN(Cc1ccco1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O",2.69668513596314]
[null,null,"CC(C)OC[C@@H](O)[C@H](O)CO",3.34325888678819,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",4.41361201850629]
[null,null,"O=C1C[C@@H](CO)C[C@H](CC2=NC[C@@H]3C=CCN23)O1",4.67371032522708,null,"COCCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F",3.14183019793067]
[null,null,"CC/C=C/NC(=O)C(=O)CCO",3.23782377294629,null,"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12",4.75444376295048]
[null,null,"C/C=N/C(=N)CC(=O)CC(O)C(=O)O",4.07931827199611,null,"CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1",3.69042194123854]
[null,null,"CC1CCN2C(=O)C[C@H](CO)[C@@H](O)C=C12",4.33833325689028,null,"CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2",2.64124487407904]
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[null,null,"CCCS(=O)(=O)c1ccccc1",1.58122967329595,null,"C[NH+](C)CCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1",4.50668324930758]
[null,null,"Cc1ccc2c3c(cccc13)C=CC2",2.43873687087037,null,"CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC[NH3+])C(C)(C)C",3.9709935248984]
[null,null,"CCc1cccc2ccccc12",1.38469496800124,null,"CC[NH2+]C1C(=N)N(Cc2ccccc2)C(=O)NC1=O",3.74067334971238]
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[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O",5.10742293878729]
[null,null,"CC1=C(c2ccccc2)C=NC(=O)C1",2.64765827799983,null,"O=C(O)c1ccc(O)c2ncccc12",1.92374922474539]
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[null,null,"C/C=C/C1=C[C@H](C)C[C@@H]2C[C@@]3(C)CC[C@@H]2[C@@H]1[C@@H](C)C3",5.92849932713868,null,"COC(=O)c1c(O)cccc1OC/C=C/c1ccc(F)c(-c2cc(C(=O)O)no2)c1",2.65096963713379]
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[null,null,"Cc1cccc2ccccc12",1.31068206706646,null,"Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O",2.68296737918855]
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[null,null,"C/C=C(/CCCCCC)c1ccccc1",1.97252524760534,null,"O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1",2.37892230825355]
[null,null,"C=CC[C@H]1c2cnc(C#N)cc2C(C)=C2C[C@@H](C(C)C)CC[C@H]21",4.31002355904331,null,"CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O",2.75125088305968]
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[null,null,"C1=CC2=Cc3cccc4c3C(=CC2C=C1)CCC4",3.7279159328087,null,"CS(=O)(=O)c1ccc(-c2cc(-c3ccc(O)cc3)cnc2N)cc1",2.04673475576958]
[null,null,"c1ccc2c(Cc3ccc4c(c3)CCCC4)cccc2c1",1.80292713691568,null,"CO[C@H](c1ccccc1)c1nc2cc(F)c(F)cc2n1[C@H](C(=O)N[C@H]1CC[C@H](O)CC1)C1CCCCC1",3.56513188947101]
[null,null,"Cc1ccccc1",1,null,"NS(=O)(=O)c1ccc2c(c1)CCC2",1.87283205770113]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)n([C@H](C(=O)NC3CCCCC3)C3CCCCC3)c2c1",2.93487562571173]
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[null,null,"C=Cc1cccc2c1CCS2",2.81367774014338,null,"Cc1cccc(Nc2ccccc2)c1",1.30668546374091]
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[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"CCOc1ccc(S(N)(=O)=O)cc1",1.50261996978904]
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[null,null,"C=Cc1cccc(CC)c1",1.86303914689529,null,"CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)o[nH]2)=N1",3.45226292327432]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O",2.55505343526608]
[null,null,"CCc1ccccc1C(CC)c1ccccc1",2.19963276108016,null,"N=c1[nH]nc(S(N)(=O)=O)s1",3.91275871578793]
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[null,null,"Cc1cc2ccccc2c2c1C=CCC2",2.42722123069202,null,"CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",3.74810333754684]
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[null,null,"C1=Cc2ccccc2CC1",2.18758475129089,null,"O=P(O)(O)c1cccc(-c2ccc(C[C@@](Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1",3.6422923401607]
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[null,null,"C/C=C1\\C/C=C\\C(C)c2ccccc2C1",3.48651812174474,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O",4.35092583290406]
[null,null,"Clc1cccc2ccccc12",1.35392533629723,null,"N=c1nc[nH]c2c1nc(SCC(=O)NCCc1cccc(Br)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",4.08515732931747]
[null,null,"C=CC(/C=C/C(CC)Cc1ccccc1)C(C=C)c1ccccc1",3.70422489900599,null,"CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1C[C@H](C2CC2)Oc2ccc(CC(C)(C)C)cc21",4.52435194064184]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2[C@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C1CCCCC1",4.53525187353662]
[null,null,"Cc1ccc(C)c2ccccc12",1.44827278312729,null,"N=C1N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1",4.55062916253164]
[null,null,"C1=CC2=CC=C3CCCC4=C3[C@@H]2C(=C1)C=C4",4.13774000780615,null,"CC(C)[C@H](O)[C@@H](O)C(=O)N[P@@](=O)(O)O[C@@H]1C[C@H](O)[C@H](n2cnc3c(N[P@](=O)(O)O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O)ncnc32)O1",5.72691076798298]
[null,null,"C1=CCc2ccccc2C1",2.36338013590628,null,"O=C(O)C1=CC=CC(O/C(=C\\C2C=C2)C(=O)O)C1=O",4.2591511094665]
[null,null,"C/C=C1\\Cc2ccccc2[C@]2(C)CCC[C@H]3C[C@]132",4.49835304111685,null,"O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23",2.9800895110329]
[null,null,"C1=C2CCCc3cccc(c32)CC1",2.50045750148811,null,"CC(C)N(c1ccc(Oc2ccccc2)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1",2.300042699299]
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[null,null,"C=NC1=c2ccccc2=C/C(=C\\C=C\\C=N/C)C=C1",3.99710376869934,null,"OC[C@H]([NH2+]C[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1",5.38943814692775]
[null,null,"C#Cc1cccc2ccccc12",1.89260749547377,null,"O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)N3CCC([NH2+]Cc4ccccc4)CC3)c(Cl)cc2N1",5.05812712218119]
[null,null,"C1=Cc2cccc3nccc(c23)C=C1",2.61305640986796,null,"CCCCCCCCCCOc1cccc(COc2ccc([N+](=O)[O-])cc2C(=O)O)c1",2.10337433297302]
[null,null,"CC[C@@]1(C)C[C@H](CCCCCCN)[C@H](C)[C@]23CC[C@H]2CC[C@@H]13",4.9123507614261,null,"CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1",1.95009045611163]
[null,null,"C=C/C=C/c1ccnc2ncccc12",2.72354887837506,null,"CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",4.30628006473686]
[null,null,"C=C(C)c1cccc([C@@H](C)C(CC)CCc2ccccc2)c1",2.95960042947849,null,"CC(=O)N[C@@H]1[NH2+]C(C)[C@H](c2ccc(Cl)c(S(=O)(=O)NCCO)c2)S1",4.38973575056246]
[null,null,"CCC1C[C@H]2[C@H]3CCCC4CCC[C@@H]1[C@@H]1C=CCC[C@]12[C@H]4CC3",6.25527311767522,null,"COc1cc2nc(NCCC[NH+](C)C)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",3.86034803080151]
[null,null,"CC1c2ccccc2CCc2ccccc21",1.88603227240234,null,"CNc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC",2.51536026627697]
[null,null,"c1ccc2ccccc2c1",1,null,"O=C1COc2c(CC[NH2+]CCN(C(=O)CC[NH2+]CCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1",3.99821023204931]
[null,null,"CCC1=CC=CC=C2C=CC=C[C@@H]21",3.98971650513871,null,"C=CC[N@H+](Cc1ccccc1C(=O)NCc1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OC[C@H](CCC(=O)O)O2",4.12909447916491]
[null,null,"c1cc2cccc3ccccc3c-2c1",1.28674981646137,null,"COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",4.79917071116296]
[null,null,"c1ccc(-c2cc3c(cn2)CCCCC[C@@H](c2ccccc2)C3)cc1",2.88099214724612,null,"CC(C)=CCC/C(C)=C\\C[NH2+]CC[NH2+][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3",5.44568157253554]
[null,null,"CCc1ccccc1-c1ccccc1",1.29206932865649,null,"O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12",2.90775102192148]
[null,null,"c1ccc2c(c1)ccc1ccccc12",1.19691912603151,null,"NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1",1.94933302658689]
[null,null,"Cc1ccc(CCc2cccc(CCc3ccccc3)c2)cc1",1.54528448033429,null,"O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](CC2CCCCC2)CC1",3.61647580332235]
[null,null,"C=Cc1ccccc1/C=C\\C/C=C/[C@H](C)CCC",3.26708501274837,null,"COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]Cc2c(C)noc2C)C4)c2ccccc12",3.73470988452467]
[null,null,"CCC[C@H](C/C=C(\\C)c1ccccc1)Cc1ccccc1",2.53563445932126,null,"Cc1cccc(C)c1-n1c(=O)c2cc(C(=O)[C@@H]3C(=O)CCC[C@H]3O)ccc2n(C)c1=O",3.43967630063505]
[null,null,"C[C@@H]1CC=Cc2cc(C#N)ccc21",3.19865176063712,null,"CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCC[NH+](C)C",3.20215937818625]
[null,null,"C=Cc1cccc2c1C(C)=CCC2",2.78171376248283,null,"CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1",3.75206719960007]
[null,null,"c1ccc2c(c1)CCC[C@@H]2c1ccncc1",2.41450827703692,null,"CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C",4.04437083571794]
[null,null,"CCCCC1C=CC[C@]2(C)C1CC=C[C@@H]2[C@H](C)CCC",4.56353730691164,null,"Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1",1.63651306301895]
[null,null,"C[C@@H](c1ccccc1)c1cccc2c1CCC=C2",2.76952139966889,null,"CC(C)(C)c1ccc(C2C=CCN3CCS(=O)(=O)N=C23)cc1",3.55778380515529]
[null,null,"c1ccc2ccccc2c1",1,null,"CCCCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O",3.90098694808684]
[null,null,"C1=C2CCCC[C@@H]2C=c2ccccc2=C1",3.4379654204925,null,"C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1",3.14665397153043]
[null,null,"CC1(C)CCC[C@@H](c2ccccc2)[C@@H]1c1cccc2ccccc12",2.86118465118427,null,"N#Cc1ccc(OCCC[NH+]2CCC([C@@](O)(c3cccc(F)c3)C3CCCC3)CC2)cc1",3.93272585549891]
[null,null,"C[C@@]12CCCC[C@H]3CCC[C@@H](CC1)[C@H]32",3.68266757105795,null,"N=C(NO)NCCC[C@H]([NH3+])C(=O)O",4.46019123721777]
[null,null,"Cc1cc(CC2=CCCCC2)cc2ccccc12",2.19826593397449,null,"CC1CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=CC3=O)[C@H](C)CC[C@]12C",4.20352721855997]
[null,null,"Cc1ccccc1[C@@H](C)c1ccncc1",2.33551633283597,null,"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O",2.6870391727118]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1",2.55543083868169]
[null,null,"Cc1ccc2cccc3c2c1-c1ccc(C#N)cc1C3",2.31188529141265,null,"[NH3+][C@@H](CCC1CCCC1)P(=O)(O)O",3.81863249125785]
[null,null,"C=C[C@]12[C@H](C)[C@@H]3CC[C@H]1[C@H]2CC(C)=C3C",5.53854870748354,null,"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",4.35055235335933]
[null,null,"CC[C@H]1C[C@H](c2ccccc2)C[C@]2(C)[C@H](C)CCC[C@]12CC",4.01194965424401,null,"Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1",6.00770961088187]
[null,null,"c1ccc2ccccc2c1",1,null,"O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)N[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1",4.61577455662837]
[null,null,"CCC(/C=C/C[C@@H](C)[C@@H](C)c1ccccc1)=C(C)C",3.45420381692333,null,"COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]([NH3+])c1ccc(C)cc1",3.74194730118613]
[null,null,"Cc1cccc(-c2ccccc2)c1",1.15925513462421,null,"COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1",2.53128244060938]
[null,null,"CCC1C=c2cncc3sc4cncc(c4c23)=C1",3.87729234906883,null,"CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1",3.35870402159262]
[null,null,"NC(=O)[C@H]1NCCS1",3.9533848278077,null,"Cc1ccc(Nc2ccccc2C(=O)O)c(C(=O)O)c1",1.74550880238444]
[null,null,"NCC1=CCC=NC1=O",3.85362369953325,null,"C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12",4.6447944714525]
[null,null,"O=C(O)c1ccsc1",2.18787686178345,null,"O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O",4.0176926081497]
[null,null,"C=CCCCN",2.53744785597846,null,"NC(=O)c1cccc(N)c1",1.64675654616269]
[null,null,"CCC1=CCC(=O)N[C@@H]1O",4.01239295041538,null,"Cc1ccc(-c2cc3c(c(=O)[nH]2)C=CCN3C)cc1",2.732528430704]
[null,null,"CCCCN",1.97423311601617,null,"COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1",2.66404974534403]
[null,null,"CCCC(=O)C(=O)O",2.15613140723799,null,"O=c1[nH]c2sccc2c2ccccc12",2.26384306223998]
[null,null,"CC=C=CC(=O)O",4.01859281729331,null,"COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1",3.26105339523673]
[null,null,"CC[C@@H](N)C=O",3.74647669612859,null,"NS(=O)(=O)c1ccc(-c2ccccc2)cc1",1.39696078304064]
[null,null,"NCC1=CCCN=C1",3.93109093901057,null,"CC[C@@]12C[C@H](C(=O)OC)C3=Nc4cc(OC)c(OC(C)=O)cc4[C@@]34CC[N@H+](C[C@@H]3O[C@@H]31)[C@@H]24",5.99764941068875]
[null,null,"CCC1=NNC(=O)C1",3.32561532332191,null,"COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1",2.54743203690584]
[null,null,"CCC1=NC(=O)N=C1",3.75128385479044,null,"CO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1",2.75270882214616]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc(OC)cc1",3.6193455735241]
[null,null,"CCC(=N)C(=O)NC",3.27274063800722,null,"CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCCC1",3.54371535915736]
[null,null,"O=C(O)[C@H]1CCCCN1",2.65437230891414,null,"NS(=O)(=O)c1ccc(OCCCC[NH3+])cc1",2.53049882499868]
[null,null,"NCCCC(N)=O",2.06766974037023,null,"Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1",3.76577715068349]
[null,null,"CCNCC=O",2.96328631751693,null,"CC1C=NC(=O)NC1=O",4.1824887704526]
[null,null,"C/C=C(/O)CC(=O)O",3.22708294569953,null,"O=C(O)C(=O)CP(=O)(O)O",3.06424244359859]
[null,null,"NC/C=C(\\O)C=O",3.95881589421638,null,"CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1",5.07060295637034]
[null,null,"C[C@H](O)CNCCCCN",2.61800320682564,null,"CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c(S(C)(=O)=O)s1",4.11022058827515]
[null,null,"NCCCCC(=O)O",1.74113909954568,null,"CCCCCCC/C=C/C(=O)O",1.99095834462461]
[null,null,"Nc1ccccc1",1.26336974037023,null,"[NH3+]CCC[NH2+]CCCCCC(=O)CS",4.81843679870988]
[null,null,"C/C=C(\\C)CO",3.12105054828616,null,"COc1c(O)ccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3",2.78826987407904]
[null,null,"CC[C@@H](N)CN",3.23694746535936,null,"O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1",1.62932293824857]
[null,null,"C=NCCCS",4.31151227905539,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1",3.64122126306024]
[null,null,"O=C(O)c1ccsc1",2.18787686178345,null,"C[P@](=O)(O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12",3.66794206917959]
[null,null,"NC/C=C/C=N/C(=O)Nc1ccccc1F",2.92980385996371,null,"CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1",2.41718812462218]
[null,null,"CNC(=O)CC(N)=O",2.38989602262261,null,"COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@@H]3CC[C@H]1C[N@H+](C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21",5.60207543304545]
[null,null,"NC(=O)c1cccnc1",1.69081569953324,null,"CC(C)C[C@@H](CCS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1",3.4456434661916]
[null,null,"O=C(O)C(=O)c1cccnc1",1.9983034132203,null,"O=C(O)c1ccc(-c2ccc(F)cc2)c([SH](=O)=O)c1",2.56706994944167]
[null,null,"NC[C@@H](N)C(=O)O",2.98351489273755,null,"O=C(O)c1cccc(-c2ccc(O)cc2)c1",1.5031115522714]
[null,null,"NC/C=C/C(=O)O",2.89349281729331,null,"CC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@H]1O",4.49933115805188]
[null,null,"O=c1[nH]c2ccccc2[nH]1",1.85628846481874,null,"Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1",2.29405835285549]
[null,null,"O=C(O)[C@@H]1CNCCN1",3.17749661660645,null,"N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1",2.46292934417126]
[null,null,"C/N=C(\\C)C(=O)O",3.09508150507611,null,"CC(C)(F)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C=N)CC1",4.41801634676745]
[null,null,"O=C(O)[C@@H]1CCCN1",2.73564706556994,null,"CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1",2.55841749056246]
[null,null,"CCC(C=O)/C=C(\\O)C(C)O",4.44227756810687,null,"CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1",2.9641073544357]
[null,null,"O=C1CCCCO1",2.28487666344715,null,"Cc1c(N)cccc1N",1.96376262261017]
[null,null,"CC(O)c1ccsc1",2.87159741522029,null,"C/C=C\\NC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1",3.0820437666685]
[null,null,"CC(CO)C/C=C\\O",3.80887293969581,null,"N=C(N)Nc1cccc([C@H](C[P@](=O)(O)CCCc2ccccc2)C(=O)O)c1",3.30193754529601]
[null,null,"CNCCC(=O)O",1.95897743267792,null,"Brc1cnc2c(NCc3cncnc3)cc(-c3ccccc3)cn12",2.5699933673703]
[null,null,"C=CC(N)CC(N)=O",3.6262883243112,null,"CC1(C)C(=O)Nc2ccc(-c3ccc(F)cc3)cc21",2.039678841928]
[null,null,"C[C@@H](N)C(=O)O",2.31960284997475,null,"OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",4.07500479494264]
[null,null,"OCc1cscc1O",3.13937196667855,null,"Cc1nc(Nc2ncc(C(=O)Nc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)s2)cc(N2CC[NH+](CCO)CC2)n1",3.51719574096875]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C",2.22425516542366]
[null,null,"NCC/C=C\\C=C/O",3.65770273590932,null,"CC[NH+](CC)CCNS(=O)(=O)c1cccc(OC)c1",3.18277113287362]
[null,null,"C/C=C(/CC)C(=O)O",2.73990602262261,null,"O=C(O)c1ccccc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1Cl",2.22768201553831]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1",2.41557006883182]
[null,null,"C/C=C(\\C=O)CN",3.79831589421638,null,"On1cccc(C(F)(F)F)c1=S",2.96036736785945]
[null,null,"CC/C=C\\CCNC(=O)/C=C/CN",2.98041667308574,null,"COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCC[NH+]4CC[NH+](C)CC4)c(OC)c3)n2)c(OC)c1",4.02712410813047]
[null,null,"CC/C(=C/CN)CO",3.37604019844678,null,"CNC(=O)[C@H](CC(C)C)[NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1",3.7255814348368]
[null,null,"CC(=O)C(N)=C(C)C",3.12667027363475,null,"C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",3.99362819173001]
[null,null,"CSc1ccccc1O",1.95722677645632,null,"Cc1ccc(C(=O)NC2CC2)cc1/N=C1\\CC(=O)N(C)c2c1cnn2-c1ccc(F)cc1F",2.9533055938931]
[null,null,"NC/C=C/C(=O)O",2.89349281729331,null,"Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1",2.80565547838781]
[null,null,"CCc1ccsc1",2.205960509601,null,"O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2",3.55176657111676]
[null,null,"NCCCCC(=O)O",1.74113909954568,null,"[NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1",3.03714712415367]
[null,null,"CC1=C2N=NN=C2C=CC1",4.14013992370469,null,"COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2F)c2ccccc12",2.05912179715596]
[null,null,"C/C=C(\\N)C(N)=O",3.41597019285892,null,"CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3ccc(C)s3)cc21",2.98489634914052]
[null,null,"NCCC(C=O)C(=O)O",3.49363007480043,null,"C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O",2.75807507331439]
[null,null,"CCCc1cc(C)noc1=O",2.49177110552799,null,"COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1",3.35106127768554]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"C[N+](C)(C)CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O",3.83547262485527]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"O=C(O)c1ccc(C(F)(F)F)cc1",1.52418680883235]
[null,null,"NCC/C(O)=C\\CCO",3.38549146876401,null,"O[C@H]1[C@H]2[C@H](O)CCC[N@@H+]2C[C@H]1O",5.99433000599498]
[null,null,"Nc1ccccc1",1.26336974037023,null,"CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OP(=O)(O)O",4.85120821993317]
[null,null,"NCC/C=C\\CC=O",3.26755588276247,null,"CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1",2.05837996920831]
[null,null,"NCc1ccccc1N",1.86541569953325,null,"NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1",3.79124131587349]
[null,null,"N=CCCC(=O)O",3.07043897113946,null,"Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C",2.80417608202009]
[null,null,"CC/C(O)=C/C(=O)NC",3.13323937846301,null,"COc1ccc(S(=O)(=O)Nc2nccs2)cc1",1.8489579279944]
[null,null,"Oc1ccccc1",1.17656127883177,null,"COCCN(C[C@@H]1CCC[N@H+](C2CC3CCCCC3C2)C1)C(=O)C1CC([N+](=O)[O-])c2cccnc2C1O",5.44568366100621]
[null,null,"CSC[C@H]1C=CN=C1",4.76280471227106,null,"N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1",3.42380553898118]
[null,null,"O=C(O)[C@@H]1CNCCN1",3.17749661660645,null,"O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O",2.73501012429544]
[null,null,"COC(=O)c1cccnc1",1.57616167436782,null,"NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1",2.63708687891122]
[null,null,"NC[C@@H]1CNC(=O)S1",4.45129252011539,null,"O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1",2.29101447283316]
[null,null,"O=C(O)C1=CCCCC1",2.43352339184094,null,"COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F",3.8174993412645]
[null,null,"NCCCO",2.42271003909309,null,"CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12",3.23779373648424]
[null,null,"ONc1ccccc1",1.69673709285672,null,"CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)C(=O)O",3.17334612696708]
[null,null,"O=C(O)c1ccccn1",1.64006677645632,null,"COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F",4.52927358190229]
[null,null,"C=CC(=N)C(=O)O",3.79436114308516,null,"Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1",2.3820586123621]
[null,null,"NC(=O)C1=CC=NC1",3.73906147716806,null,"[NH3+][C@H]1CC[C@@H](Nc2cc(Br)cc3cc(C(=O)O)oc23)CC1",3.2859979880984]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[NH2+]C(O)[NH2+]NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1",4.00380257920966]
[null,null,"C/C=C/C(N)=O",2.96936131751693,null,"O=C(O)c1cccc([C@@H](O)P(=O)(O)O)n1",3.21575926664635]
[null,null,"CNC(=O)[C@H]1NCCS1",3.78967938583722,null,"Cc1ncn(-c2nc3c(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)cnn3cc2C)n1",3.5812579990933]
[null,null,"O=C(O)c1ccncc1",1.61388646876401,null,"C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)O)C1",2.84227885583373]
[null,null,"O=C1Cc2occc2C(=O)N1",2.96182614274884,null,"Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c2cc(C)on2)cc1",3.28408305258244]
[null,null,"NCC1=CC=COC1",3.99955715974635,null,"Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1",3.5990211661665]
[null,null,"O=C[C@@H]1CCCNC1",3.43911842464564,null,"CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O",2.40627733385297]
[null,null,"CC#C/C=C\\C",3.99578535597846,null,"O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1",3.42016553172234]
[null,null,"C/C(=C\\C=C/O)CO",3.70718085778744,null,"CCCCc1ccccc1",1.10495318630415]
[null,null,"NCCCCCCO",1.85640623241282,null,"N=C1Nc2cc(OCCC[NH+]3Cc4ccccc4C3)c(OCC3CC3)cc2C12CCCC2",4.22907659727601]
[null,null,"CC/C(O)=C/C(=O)O",2.98097448416107,null,"CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC",4.13594123831393]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"CC[NH+](CC)CCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1",3.52741262796547]
[null,null,"C[C@H](CO)C(=O)O",2.79963796966063,null,"O=C(CO)C[C@@H](Cc1ccccc1)C(=O)O",2.49702322458936]
[null,null,"C/N=C/CCCCN",3.01425937926596,null,"CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1",2.54020466004727]
[null,null,"NCC/C=C/C(N)=O",2.99723580284239,null,"CCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)N[C@@H]2O1",4.63059722303073]
[null,null,"CCc1cn[nH]c(=O)c1",2.51392523799478,null,"c1ccc(CNc2ccc(OC[C@H]3CCC[NH2+]3)cc2)cc1",3.23768075728559]
[null,null,"CCC(=O)O",1.64437803263801,null,"O[C@H]1NC=CC2=C[C@@H](OC[C@@H]3CC[NH2+]C3)[C@H](Cl)C=C21",6.08479538309466]
[null,null,"NC/C=C/C(=O)O",2.89349281729331,null,"CC#Cc1ccc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc2c1C",2.70971694994838]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12",3.9240048620716]
[null,null,"O=C(O)[C@@H]1C=CCC[C@H]1O",3.76907828346684,null,"CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2[C@@H](O)CO)N1C(=O)CCCc1ccccc1",3.78408828921255]
[null,null,"CCC/C=C/C(N)=O",2.63504679185338,null,"CCCCc1c(C)nc2ccc(OC)cc2c1SCCC#N",2.4973059874597]
[null,null,"NC1=CC2=C(N)N=CN(c3cc(/C=C/C=C/CCC(=O)O)ccc3O)C2C=C1",4.1462971783863,null,"NC(=O)c1ccc(F)c(Cl)c1",1.60567407635027]
[null,null,"CC1=CN2C(=CC3=C[C@@H](C(=O)O)C=C[C@]34C[C@H]24)C(/C=C/c2ccccc2)=C1",5.07549552962568,null,"Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl",3.86282275434715]
[null,null,"C[C@H](c1ccccc1F)N1C=CC=C(c2ccc(N3SC=C4CN=CC=C43)cc2)C1",4.16005297778342,null,"COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)C[C@@H](OC)C(=N)N2)cc1",3.5184916751292]
[null,null,"Clc1cccc(-c2ccccc2)c1",1.18564663259991,null,"O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1",2.45213436090315]
[null,null,"C=CC(C)[C@@H]1C(CCC/C=C\\C=C\\c2sccc2/C=N\\C)C/C=C\\CC[C@H]1CCC",4.86585378829468,null,"COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1",2.5944605090955]
[null,null,"C[C@@H]1C=C(c2cccc(/C=C/c3cccc(N)c3)c2)CC[C@H]1C(=O)O",3.33030840143312,null,"OC[C@@H]([NH2+]C[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1",5.38943814692775]
[null,null,"CNC(=O)NCC/C=C/C1=CC=COC1CCc1ccccc1",3.45943756260731,null,"CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1",4.01655321025635]
[null,null,"O=C(O)c1cccc(CSc2cccc(/C=C/c3cccnc3)c2)c1",2.16328558812606,null,"Cc1cccc(Cc2cc(=O)n3c(c2N(C)C)SC[C@H]3C(=O)O)c1C",3.40783100392858]
[null,null,"C/C(=C/C=C/CC(C)C(N)=O)CCCCCCC(=O)O",3.16030348169541,null,"Oc1c(Br)cc(Br)cc1Br",2.20646522466368]
[null,null,"CNC(=O)C/C=C/c1ccc2cnccc2c1",2.41326281417964,null,"COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O",3.54368214310039]
[null,null,"C=CC/C=C/c1cc(/C=C/c2ccc(C(/C=C/CC)CC=C)c(Cl)c2)ccc1OC",3.59990923035438,null,"O=C(O)C(=O)CC(=O)c1ccc2ccccc2c1",1.90063204137653]
[null,null,"NC(N)=NCC/C=C/CC/C=N/C1CSc2c(-c3ccccc3)cc(C(=O)O)cc21",3.84316171904216,null,"CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CCC(N)=O",3.95059748254833]
[null,null,"CCNC(=N)c1ccc(OC)c(-c2cc(/C=C/c3ccc(C(=O)O)cc3)ccn2)c1",2.60039855762506,null,"NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1",2.5569618211712]
[null,null,"COc1cc(/C(C)=C/c2ccc3c(c2)CC[C@H](C)C3)ccc1OCC(C)C",2.76351931615819,null,"O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO",2.15214034623944]
[null,null,"O=C(O)C[C@@H](C(=O)O)c1ccc(Cl)cc1",2.25702965126173,null,"COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1",3.16105583164296]
[null,null,"O=C(Cc1ccccc1)Nc1cc(-c2cccc(F)c2)ncn1",1.88447249398416,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O",4.62952026688441]
[null,null,"C=C/C(C=O)=C\\C=C\\C1=NCNC(c2cc(OC)c3oc(=O)cc(/C=C\\C)c3c2)C1",4.43549366474352,null,"Cn1c(=O)n(C2CC[NH+](CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21",3.58923612834884]
[null,null,"COc1ccc(CCc2cccc(C(F)(F)F)c2)cc1Cc1cc(C=N)cnc1N",2.65729765911181,null,"CSc1ccccc1Nc1nc(N2CC3(C[NH2+]C3)C2)nc2c(NCC3CC3)ncnc12",3.90402112197205]
[null,null,"CCc1ccc(/C=C/[C@@H](c2ccccc2)c2cnc3c(C)cccc3c2)cc1OC",2.91418346970529,null,"CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2",4.15025000599102]
[null,null,"COc1cc(C(O)/C=C(\\O)Cc2ccc(C(=O)O)cc2)ccc1OCCCCN",2.92165175312434,null,"Cc1ncc(C[n+]2c([C@@H](O)/C=C/c3cccnc3)sc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)c(N)n1",4.44444248313108]
[null,null,"CCC(=O)Oc1ccc(-c2ccc(CN3CC(C)=C(C(=O)O)C=C3C)cn2)cc1O",3.01992797157044,null,"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO",4.26397070825455]
[null,null,"O=C(Nc1ccccc1)C1=CC=C2SC=CC=C2C1",3.02301048198605,null,"CC(C)Oc1ccccc1C(N)=O",1.62786832143739]
[null,null,"Clc1cccc(-c2cc(-c3cccc(Cl)c3)ncn2)c1",1.88824550361425,null,"Cc1cn(-c2nc(Nc3cc(C)c(OCCO)c(C)c3)ncc2F)cc1C[N@H+]1CC[C@@H](O)C1",4.47139454448886]
[null,null,"CCc1cc(/C=C/c2ccc(C(=O)O)cc2)cc(-c2cccc(C)c2)n1",2.17299040422457,null,"CCNS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2",2.4558264150029]
[null,null,"Cc1ccc(/C=C/c2cccc(C(F)(F)F)c2)c2ccnnc12",2.45777101557738,null,"O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CC[NH+]1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1",4.25012898115751]
[null,null,"C=C/C=C/N=C(\\C/C=C/C1C(N)=NCC[C@@H]1N)CCCCCc1ccncc1",4.53244723068476,null,"CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",5.49194985010434]
[null,null,"COc1cccc(Nc2ncc(CCCC(=O)O)cc2Cc2cncc(CN)c2)c1",2.49891786100294,null,"COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC",3.31159553856669]
[null,null,"CCC(/C=C/C(=O)O)C(C(=O)O)c1cccc(/C=C/Cc2ccc(C=N)cc2)c1",3.74167896651768,null,"CC1=C(O)NC(=O)N(Cc2cn([C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)nn2)C1",4.31615001279094]
[null,null,"CNCC(/C=C/Cc1cccc(/C=C/CCCCC(=O)O)c1)=C/CN",3.04055112783428,null,"C[N@H+]1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1",4.10308154529601]
[null,null,"CC/C=C/CCCc1cccc(-c2cccc(-c3ccc(N)c(CC(=N)N)c3)c2)c1",2.55257492719257,null,"O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1",2.51809193403395]
[null,null,"Oc1cccc(CC/C=C/c2ccc(O)c(-c3ccccc3)c2)c1",2.09882950728672,null,"Cn1c(-c2ccc(N3CC[NH+](C)CC3)cc2)cc2c(Cl)cc(C(N)=O)nc21",3.46797009139267]
[null,null,"O=C(O)c1ccc(/C=C/c2ccncc2)cc1",1.83039625217022,null,"Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1",3.65287088522675]
[null,null,"COc1cc(-c2cncc(/C=C/c3ccncc3)c2)ccc1C(=O)O",2.26436662079202,null,"CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21",2.43950036251844]
[null,null,"C=C/C=C/C(/C=C/N1C=CCc2cnccc21)c1ccccc1",4.00159216516016,null,"O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(CC[NH+]2CCCC2)CC1",3.97732273557491]
[null,null,"Cc1cccc(CC2=CC(c3cncc(-c4ccccc4)c3)=NO[S@@H]2O)c1",3.64750809799593,null,"OCc1cccc(Br)n1",2.31749262261017]
[null,null,"CC/C=C/C/C=C(\\CCc1ccc(C(=O)O)cc1)Oc1ccccc1",2.45714739002279,null,"CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O",4.44311456702477]
[null,null,"COc1cc(-c2ccc(CNCC(=O)O)cc2)c2ccncc2c1",2.10377126552847,null,"CCCN(CCC)C(=O)c1cc(C(=O)N/C(=C\\c2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1",3.85161495438857]
[null,null,"COc1ccc(C/C(C)=C/C=C/[C@H](O)C2CCCC2)c(/C=C/Cc2cncnc2)c1",3.60095747501033,null,"O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1",4.0532285383878]
[null,null,"COc1ccccc1CC1=CC[C@H](OP(=O)(O)O)CC1",3.14388150367343,null,"O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-c2cccnc2)ccn1",2.41089460477914]
[null,null,"C/C=C1/CCC=C(CC(C)c2cccc(-c3ccc(OC(=O)CN)c(CN)c3)c2)C1",3.53871900411003,null,"Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.74693511842201]
[null,null,"Cc1ccc(CCCCCCc2ccncc2)c(-c2ccccc2)c1O",2.11392685788471,null,"C[C@H](NC(=O)[C@H](CS)NC(=O)C[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O",4.41698366983958]
[null,null,"C=CCCCN1SC(/C=C/C/C=C(/F)C(=O)O)=CC1c1cc(O)c(O)c(C(=N)N)c1",4.54863507739113,null,"COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O",2.45553108183158]
[null,null,"Cc1c(O)c(-c2ccc(O)cc2)cc2c1=COC(c1ccc(C(=O)O)cc1O)C=2",3.57802269329528,null,"CC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@H]1C(=O)O",3.37471421304511]
[null,null,"O=C(O)c1ccc(/C=C/c2ccc(O)cc2)cc1",1.71567424952132,null,"Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1",3.21955946260244]
[null,null,"Nc1cccc2c1-c1ccccc1[C@@H](COc1ccc(S(=O)(=O)CC(=O)O)cc1)C2",2.93707429822768,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@H]3C[C@@H]3[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1",5.46422321215212]
[null,null,"O=C(O)CCCCCCC1=CCC(O)CC1",2.88018693088307,null,"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl",4.84144840278223]
[null,null,"CNc1cc(C(N)=O)c2c(c1)[C@@H]2C/C(C)=C/CCCCCC(=O)O",3.42528972106322,null,"CCOc1ccc([C@@H](C)[NH3+])cc1",2.89725162533418]
[null,null,"C[C@H](O)/C=C/C/C=C1\\CCc2ccc(Nc3ccc4c(N)ncc(N)c4c3)cc2C1",3.63790697843393,null,"CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C",2.9673229096869]
[null,null,"COc1cc(C(N)=O)cc(/C=C/c2cccnc2)c1O",2.29665068550132,null,"Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl",3.12952117605574]
[null,null,"COc1cc(C(O)c2cccc(-c3ccccc3)c2)ccc1Oc1cccnc1",2.47550971189759,null,"Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CC[NH2+]CC3)c12",3.07189017866579]
[null,null,"Cc1c(O)c(/C=C/C2=CN=CC2)c2cc(-c3ccccc3)ccc2c1C",2.97045287407904,null,"[NH3+][C@H](CCc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O",3.52571627911426]
[null,null,"Clc1cc(Cl)cc(/C=C2\\CC=C(c3cnsc3)S2)c1",3.61480139107696,null,"CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O",4.32144789475813]
[null,null,"Cc1nnccc1[C@H](C)c1cc2c(c(C)c1O)=COC(c1ccc(C(=O)O)cc1)C=2",4.18329686894343,null,"C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O",4.2332953658031]
[null,null,"O=P(=O)Oc1ccc(-c2cccc(/C=C/CCc3ccccc3)c2)nc1",2.57940722225718,null,"NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1",1.73780756143537]
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[null,null,"Cc1ccccc1CNC(=O)CCCC(c1ccncc1)C(F)(F)F",2.74653782357951,null,"CNc1cc(CN(CC2CC[NH2+]CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)O",3.380210451489]
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[null,null,"CCNC[C@H](CC(=O)NCC)C(=O)N[C@@H](CC)c1ccc(O)c(-c2ccccc2)c1",3.14057434147091,null,"CCn1cc(NC(=O)c2ccoc2)cn1",2.27320896853557]
[null,null,"CCc1cccc(CNC(=O)[C@H](Cc2cccc(C(=O)O)c2)[C@H](O)/C=C/CC=O)c1",3.29966994586651,null,"O=C(C[C@H](O)C(=O)O)c1ccc(O)cc1Br",2.82270978802593]
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[null,null,"CCC/C=C/Cc1cccc(CNC(=O)CC(=O)/N=C\\CC(C)(C)CCC(=O)O)c1",3.10786773060658,null,"N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12",3.24959807832531]
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[null,null,"C/C=C/CNC(=O)CCCC[C@H](CCC=C(C)C)C(=O)NC/C=C/C=C/NCCC",3.73225237838282,null,"O=P(O)(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)O",2.68528202875553]
[null,null,"CC(C)CNC(=O)CC[C@@H](Cc1ccc(F)cc1)C(=O)N/C=C/Cc1ccccc1",2.93636732990189,null,"CC(=O)Nc1ccc(Cl)c(S(=O)(=O)NC(C)C)c1",1.91118269276769]
[null,null,"NC(=O)C[C@@]12C=CC[S@@H]1C/C(=N/C(=O)[C@H](/C=C/C(F)(F)F)C(N)=O)C2",5.62302821613246,null,"Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc([C@H]3C[NH2+]CCC3(F)F)n2)n1",4.31884394715887]
[null,null,"Cc1nccc(-c2cc(NC(=O)[C@@H](CN)[C@@H]3C=CNC(N)S3)cs2)n1",4.62048814724612,null,"CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1",3.08828085461972]
[null,null,"O=C(O)[C@@H]1CC=CC[C@H]1Nc1ccc(O)cc1",3.13262389606778,null,"Cc1c2c(n3c1CCC[N@H+]1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O",5.75638828792359]
[null,null,"C/C=N/CC1=CSCCN1CC(=O)NC=C=C1c2cc(C(C)=O)cc(O)c2SC1C",4.7879210597015,null,"O=C(O)c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2",2.20964668631664]
[null,null,"CC/C=C\\Cc1cccc2ccc(NC(=O)[C@H]3CNCCc4ccccc4C3)cc12",2.93752098477643,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1",5.42928463830289]
[null,null,"C/C=C\\CC/C(=C/[C@H](CO)NC(=O)CN/C(=C\\C(C)C)c1ccccc1)C(=O)NC",3.75147182098841,null,"N=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.7431215194357]
[null,null,"C=C1CC[C@@H](C(=O)Nc2ccccc2)C=N1",3.30596191416066,null,"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C",4.39682810344359]
[null,null,"C/N=C1\\O[C@@H]2Nc3ccccc3[C@]23N2C(=O)[C@H](CCc4ccc(C)nc4)CNC[C@]123",5.57504975598467,null,"COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc(OC)c1OC",2.37823081515781]
[null,null,"CC(C)NC(=O)c1cccc(NC(=O)CCCCO)c1",1.72820614504178,null,"CC(C)COC(=O)N[C@H](C(=O)NN(CC1CC1)C(=O)N[C@@H](CC1CC1)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1",4.37644915911982]
[null,null,"O=C(Nc1csc(-c2ccccc2)c1)[C@H]1CNC[C@@H]2[C@H]1C[C@H]1O[C@@H]21",4.03572846811818,null,"Oc1c(Cl)cc(-c2cc(Cl)c(O)c(Cl)c2)cc1Cl",2.0364015910282]
[null,null,"C/C=C/c1ccc(-c2ccc(O)c(C[C@H](C)CCC)c2)c(C(=O)NCC)c1C(=O)O",3.22681706613409,null,"CCCCCCCC(=O)O",1.48347449488064]
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[null,null,"C/N=C\\C(C)C[C@@H]1CO/C2=N\\c3cccc(c3)C(C)NCCCNC(=O)C[C@@H](O)[C@H]21",6.24169613787298,null,"[NH3+][C@@H](Cc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",3.65328511774409]
[null,null,"C/C=C/C/C=C/C(C)[C@@H](NC(=O)[C@@H](N)[C@@H](COP)CC(F)(F)F)C(=O)NCC(C)C",4.6774482080503,null,"S=CNc1ccc2oc(C3=NCCN3)cc2c1",3.08454288953286]
[null,null,"C/C=C\\C[C@H](C)NC(=O)[C@H](CCCCCC)NC(=O)[C@@H](CNC=O)[C@H]1CC=CCC1",4.20097700577487,null,"CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)O)Cc2cn(nn2)CCCNC(=O)CC[C@@H](CO)NC1=O",5.50473539470565]
[null,null,"CCn1ccc2ccc(NC(=O)[C@@H](CNC=O)Cc3cccc(OC)c3)cc2c1=O",2.9547533932503,null,"NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12",3.65760320208447]
[null,null,"C/C=C/[C@@H](CC[C@@H]1C[C@@H](N)[C@@H](CC(N)=O)N(/C=C/CCC)C1=O)C(=O)NCC(C)C",4.78197267122054,null,"C[NH+](C)CCNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3cccnc3)n2)cc1",3.04259707230266]
[null,null,"CCCCC[C@@H](C(=O)Nc1cccnc1)[C@@H](O)CC(=O)N[C@@H](C)[C@H]1CC[C@H](C)CC1",3.51909446029119,null,"COC[C@H]1C[NH2+][C@H](C)C[N@@H+]1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21",5.01144236292363]
[null,null,"O=C(CC/C=C/Cc1cccc(F)c1)N[C@@H](CO)C1/C=C\\[C@H]2/C=C\\C[C@@H]1CC[C@H]2O",5.13269356574348,null,"Cc1ccc(CO)cc1N(c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1)C(C)C",2.94857432195378]
[null,null,"CNC(=O)/C=C/CC[C@H](C(=O)/N=C\\CC1=NCCCO1)C(=O)NCc1ccccc1",3.78362808755737,null,"O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)O)C2=O",2.58727275539927]
[null,null,"C=C/C=C/C(CNCc1ccccc1)NC(=O)NCCCc1ccccc1",2.88491627715854,null,"COc1c(Br)cc(Br)cc1C[NH2+]CCC/N=C1\\CC(=O)c2ccccc2N1",3.77509079700285]
[null,null,"Oc1cccc(-c2ccc([C@H]3CC=CC=N3)cc2)c1",2.92577289356475,null,"N#C[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)n1",2.84648320197513]
[null,null,"CCOC1=CC2=c3cnccc3=CC3=c4cccc5c4=C(C(=C1)C23)C(C)=C(CN)O5",4.57326463681404,null,"CCC[NH+]1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C(F)(F)F)c2)CC1",3.33647721561088]
[null,null,"C/C=C/c1c(O/C=C/C(=O)NC)cc2c3c(cc4ccc(C)cc42)C(C)(C)CCc13",3.33753941735357,null,"CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cc3ccccc3o2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O",5.34086235296373]
[null,null,"C=C(/C=C\\C)/C=C/C1=C2C(=CC1[C@H](C)C=C=CCC)[C@H](C)NC[C@@H]1CC=C[C@H](C)[C@H]21",5.77166582440628,null,"C[NH+](C)[C@H]1C[N@@H+]([C@H]2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1",4.83782225227288]
[null,null,"CC1=Cc2cccc(OCc3cccc(N)c3Cl)c2C=C2C3=CC=CC[C@H]3CN12",3.8784515089241,null,"CCCCCCCCCCCC[PH](C)(C)CC(P(=O)(O)O)P(=O)(O)O",3.68310648093188]
[null,null,"CC1=c2ccccc2=C(c2cccc(O)c2)CC([C@H]2CCCC=N2)=C1",3.79379519223825,null,"COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC",2.83203331958069]
[null,null,"C[C@H]1c2cc3c4c([nH]c(=O)c5cc6c(c2c45)=C2C(=CC6)C[C@H]4CC(=O)N[C@@H]1C24)C=N3",5.25875716871538,null,"C/C=C/C/C(C)=C\\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1",5.96018764474865]
[null,null,"C=CCC1=NC(=O)C=C(c2cc([C@H](O)CC(C)C)c3ccccc3c2)C1",3.54657639599945,null,"CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc1c32",4.18131149832811]
[null,null,"CC1C=Cc2c3c(cc4c(CC=N)ccc1c24)[C@@H](c1ccccc1)C[C@@H](N)[C@H]3C",4.5832734354026,null,"C[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1",3.57557423573325]
[null,null,"C/C=C/c1cc(-c2cccc(CC)c2)cc(CC)c1CO",2.43243658001496,null,"N#Cc1c(Oc2ccc(F)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12",2.67937579435398]
[null,null,"C/C=C\\C=C\\c1c(O)cc(C)c2cc3c(cc12)[C@H]1c2ccccc2CNC(=O)[C@@H]1C3",3.86709058220691,null,"COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC",3.51447438283942]
[null,null,"CC1=NC(=O)CC(c2cc(-c3ccccc3)cc([C@@H]3CC=CNC3)c2)=C1",3.60052243892552,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.7054878729075]
[null,null,"Oc1cc2cnccc2c2cc(-c3ccccc3)ccc12",1.957621039787,null,"Oc1cc2c(cc1Cc1ccc(C(F)(F)F)cc1)OCO2",2.14568038705537]
[null,null,"C/C=C(/C=C/CC)c1ccc2cc3c4c(c(OCC(=O)O)ccc4c2c1)C=NC3=O",3.24132887436715,null,"CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)NC(=S)N1C",2.76799970958216]
[null,null,"N=CC1=c2ccccc2=C(/C=C/CC(N)=O)C1c1ccccc1",3.63822046627081,null,"Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12",2.89455881007086]
[null,null,"CCC1=C(Cc2ccccc2-c2ccncc2)C2C=CC(c3ccccc3)=CC2=C1",3.38024434652703,null,"[NH3+]Cc1ccc(C(=O)O)cc1",2.54329264398953]
[null,null,"C/C=C/c1cc(O)cc2c1ccc1c(C3C=CCCC3)cc(-c3ccccc3)cc12",3.20959161414706,null,"CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1",3.0577703531288]
[null,null,"C1=Cc2cc(Cc3ccnc(-c4cccnc4)c3)ccc2CC1",2.46889495692032,null,"C[C@@H]([C@H](O)c1ccc(O)cc1)[NH+]1CCC(Cc2ccccc2)CC1",3.86456791922058]
[null,null,"CN[C@H]1C=c2cc3ccccc3c3c(=O)n4ccc5c6ccccc6c(c(c23)c54)=C1",3.73422080995125,null,"CCOP(=O)(COc1ccc(CCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)cc1)OCC",2.9637859556087]
[null,null,"C1=CC(c2cccnc2)=CC2=c3ccncc3=C3C=c4ccccc4=CC3C2=C1",4.00285181206923,null,"C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O",3.43736310382985]
[null,null,"C/C=C(/C)C1=C[C@H](O)c2ccc3c4c(c5ccc(N(C)C)cc5c(c24)C1)C=C(C)C3",4.06731446629491,null,"C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1",3.0045680950847]
[null,null,"c1ccc(Cc2cc(-c3cccnc3)ccc2-c2ccccc2)cc1",1.76842600540741,null,"Nc1nc(N)nc(N)n1",2.32521667484806]
[null,null,"NCCc1ccc(C2=CCSN=C2)cc1Cc1ccccc1",2.99072264712758,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C=N)cc1",4.13614481736218]
[null,null,"OC1=Cc2c(C3=CC=CC3)ccc3c(-c4ccccc4)c4ccccc4c(c23)C=C1",2.97138189790673,null,"C[C@@H](O)[C@@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12",3.29038286359068]
[null,null,"N=Cc1cc(/C=C/c2ccncc2)c(-c2ccccc2)s1",2.8062875410277,null,"CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O",2.62385052832885]
[null,null,"COc1cc2c3c(cc4c(C)c(C=O)c5nccc1c5c42)C(C)=CC=C(NC=O)C3",3.6162143042314,null,"C/C=C\\O[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)O1",5.39199250264209]
[null,null,"C=CC/C=C/C1=NC(=O)C=C(c2ccc([C@@H](C)C(C)(C)N)c(-c3ccccc3)c2)C1",3.81917655420699,null,"COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccccc2)cc1",3.18746444359305]
[null,null,"Cc1cc2c3c4c5c(cc3c1)CNNC(C)C[C@H]5C(=O)C4=CC(CNC(N)=O)=C2",4.57615176201486,null,"CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C",3.55438411109902]
[null,null,"C[C@@](O)(CC(=O)O)c1cc2c3c4c(ncnc4c(O)c2cn1)CC=C3",3.96988309830479,null,"CO[C@H](CO)Cn1ccc(Nc2cc(-c3ccccc3C)c(C)cc2OCC[NH3+])n1",3.54927140230008]
[null,null,"CCC1=CN=C2C=c3ccccc3=C3C=C(c4cccc(N)c4)C=C1C23",3.96506251989718,null,"C=C1CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O",4.03700552733779]
[null,null,"C=C/C=C/c1c(O)cc(CCCCC)cc1/C=C/CC(N)=O",3.06414731683366,null,"O=C1[C@@H](O)c2ccccc2N1CCc1ccccc1",2.42801355290541]
[null,null,"Cc1scc2c(/C=C/c3ccc(-c4ccc(F)cc4)cc3)c3ccsc3cc12",2.62995369850881,null,"O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2Cl)[nH]c(=O)c1O",2.93371959524714]
[null,null,"C/C=C\\[C@@H](C)C1=CC2C=CC=C3NCCC(=C32)c2cc3cc(C)c(CC)cc3cc21",4.43596303301192,null,"COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(C)=O",1.83136749337843]
[null,null,"N=CCCC1CC=Cc2c1cc1c3c(c(O)c4c5ccccc5cc2c14)CC=CC=3",4.09551731344775,null,"O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1",2.44285817160975]
[null,null,"O=C1NCCC2CCC/C(=C/c3ccnc4c(-c5ccccc5)cncc34)[C@@H]12",3.60103308178145,null,"CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21",3.79896389237585]
[null,null,"C[C@@H]1CC[C@H]2c3cc4c(ccc5ccc(O)cc54)cc3C(C)(C)[C@@H](C(=O)O)[C@@H]12",3.93442932581431,null,"COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O",2.75950469842225]
[null,null,"COc1ccc(-c2cc3c(c(-c4ccccc4)c2)CCCC3=O)cc1",1.97037262711447,null,"Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C",2.15837728559537]
[null,null,"Cc1cc2c3c(c(Cc4ccccc4)cc4c5c(cc1c34)CC=C(O)C=5)[C@@H](N)CC2",3.66337975617744,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)NCC(=O)N[C@@H](CS)C(N)=O",4.1242407135284]
[null,null,"NC/C=C/C=C/C=C(\\C=C\\Cc1ccccc1)c1ccccc1",2.73702008971591,null,"Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O",2.81145968688086]
[null,null,"CCC1=C(/C=C/c2cccc(-c3ccccc3)c2)CCCC1",2.28147152286723,null,"N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1",3.23200567508612]
[null,null,"Nc1c2csc(-c3ccccc3)c2cc2c1ccc1ccccc12",2.30198838362165,null,"CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCC(C)CC3)c12",3.37104916619221]
[null,null,"Cc1ccc2c(c1)cc1ccc3c4ccccc4cc4c([C@H](C)C(N)=O)cc2c1c43",2.98557120025862,null,"NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1",4.03595424124295]
[null,null,"Nc1cc(-c2cccc3cc(-c4ccccc4)ccc23)ccn1",1.87670357387881,null,"NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1",2.68419248827293]
[null,null,"CC1=NC(=O)Cc2c1sc(-c1ccccc1)c2-c1ccccc1",2.59224241361677,null,"O=C(O[C@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12",4.99023247626549]
[null,null,"Oc1cc2ccccc2c2cc3c4c(cc5ccccc53)CCCc4c12",2.42056055839472,null,"O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O",2.15573281938793]
[null,null,"CNC1=C/C(=C\\c2cc(C=N)c3c(c2)CCC(C)=C3)CC=C1",3.87089039015378,null,"Oc1cc(Nc2c(-c3ncccn3)oc3cnccc23)ccc1Cl",2.67588181497903]
[null,null,"NCCc1cc(-c2ccccc2)cc2c1cc(/C=C/C1=CC=CC1)c1cnccc12",2.94388717016256,null,"CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1",4.39659648703305]
[null,null,"CCc1cnc2ccc3c4cccc5c4c(cc3c2c1)[C@H]1CC(=O)NC(=O)[C@H]1CC5",3.45229497428637,null,"CC[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCC[NH2+]2)cc(S(C)(=O)=O)n1",4.43295135240518]
[null,null,"N[C@@H]1C=Cc2ccc3c(c2C1)C=C1c2ccccc2N=C2C=CC=C3[C@@H]12",4.32193304494962,null,"CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)O)c3)cc12",2.14271820482328]
[null,null,"Cc1cc2cccc3c2c(c1)c1ccc(CCC(=O)O)c2ncc(=O)n3c21",2.71142925854131,null,"C[N@@H+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1",4.07794239602651]
[null,null,"Cc1cc(/C=C/c2ccccc2)ccc1C(C)O",2.39676465075742,null,"Cc1noc(C)c1-c1cc(O)cc(C[NH+]2CCC(F)(F)CC2)c1",3.91679193643537]
[null,null,"CCc1ccc2c(ccc3c4cc5c(ccc6ccccc65)c(C)c4c(O)cc23)c1",2.36381302478063,null,"[NH3+][C@@H](CCC(=O)O)C(=O)O",3.81595151451794]
[null,null,"N=CC(=N)[C@@H]1CC=C2CC[C@@H]3C[C@H](N)Cc4c(Cc5ccccc5)cc1c2c43",4.43551625060394,null,"Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1",2.0631298182227]
[null,null,"C=C/C=C\\Cc1cc(C/C(O)=C/C=C(C)C)c2c(c1[C@@H](C)CC(=N)N)C[C@@H](C)CC2",4.57662935353201,null,"Nc1nccc(-c2cccnc2)n1",2.02699723988736]
[null,null,"Cc1cc2c(cn1)SCC2=C=CCNc1ccccc1",3.25621357896379,null,"CC(C)=CCN(CC[NH3+])S(=O)(=O)c1ccc(C(N)=O)cc1",2.96254114790469]
[null,null,"CC[C@@]1(CO)Cc2cc(-c3cccnc3)cc3c(C=O)ccc(c23)-c2ccccc21",3.25420203734455,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21",3.71949795376119]
[null,null,"C/C=C\\C(C)C1=C2C=CC3=C4C(=CC=C(C(C(N)=O)=C1)C24)[C@H](C)[C@@H]1CC[C@H](N)C[C@H]31",5.48413395627441,null,"CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C",4.04392134812712]
[null,null,"NC(=O)CN1C=c2cc(-c3ccccc3)cc3c2=c2c(c4c(cc2=C3)C=CCC4)C1",3.56922123553539,null,"CC(=N)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O",2.81302150394282]
[null,null,"CCC1C=C2C[C@H](N)C[C@H](C)c3cc(-c4ccc(C)cc4)c4cccc1c4c32",3.94860253265522,null,"CC(=O)NCCc1cccc(-c2cccc(C(=O)O)c2)c1",1.72435600635133]
[null,null,"O=C(O)c1ccc(-c2cccc3c(O)c4cccc(-c5ccccc5)c4cc23)cc1",2.0361461812793,null,"C/C(=C\\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)O",2.39916123521081]
[null,null,"CNC(=O)CCCCC/C=C/c1cccc2c(O)c3ccc4ccccc4c3cc12",2.44522840939601,null,"Cn1c(=O)ccc2ccccc21",1.70234563380602]
[null,null,"C[C@@H]1CCCc2c1c(-c1ccccc1)cc1ccccc21",2.51213403626468,null,"N=Cc1nc(CCC[NH+]2CCCCC2)cc(C2CCCCCC2)n1",4.09127614093476]
[null,null,"N[C@@H]1CCc2c3c(cc4c2ccc2ccc(O)cc24)-c2ccccc2C[C@@H]31",3.36863796204382,null,"CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)CCC[NH+](C)C",3.92924866061561]
[null,null,"OC1=C2C=CC=C3C(c4cccc(O)c4)=c4cccc5ccc(c(c45)C32)=C1",3.83980313207578,null,"C[NH+]1CCN(c2c(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)c(=O)c2=O)CC1",4.6882114157518]
[null,null,"Cc1cc(Cc2cc(Cc3cncnc3)c(C)c(C(N)=O)c2)ccn1",2.64002090031532,null,"OC[C@H]1O[C@@H](N/C(S)=N\\N=C\\c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O",4.15393523459114]
[null,null,"N[C@@H]1Cc2cc(-c3ccncc3)cc3c2[C@H](Cc2ccccc2-3)C1",3.22057750987488,null,"Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1",2.70281173944738]
[null,null,"C=C/C=C/c1cccc2c(CO)c(-c3cccc(CN)c3)cc(CCC/C=C\\C)c12",3.00205006136073,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[N@H+]21",5.68356246795855]
[null,null,"CCC1=C(C)CC2=Cc3cc(-c4ccccc4)ccc3C2=C1",2.75659643410983,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O",4.50801492523966]
[null,null,"C/C=C\\C(C)COC1=C2C=CC(c3ccccc3)=C3C=CN=C(C(NC(C)=O)=C1)C23",4.42539165555217,null,"O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1",2.77977995825254]
[null,null,"O=C1OCCc2cc(/C=C\\CCc3cccc(O)c3)ccc21",2.39663537641752,null,"N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]32)cc1",4.50625087716079]
[null,null,"CN(C)C1=NC(=O)C=C(c2cccc(-c3ccccc3)c2)C1",2.58362225828565,null,"O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2ccnc2c1",2.47569683816805]
[null,null,"C=C/C(C)=C\\c1ccc2cnc(-c3ccccc3)cc2c1/C=C/C=C(/C)C(=O)NC",3.06540127255719,null,"CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1",2.08953083483885]
[null,null,"CC1=C(c2cc(-c3ccccc3)cc([C@@H](C)C(=O)N=C=O)c2)CC(=O)NC1=O",3.49506209487196,null,"COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1",5.36528856998281]
[null,null,"C=C/C(=C\\C)c1cc2c(cn1)cc1c2cc(CCNC)c2ccc3c4c2c1ccn34",3.74161848296789,null,"O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1",2.31365170895112]
[null,null,"C/C=C\\c1ccc2cc3c4c(c(C/C=C\\CC)cc3cc2c1CN)[C@H](C)[C@H](N)CC4",4.12910201438623,null,"Nc1ccc2c(c1)C(c1ccccc1)N(CCCCCCc1cn(CCNc3c4ccccc4nc4ccccc34)nn1)c1cc(N)ccc1-2",3.52479720188957]
[null,null,"CCC1=CC2=C(C(=O)O)C=c3ncc4ccc(-c5ccccc5)c5c4c3C2C(=C1)C=5",4.02660415936046,null,"NS(=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",4.16166804848491]
[null,null,"C/C=C\\C=C\\C1=C2C=c3c4c(cc5c3=C(C=C2S(=O)(=O)C1C)CS5)C=NC(=O)C4",5.09476818005784,null,"C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1",3.03165282857494]
[null,null,"NC(=O)NCC/C=C\\C/C=C/c1cccc2ccc(O)cc12",2.63190797257137,null,"O=C(O)CCCn1c2ccccc2c2ccccc21",1.71051719527276]
[null,null,"Cc1cnc(=O)c2cccnc2ccc2cc([C@H](C)CN)sc2c1",3.52878713587398,null,"C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc21)c1cccc(Cl)c1F",3.98078425632147]
[null,null,"C=CCc1ccc2c(O)cc(CNCC)cc2c1/C=C/Cc1ccc(C)cc1",2.73189600620112,null,"CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)C=C4)cc3F)n2)c1",2.95265436512284]
[null,null,"NC1CCCCC(c2cc(O)ccn2)c2ccccc21",3.24795053004306,null,"Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1",2.14438823581678]
[null,null,"Cc1ccc(/C=C/CN)c(Cc2cc(C)n3c2[C@H](CO)C[C@@H](C)C3)c1",3.92728418227199,null,"CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C",3.64873092258511]
[null,null,"C/C=C\\C=C\\C1=Cc2c(c3ccccc3c3cnccc23)C(C)[C@@]1(C)[C@@H](C)CCN",4.39956940534613,null,"Oc1ccc(Oc2ccccc2)cc1",1.33051773390977]
[null,null,"CC/C(=C/Cc1ccc2c(ccc3ccccc32)c1)c1cc(F)cc(CC(=N)N)c1",2.66851392540366,null,"COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC",2.52638879607098]
[null,null,"CCc1c(C)cc2cc(C(C)C3=C(C)COC(C)=C3)cc3c2c1C=C1N=CC=C[C@@H]13",4.75280445782514,null,"C[C@@]1(c2ccccc2)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1",2.98646980005374]
[null,null,"Cc1c2ccccc2c2c3c(cc(-c4ccccc4)cc13)[C@@H](C)C(=O)NC2=O",2.94189542327433,null,"C[NH+](C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21",3.86650819213154]
[null,null,"Cc1cncc(C/C=C/C(c2ccccc2)c2ccccc2)c1",2.36463592681998,null,"C[NH+](C)C[C@H]1CC[C@H](N2C(=O)NCc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)CC1",3.53070320780763]
[null,null,"Cc1cccc(-c2c(C3=C(Cl)[C@H](N)OC=C3)sc3c2C=NCC3)c1",4.16316731303646,null,"CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1",2.78969443176583]
[null,null,"N=CC1=CC(Oc2ccccc2)C=C2C1=NC(c1ccccc1)=C2c1cccnc1",3.66505039665668,null,"CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1",3.27114501175917]
[null,null,"C=CC/N=C/C(c1ccccc1)c1cc(-c2ccccc2)ccc1OC",2.94951818791338,null,"CC(C)C[C@H](NC(=O)CN[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O",3.31932300666316]
[null,null,"CCc1cc(C)n2ccc(/C=C/c3ccn(C(C)C)c(=O)c3N)c2c1",3.20493685490573,null,"O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12",2.52650992126556]
[null,null,"C=CC(/C=C/c1c2c(nc3cc(OCC)ccc13)C(=O)N=NC2)/C=C/C(N)/C=N\\C",4.79267649402424,null,"CCc1cnn2c(NCC3=CC=CN(O)C3)cc(N3CCCC[C@H]3CCO)nc12",3.8612493111219]
[null,null,"C/C=C/c1cc2c3c(cc4ccccc42)CCCCc3c1-c1ccccc1",2.50247076953033,null,"CCC[C@H]([NH2+]C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)CC)C(=O)O",5.1267084770645]
[null,null,"C/C=C/Cc1ccc2c(ccc3cc4c(-c5cccc(Cl)c5)ccc(O)c4cc32)c1",2.50727827677002,null,"O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O",2.98355450179448]
[null,null,"OC1=C2C=C(c3ccccc3)C=C3C(c4ccncc4)=c4ccccc4=C(C=C1)[C@H]32",3.69984158075348,null,"COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC",2.5971216878326]
[null,null,"CCc1c(C)cc2cc([C@H]3C[C@@H](CO)CC[C@H]3C)cc3c4c(cc1c23)C(O)C=CC=4",4.43267557720344,null,"O=C(Cc1ccccc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1",3.21556055939444]
[null,null,"O=C(NC1CCCC1)c1ccc(/C=C/c2ccncc2)cc1",1.94368927434652,null,"O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br",2.19558432685996]
[null,null,"C/C=C\\[C@H]1CCc2cc([C@@](C)(CC)[C@@H](C)CCN)cc3c2c1cc1c(O)cccc13",4.25989006468679,null,"NC(=O)[C@H](CCCC[NH3+])NC(=O)c1ccc(-c2cccnc2)cc1",2.92421030929851]
[null,null,"c1ccc2c(c1)Oc1ccc3ccc4ccnc5cc-2c1c3c45",2.51065014086681,null,"Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2",5.08635898308345]
[null,null,"Cc1cccc2c(CC(N)=O)cc3cc4c(cc3c12)C(=O)C=NC4",2.95313167276829,null,"Oc1ccc(-c2cnc3ccc4ccncc4c3c2)cc1",2.07176917874482]
[null,null,"CC1C=C[C@H](C)C2C(=O)NS[C@@H]12",4.89209303594302,null,"COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1ccccc1F",3.8079729644145]
[null,null,"COc1cccc2c(c1)cc1c(=O)[nH]c(=O)c3c4cc(OC)ccc4ccc2c13",2.32724601512641,null,"CS(=O)(=O)Nc1cccc(S(=O)(=O)NC(=O)c2c(C3=CCC=NC3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1",3.24459681823687]
[null,null,"CNCCc1cc(Cl)ncc1Cc1ccccc1",2.19935152066647,null,"CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12",2.51590258471877]
[null,null,"C[C@@H]1CCC(O)c2c(O)cccc21",3.29493456423605,null,"CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21",4.55571036675213]
[null,null,"CC(C)(C)c1cc(-c2ccccc2)c(O)c([C@@H]2CCCN2)c1",2.75640905837906,null,"CC[C@@]1(C)CC(=O)NC1=O",3.37851444942919]
[null,null,"Nc1nn2c3c1CCC(c1ccc(-c4ccccc4)cc1)NC1CCCC(=C31)CC2",3.7422236006387,null,"C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O",2.75224147109664]
[null,null,"Cc1ccc(Cl)c(/C=C/C(N)=O)c1",2.13379095880003,null,"CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1",2.05748273386111]
[null,null,"C=Cc1sc2c(c1O)C(N)CSC2",4.5576274363128,null,"COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2",2.28728171328967]
[null,null,"C[C@H]1CCCC2=C(c3ccccc3)Cc3cc(C4=NCC=CN4)ccc3[C@@]21C",4.00107825007187,null,"CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O",4.33244009700715]
[null,null,"CCc1cc([C@@H](C)CCCc2ccccc2)cc(O)c1O",2.56470418809207,null,"N#CCc1ccc(O)cc1",1.88895617986232]
[null,null,"NCC[C@H]1CC[C@@H]2c3ccccc3Cc3cccc1c32",3.31598798901892,null,"CNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1",2.54171523309308]
[null,null,"CCCCCCCCCc1ccc2c(c1)[C@@H](CCC)[C@H](CCC)C[C@@H]2CCNCC",3.68099072913862,null,"CCCCNC(=O)[C@H](C)CC(O)[C@@H]([NH3+])C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12",3.93416916955832]
[null,null,"CCCC[C@H]1C[C@@H](C)[C@H](c2ccccc2)c2cc(C(=O)N3C=CC=CC3)ccc21",3.82332106335994,null,"CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C",3.98859438576229]
[null,null,"Oc1cccc(Cc2ccccc2)c1",1.43076726486662,null,"Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2",3.00009734957314]
[null,null,"CCNCCc1ccnc(-c2cccc(CC=N)c2)n1",2.65602428345509,null,"NC(=O)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)O",4.32591777998446]
[null,null,"NCc1cc2ccc3c4c(cccc4c-2c1C(=O)O)NC3",2.71735362043216,null,"OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1",5.56314466653993]
[null,null,"NCc1ccc2ccc3ccccc3c2n1",1.94680510382623,null,"CN(C)C1=NC(=O)c2ccccc2C1",2.65926046734894]
[null,null,"CC(=O)NC1=NC(=O)C2=C(C1)C[C@H]1C=CCC[C@H]1C2",4.42760401416199,null,"CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2",3.03809095585709]
[null,null,"Nc1cc(O)c2c(O)cccc2c1",2.22637821154728,null,"CCC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F",3.91841035956179]
[null,null,"C[C@@H]1c2cccc(CN)c2C(=O)N2CCCC[C@@H]12",3.29229734429153,null,"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@H](C=N)CCC(N)=O",4.18723446598648]
[null,null,"OCc1ccccc1C1=CC=CCC1",2.42856501345949,null,"CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cnoc3)cc21",3.26444838376602]
[null,null,"Nc1cccc2c1c(O)cc1ccccc12",1.91737389340853,null,"O=C1CCC[NH2+][C@@H]1CCCn1cnc2ccccc2c1=O",3.68632928908166]
[null,null,"CC1(C)[C@]23CCC[C@H](C2)[C@@H]2C(=O)NCc4ccc(c3c42)[C@H]2CCC=C[C@@]21C",6.06149885500831,null,"O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12",2.09600278967836]
[null,null,"CCNc1cc(C)c(/C(C)=C/c2ccccc2)c(O)c1",2.29830233385297,null,"O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O",1.89213385476712]
[null,null,"C=C/C=C/C1CC[C@@H](C)c2cccc(O)c21",3.90144867419094,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21",4.10275970100759]
[null,null,"CNc1cnc2nc(C)nc(Cc3ccccc3)c2c1",2.40183993332247,null,"O=C(COc1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.32958230420067]
[null,null,"CCC[C@H](O)c1ccc2c3c4c(ccc13)[C@H](C)CC[C@@]4(C)C[C@H]2C",4.18297083525206,null,"O=C(O[C@H]1[C@H](O[P@](=O)(O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1",5.31606353043046]
[null,null,"CC/C=C/[C@H](/C=C(\\C(=O)O)c1ccccc1)Cc1cccc(O)c1",3.12477999255643,null,"CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1",1.66684326947733]
[null,null,"OCc1cnccc1O",2.43231600722555,null,"O=C1Cc2ccccc2/C1=C\\c1ccc2c(c1C(=O)O)OCO2",2.62388312961719]
[null,null,"Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1",2.39343455672281,null,"Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(C[NH3+])cc1",3.89524407409852]
[null,null,"NCCCCCCNC(=O)c1ccccc1N",1.78007619722517,null,"C[NH2+]Cc1ccc(N2CCCCC2)cc1",2.73265165027244]
[null,null,"Cc1cc(Cc2ccccn2)c(-c2ccccc2)s1",2.12416267978825,null,"O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl",2.88976507146663]
[null,null,"CC[C@@H](C)c1ccc(O)c(C(=O)O)c1-c1ccccc1",2.56880236281429,null,"CCCCn1c(Cc2cccc(OC)c2)nc2c(N)ncnc21",2.25399571702977]
[null,null,"Cc1ccc2c(c1)[C@H](/C=C/c1csc(N)n1)C(=O)N=C2",3.68607068817314,null,"C[NH+]1CC[NH+](Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1",4.58979781493187]
[null,null,"N=C(N)c1ccccc1",1.4736581610717,null,"NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)O)cc2)c(F)c1NC1CCCCCCC1",2.82050777000075]
[null,null,"C/C=C1\\CCCC2C[C@]34C=CC(O)=C5[C@@H](CCN)CC[C@H]1[C@]23[C@@H]54",5.99728816708093,null,"CCCCCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",4.86493193228627]
[null,null,"Oc1ccncc1C1=CCOS1(O)O",3.92111017149095,null,"O=C(O)Cc1ccc(OCc2ccccc2)cc1",1.39957371001558]
[null,null,"CC(=N)n1c(=O)sc2ccccc21",2.67507051923959,null,"[NH3+]Cc1nc(NC2CCCCC2)nc(N2CC[NH2+]CC2)n1",3.97126272713192]
[null,null,"COCCNC(=O)c1sc(-c2ccccc2)c(C(F)(F)F)c1CN",2.53746007671729,null,"C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1",3.0440428966887]
[null,null,"CCC1=CCN(c2ccccc2)C(=O)[C@@H]1O",3.00128539242153,null,"C=C1/C(=C\\C=C(/CC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O",3.76069435113306]
[null,null,"C=C[C@@H]1C2=NC=C3C=C[C@@H](N)C(=C32)CCc2c1c(C)n(C)c2C",4.75151727950875,null,"O=C(COc1ccccc1P(=O)(O)O)Nc1cc(Cl)cc(Cl)c1",2.28308482791888]
[null,null,"O=C1N=C[C@@H]2CNCC(c3ccccc3)C12",3.82219651571405,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O",4.12668040402005]
[null,null,"COc1ccc2c(c1)cc1c(c3c4c(c(=O)n2-3)C(NO)C=CC=C4)CCC=C1",3.96476018823159,null,"CC(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](NC(=O)NCc1ccc(OC(F)(F)F)cc1)CCO2",3.67897432164089]
[null,null,"O=C1NS(=O)(=O)[C@@H]2C=CCC[C@H]2C2=C(c3ccccc3)C=C(Cc3ccc[nH]3)[C@H]12",4.5696073270962,null,"O=C(O)[C@@H](Cc1ccccc1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O",2.86628283263572]
[null,null,"C/C=C\\CC[C@H]1C=CC[C@H](C)c2ccc3c(c21)CC[C@@H](CCCC)C3/C=C/C(N)=O",4.72575304326679,null,"Oc1ccnc2ccccc12",1.82237100937415]
[null,null,"NCc1cc(O)c2c(ccc3ccccc32)c1",1.99460033380288,null,"CN1C(=N)N[C@@]2(c3ccc(-c4ccc(F)c(C#N)c4)s3)CN(c3ccccc3)C[C@H]2C1=O",3.98538931232899]
[null,null,"Cc1ccc(O)c2ccccc12",1.55005423109109,null,"Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCC[NH+]3CCOCC3)nc21)c1ccccc1",3.92887304376888]
[null,null,"C/C(N)=C/NC1=C(Cc2ccccc2)CN=C2OC(=O)CC[C@H]21",3.93524983690018,null,"O=C(O)c1ccc(C(=O)Nc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1",3.36244000503857]
[null,null,"C[C@H]1C(O)=CC=C2C(=O)Nc3ccc(O)c1c32",3.79365279514944,null,"COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1",2.32072810399965]
[null,null,"C[C@H]1CC[C@H]2c3c(sc(CO)c31)C[C@H]1C=CC=C[C@@H]12",4.68913328519257,null,"Cc1ccccc1/C(O)=C/C(=O)C(=O)O",2.1908935034193]
[null,null,"CCNCC[C@H]1CCCc2c(-c3ccccc3)cc(CCCO)c(O)c21",3.08873502192148,null,"O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1",2.76170943015657]
[null,null,"CC(=O)NC(=O)/C=C/c1ccccc1",1.85405336675722,null,"COc1ccc([C@]2([C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)NC(=N)N(C)C2=O)cc1C",4.80333871487445]
[null,null,"C[C@H]1CC=CC(/C=C/C2=CC=NC(=O)C2c2ccccc2)C1",4.28832589325624,null,"CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)cc1",3.35843826352661]
[null,null,"C[C@H]1C(=O)c2c(O)cccc2Cc2cc(C3=CCCC=C3)ccc21",3.38483085818696,null,"COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C(C)C)c1OC",3.57429475768654]
[null,null,"CC[C@@H]1NC(=O)C(/C=C/C(=O)n2cccc2)=C1C",3.68886003537281,null,"COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C",3.99240465801122]
[null,null,"O=C1CC=C(c2ccccc2)C(=O)N1",2.34199750876906,null,"O=C1NC(O)=C(F)CN1Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)nn1",4.38996679600772]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"Cn1c(-c2ccccc2)c(C2CCCCC2)c2sc(C(=O)O)cc21",2.38046557990975]
[null,null,"CCC/C=C/[C@@]1(C)CCC(=O)c2c1ccc(OC)c2O",3.50490054463247,null,"Oc1ccc(-n2cc(-c3ccc4ccccc4n3)nn2)cc1",2.11697069446486]
[null,null,"Cc1ccc(C(=O)O)cc1",1.16156680257294,null,"CSc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F",4.65232435113306]
[null,null,"CC1=CCC(C2N=C(C3=C[C@@H](c4ccccn4)CC=C3)C=CS2)=N1",4.74904468213923,null,"CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O",3.45628101494913]
[null,null,"CC[C@@H]1[C@H]2CC[C@H](C)c3ccc4c(c32)[C@@]1(C)C[C@H](C)CC4C",4.66392694853058,null,"Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1",2.30772100865768]
[null,null,"CCc1ccc(CCCO)cc1",1.49704789624946,null,"CS(=O)(=O)n1c(-c2ccc(Cl)cc2Cl)c(C[NH3+])c2ccccc21",2.89389581692987]
[null,null,"CCCCCCCC[C@@H](CN)/N=C/c1ccc[nH]c1=O",3.39330226712051,null,"O=C(NCCCc1ccccc1)NC1CCCCC1",1.67346048198605]
[null,null,"O=C(O)c1cccc2c1C=CCC2",2.42285513462421,null,"CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21",2.86128941735357]
[null,null,"CC(=C/c1cccc(-c2ccccc2)c1)/C=C/C1CCCCC1",2.23460832501003,null,"CC(=O)NC1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1",3.89845788591374]
[null,null,"Cc1ccc([C@@H](c2ccsc2)c2ccc(O)c3c2CC(=O)NC3)cc1",3.25206584555754,null,"CC1=C(N)C(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C[C@@H](C)C1=O",3.47522659191338]
[null,null,"Cc1cccc(O)c1/C=C/CN",2.60425065231692,null,"O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O",2.69597468148703]
[null,null,"Oc1cccc(-c2ccccc2)c1",1.31802315081854,null,"COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2[NH2+]Cc3ccccc3[C@@H]2c2ccccc2)c1OC",3.74499077549615]
[null,null,"c1ccc(CCCc2cscn2)cc1",1.91468937690092,null,"CC1(C)S[C@H]2CS[C@H](CS)[N@H+]2[C@@H]1C(=O)O",6.02264004788455]
[null,null,"C/C=C/CCNC(=O)C1=CC=NC2=NCc3sccc3C12",4.18164706966174,null,"CCCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1",5.17416942571902]
[null,null,"CC[C@@H]1CCCc2c(C(=O)O)cncc21",3.10604827763536,null,"O=C(O)c1cc(C2CCCCC2)ccc1O",1.9102715522714]
[null,null,"NCc1cccc(-c2ccccc2)c1",1.37982355004485,null,"CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1",3.81017927414218]
[null,null,"CCCNC(=O)c1ccc(CN)cc1O",1.8607781469465,null,"C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1",3.05908948345994]
[null,null,"C1=C[C@H]2CC/N=C\\CC3=C2N(C1)c1ccn2cccc3c12",4.38458185618669,null,"N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc(C[NH3+])cc2)cc2ccoc12)C(=O)O",3.72418618392342]
[null,null,"CNc1cncc(-c2ccccc2)c1",1.77108546374091,null,"CC(=O)N1CCc2c(c(Nc3cccc(C(=O)NC(C)C)c3)nn2CC2CC2)C1",2.56313671639302]
[null,null,"Cc1cc(C)c2cccc(O)c2c1O",2.11269354115772,null,"Nc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccn1",3.04029376144119]
[null,null,"C[C@]1(c2ccccc2)Cc2cc(N)cc(O)c2-c2ccccc21",2.85404144529179,null,"CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CCF)cc34)CC2)S1",3.82582431309972]
[null,null,"C/C(N)=C(/C(=O)O)c1ccccc1",2.14325777198684,null,"Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O",2.96911340776753]
[null,null,"O=c1nccc(-c2ccccc2)[nH]1",1.9469591832072,null,"O=C(O)c1cnc2ccccc2c1O",1.94989715373947]
[null,null,"N[C@H]1CNCC(c2ccccc2)=C1C(=O)O",3.03996539242153,null,"COc1cc(/C=C2\\SC(Nc3ccccc3Cl)=NC2=O)ccc1O",2.23156787186332]
[null,null,"CC(=O)c1ncc2c(c1O)C(O)C[C@H](C(=O)O)C2",3.74600831714221,null,"[NH3+]Cc1csc2ccccc12",2.91617822091261]
[null,null,"O=C(O)/C=C1\\COC(=O)C2=C1CSC=C2O",3.85538693688679,null,"Oc1cc(O)cc(/C=C/c2ccc(O)cc2Cl)c1",2.33580004137652]
[null,null,"COc1ccc(-c2c(C(=N)N)csc2-c2ccccc2)cc1OC",2.24830135602621,null,"Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1C",2.94972366841368]
[null,null,"CCNC[C@H]1CSc2cccc3c4ccccc4c(=O)n1c23",3.0164480627215,null,"O=[N+]([O-])c1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1",4.49884879502099]
[null,null,"CC1C(=O)NC(=O)c2ccccc21",2.57211205169741,null,"Fc1ccccc1-n1cc(-c2ccncc2OCC2CC[NH2+]CC2)cn1",3.30924087807505]
[null,null,"C[C@H](N)/C=C/c1ccccc1",2.49629298538035,null,"Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1",1.99854676598082]
[null,null,"Oc1cccc(-c2ccccc2)c1",1.31802315081854,null,"Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O",2.90297299218492]
[null,null,"CC(C)C1=CC=C(C2=CC[C@H]3CCNC(=O)C3=C2/C=C/Cc2cccc(F)c2)CC1",3.95467155804037,null,"Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NC3CC3)ncc2c1",2.35636186165378]
[null,null,"Cc1cc(N)c2ccccc2c1",1.71445694602322,null,"CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)ccc21",2.36837876849082]
[null,null,"C=C/C=C/C(F)=C\\CC(Nc1ccnc2c1C(=O)NC(=O)C2)C(=N)N",4.25785196595887,null,"Cc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)C[C@H]1O",4.02016572382105]
[null,null,"CCCC(N)/C=N/C1=CC(c2ccccc2)=C(N2CCOCC2)C1",3.68190774304124,null,"COc1cccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)c1",2.88572134044968]
[null,null,"NC(=O)c1ccn(-c2ccccc2)c1C(=O)O",2.1719909680926,null,"O=S(=O)(Nc1cc(-c2ccccc2)cnc1Cl)c1ccccc1",1.84715166108572]
[null,null,"CCC(=N)Cc1ccc2ccc3ccc(OC)cc3c2n1",2.54056592812447,null,"CC(C)C[C@@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O",3.00840125517221]
[null,null,"C[C@H](N)C=C=C1C=CC=CC1",4.72266966031832,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl",3.74353131479056]
[null,null,"CC/C(F)=C(/F)CC(=O)N1C=C2C(c3ccccc3)=Cc3[nH]c(=O)[nH]c3C(O)=C2C1",3.98029106570522,null,"CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1",2.91541303275738]
[null,null,"CCC[C@H]1Cc2cccc3c2=C1C(N)N=C1CCC(OC)=CC=31",4.41968109069756,null,"CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1",5.09546548801361]
[null,null,"NCc1ccc2c(-c3cccc(C(F)(F)F)c3)csc2n1",2.41387334663816,null,"O=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1",2.2787673356175]
[null,null,"CCNCC[C@H]1CC=Cc2cc(C(C)C)ccc21",3.14953659645878,null,"O=NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1",3.18812585298832]
[null,null,"CC[C@@H]1/C=C/C=C/C/C=C\\c2cc(ccn2)CCCCC[C@@H]1Cc1ccccc1",4.96753973180737,null,"COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[N@@H+]1CCC([C@H](C)NC(=O)[C@H](C)[NH3+])=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C",5.17200602575852]
[null,null,"C=Cc1c(Cc2ccccc2)ccc(CCCCCC)c1CCCc1ccccc1",2.29844483693399,null,"CCC(=O)Nc1cnc2ccccc2c1",1.7056454622744]
[null,null,"O=C(C1=CC2=CC=CC3=CC=CC(=C1c1ccccc1)C32)c1ccccc1",3.41547576352661,null,"CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCC(N)=O",3.33147847225021]
[null,null,"C=CC[C@@H](c1ccccc1)c1c(CNc2ccccc2)sc(C)c1C",2.90848892248061,null,"CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N",2.79914182417972]
[null,null,"Cc1cccc2c1C[C@@H]1N[C@H](Cc3ccccc3)c3ccccc3CC1=C2",3.4037844299114,null,"CSc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12",3.48725357819273]
[null,null,"c1ccc2c(c1)C[C@H]1CCCC[C@H]1C2",2.65691221310617,null,"CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O",4.13356499208244]
[null,null,"C/C=C(\\Cc1c(O)cc2c3c1CCC[C@H]3C(CC)[C@H]1CCCC[C@H]21)C(C)/C=C/CC",4.77011458756803,null,"CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O",6.2971256877921]
[null,null,"Cc1cc2ccc(-c3ccc(O)cc3)c3c2c2c1CCCC2CCC3",2.89999371700116,null,"CCC(CC)O[C@@H]1C=C([P@](=O)(O)OC)C[C@H]([NH3+])[C@H]1NC(C)=O",4.95268500775281]
[null,null,"C1=Cc2cc(CC3CC=C(c4ccccc4)CN3)cc3c2[C@@H]3C=C1",3.95727377206339,null,"CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",3.15367256730362]
[null,null,"Cc1ccccc1[C@@H]1[C@H](C)CC[C@@H]1c1ccccc1",2.88072361683176,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)C[NH2+]2)c1",4.32919880305187]
[null,null,"C[C@@H]1CS/C(=C/C=C(\\O)C2=CC=CCC2)C(c2ccccc2)C1",4.18404428869359,null,"O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1",4.87354523021419]
[null,null,"C/C=C/C1=C/C(C)/C=C\\c2c(c(C)c(C)c3ccccc23)C[C@@H]1Cc1ccccc1",4.14250957441429,null,"CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12",3.51476249793508]
[null,null,"C/C=C\\C/C=C(\\C)c1ccc2cc3c(cc2c1)CCC[C@@H]3C",3.26735829623798,null,"Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cn1",2.24980638493585]
[null,null,"CCC1=CC=C2CC=CC=C2C(CCc2ccncc2)=C1C/C=C/c1ccccc1",3.25052347094043,null,"Cc1cccc2scc(Cn3c(=O)n(CCCC(=O)O)c4ccccc43)c12",2.41051277502483]
[null,null,"c1ccc(CC(c2ccccc2)c2ccccc2)cc1",1.38870543839755,null,"CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O",3.24253328298111]
[null,null,"C=C/C(=C\\C)[C@@H](NC(=O)c1cccc(CCCc2ccccc2)c1)c1ccccc1",2.78159620180078,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)C[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",4.58306058199099]
[null,null,"Cc1cccc(CNC(=O)CC/C=C\\C/C=C/c2ccccc2)c1",2.1385303864076,null,"CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1",3.92435559458384]
[null,null,"CC1=C2CC=C3CCC[C@H](/C=C/CC4=CC=CCC4)[C@H]3[C@@H]3C=Cc4cccc1c4[C@H]23",4.95358375352151,null,"N=C(N):NC(=O)c1nc(-c2ccco2)c(N2CCCCCC2)nc1N",3.11142783422648]
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[null,null,"C/C=C(/C=C/c1ccccc1)[C@H]1C(CC)CC[C@H](C/C(C)=C/CC)C2CCCC[C@@H]21",4.35392907351983,null,"O=C(O)CS(=O)(=O)O",2.47098930197483]
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[null,null,"C1=Cc2ccc(-c3ccccc3)cc2CC1",2.00810232150217,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1",5.17724969625024]
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[null,null,"C/C=C/[C@H](C)OC(=O)C(C(=O)O)C(C(=O)Cc1cccc(CC)c1)c1ccccc1",3.61783124037857,null,"N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)cc1",2.7004862567857]
[null,null,"O=C(O)[C@@H]1CNCCC1c1ccc(-c2ccccc2)cc1",2.64246472721929,null,"Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1",1.95684029779843]
[null,null,"C/C=C(\\C)C(=O)Nc1ccccc1OC(c1ccccc1)c1ccc(OC)cc1O",2.81678705840868,null,"[NH3+]Cc1cccc(N2CCCC2)c1",2.55741424393595]
[null,null,"NCCCCCCC(=O)Oc1ccc(CN2C=CNC(=O)C2)cc1-c1ccccc1",2.72696899295039,null,"Cn1c(=O)c(CCC(=O)O)nc2ccccc21",1.97824792390274]
[null,null,"Cc1cccc2ccc(-c3cc4ccc(-c5cccnc5)cc4cc3C(=O)O)cc12",2.18900453671697,null,"CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1",3.37788810772773]
[null,null,"CN1CC[C@@H]2c3ccc(-c4ccccc4)c4cccc(c34)C[C@H]2C1",2.97474587390521,null,"C=C(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O",4.94257594703316]
[null,null,"Cc1cc(-c2ccccc2)cc2c1CC1=CC=NC(=O)C12",3.34304454759364,null,"CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1ccccc1Cl",2.37751775382279]
[null,null,"Cc1cc(O)c2cc3ccccc3cc2c1",1.8782284084587,null,"C[C@@H](C[NH3+])Oc1cccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1",4.78959877301484]
[null,null,"Oc1cccc(C(O)c2ccncc2)c1",2.44685872997372,null,"COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1",2.4272050732642]
[null,null,"CCCCc1cc2c(c3cc4c(cc13)CCCN4)CCC(c1ccccc1)=C2",2.76012506088138,null,"COc1cc(O)cc(CCc2ccccc2O)c1",1.94274031286974]
[null,null,"CCCC/C=C/C=C/Cc1cc(-c2ccccc2)c(O)c(N)c1-c1ccccc1",2.68051986657617,null,"COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCC[NH+]1CCCC1",3.41140357835418]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"COc1cccnc1N1C[C@H]2C(=O)N(C)C(=N)N[C@@]2(c2cc(-c3cccc(C#N)c3)cs2)C1",4.12123152247313]
[null,null,"CC(=O)c1c(C)ccc2cc3c(cc12)C=C[C@@H](C)C3",3.22988350936404,null,"OC[C@]1(F)OC[C@@H](O)[C@@H](O)[C@@H]1O",4.49937050041403]
[null,null,"Cc1ccc(C)c2cc(-c3ccc4c(c3)C(=O)CCC4)ccc12",2.10970620654026,null,"Nc1ccccn1",1.7990428172933]
[null,null,"Cc1ccc(/C=C/c2ccc3ccccc3c2)cc1O",1.89301765215536,null,"Cc1nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc2n1C(C)C",2.99910924296436]
[null,null,"O=C1CC(=O)c2cc(-c3ccccc3)ccc2O1",2.04966927214576,null,"NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1",1.77244637942195]
[null,null,"C[C@@H](c1ccc2c(=O)[nH]ccc2c1)C1C=CCC=C1",3.61929131514317,null,"Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccccc1)C2",2.67735201444387]
[null,null,"Cc1ccc2c(c1)C(=O)C(C)c1ccccc1-2",2.45427830660606,null,"CN1C(=O)[C@H]2CCC[C@H]2N(C2CCCC2)c2nc(Nc3ccc(C(N)=O)cc3)ncc21",3.32211895862478]
[null,null,"C[C@@H](c1ccccc1)c1cccc(O)c1",2.11056463337264,null,"CC(C)c1ccc(C[C@@H](C)C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",3.72529512728559]
[null,null,"Cc1cc2c(C)cc3ccccc3c2cc1O",1.95350504337901,null,"C[C@@H](/C=N/NC(=N)N)[NH2+]NC(=N)N",5.33697449513632]
[null,null,"O=c1cc(/C=C/c2ccccc2)cc2ccccn12",2.24760855890913,null,"COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1[NH2+][C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F",5.06013992338938]
[null,null,"C/C=C\\C=C\\c1cc2ccccc2cc1-c1ccccc1",2.13842724326095,null,"CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@H]1F",4.3955752391796]
[null,null,"C[C@@H]1c2cc(C(N)=O)ccc2-c2cc3c(cc21)O[C@H](C)CC3=O",3.31168170258567,null,"CC1=CC(O)=CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O",4.47253865571092]
[null,null,"Oc1c2c(cc3cc(CCc4cccnc4)ccc13)OCCC2",2.39880945623175,null,"O=C(O)Cc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO",4.0692162012264]
[null,null,"O=C1CC=C(c2ccccc2)C(=O)N1",2.34199750876906,null,"C[N+](C)=c1ccn(Cc2ccc(-c3ccccc3)cc2)cc1",2.41051830910983]
[null,null,"CC(C)(C)CNC(=O)c1ccc(CC=O)cc1",2.07838129755962,null,"COc1ccc(O)c2nc(C)c(C)nc12",2.30419615820354]
[null,null,"c1ccc2c(c1)Cc1ccnn1C2",2.7340279156893,null,"CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)O",4.27691486308392]
[null,null,"CC[C@]1(C)CCCC2=C1C1=CC=CC3=CC(C)=CC(=C2)C31",4.613053050044,null,"CNC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12",2.29452713142382]
[null,null,"CC[C@@H](c1ccc2c(C(C)=O)ccc(CC(=O)O)c2c1)C(C)C",2.81104061064257,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)C[NH3+])[C@H]1O",4.29506410590062]
[null,null,"Cc1ccc(-c2ccccc2)cc1O",1.45215366261521,null,"COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1",2.18093415229045]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"N=C(N)N1CCC[C@@H](C[C@@H](CO)NC(=O)CN2CCC[C@H](NS(:O):O)C2=O)C1",4.26926763255532]
[null,null,"NC1=NC(=O)C(C2CCCC2)=CC1c1ccccc1",3.25479509136695,null,"COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC",2.53807314200721]
[null,null,"O=c1[nH]cc(-c2ccccc2)cc1-c1ccncc1",1.98015031715089,null,"N=C(N)NCCC[C@H]([NH3+])P(=O)(O)O",4.24209666708203]
[null,null,"OC(/C=C/c1ccccc1)c1ccccc1",2.24787085886998,null,"O=C(O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1",1.97206077784404]
[null,null,"C=C/C=C(\\C)Cc1cc2ccc3ccccc3c2cc1CC",2.49746401652741,null,"O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1",2.30121831389343]
[null,null,"C=CC/C=C(O)/C=C/C1=C(C)S(=O)(=O)CC1c1ccncc1",4.16185290982112,null,"C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O",3.21251607834202]
[null,null,"C[C@@H](NC(=O)c1cccc(-c2cccnc2)c1)c1ccccc1",2.1135087451561,null,"O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1",2.81559216901781]
[null,null,"CCC/C=C/C=C/c1ccncc1",2.45722638968493,null,"CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1",4.00616035652529]
[null,null,"CC1=NC(=N)C2=C(c3ccccc3)C(C)=C(/C=C/C3=CCCC=C3)C2=N1",3.71055195100212,null,"COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O",2.34630822477818]
[null,null,"C/C=C1\\C=Cc2ccc(N)cc2C1=O",2.80586993480456,null,"CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1",2.57687709861127]
[null,null,"Cc1c2c3c(c4ccccc14)NC(=O)C3c1ccsc1C=C2",3.61132210118303,null,"O=C(NCc1ccccc1)c1ccc2c(ccn2Cc2ccc(Cl)c(F)c2)c1",1.98994600620112]
[null,null,"CC(=O)c1ccc(O)c2c1=CC1=C(O)C=CC3=C4CC(C)(C)CCC4=CC=2C13",4.37810410670628,null,"COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1",3.50955349075742]
[null,null,"CCCc1cc2c(cc1O)-c1cc(-c3ccccc3)ccc1C(C)(C)[C@H]2C",2.98421425542944,null,"COc1cc(-c2ccc3c(c2)OCCN3C)cc(C)c1O",2.252560960719]
[null,null,"C1=C(c2ccccc2)CCc2ccccc21",1.88119943688679,null,"CC(=O)Oc1c(C)cccc1C(=O)O",1.8602269474385]
[null,null,"N/C(=C\\c1ccccc1)Cc1ccncc1C(=O)O",2.44079766147323,null,"CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1",2.6207413659067]
[null,null,"O=C(c1ccccc1)c1ccccc1",1.15392861571089,null,"O=C(CC[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)O)NO",2.49467784066977]
[null,null,"C/C=C/C(/C=C/c1ccccc1)C(C)=O",3.11149772818481,null,"COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C",2.1654611672046]
[null,null,"Cc1cccc(C(/C=C/C2=CC(C)C=CC2=O)CCCc2ccccc2)c1",3.54289740328418,null,"CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CO)CC(=O)O)C(C)C",3.48625913082778]
[null,null,"CC(=O)NC1=C2C=C(Cc3ccncc3)C(C)=C2[C@@H]2C=CC=CC2=C1O",3.91309493044539,null,"N#Cc1ccc(N[C@@H](NCC(=O)O)NC(c2ccccc2)c2ccccc2)cc1",2.87148667375926]
[null,null,"CCCNCCc1ccc2c(c1)[C@@H]1CCC=C[C@H]1[C@@H]1CCC[C@H](C)C21",4.00055718244019,null,"CCS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1",2.68040448946366]
[null,null,"C=C/C=C/C1CCCc2ccc(O)cc21",3.36562187845314,null,"O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2",1.9308925332681]
[null,null,"Cc1cc(C2CCCCC2)c2ccc(C)c(O)c2c1",2.14907714865272,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O",4.19672961716248]
[null,null,"C[C@@H]1C=CC(=O)c2c1ccc1c2[nH]c(=O)c2c3ccccc3ccc12",3.09253507632677,null,"CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21",3.4131674562349]
[null,null,"N=C(N/C=C\\c1ccccc1)c1ccccc1",2.30174781260978,null,"CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O",4.81079804254028]
[null,null,"c1ccc(Cc2ccncc2)cc1",1.44121608136977,null,"CN1CCC/C=C\\CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O",3.43658482595832]
[null,null,"C[C@@H]1CC[C@@](C)(c2cc(O)c3ccccc3c2)C[C@@H]1C",3.45959803613125,null,"CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1",2.37280961765495]
[null,null,"NC(=O)c1cc(N)c2c(c1)CCC=C2",2.74165573362113,null,"[NH3+][C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O",2.97775549775301]
[null,null,"Nc1nc2ccccc2cc1-c1ccccc1",1.65388904337901,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O",4.26936810172401]
[null,null,"C1=CCN=C2NNc3ccncc3C2=C1",3.57935465726545,null,"O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12",2.01915150762708]
[null,null,"Cc1cc2c(-c3ccccc3)n3c(c2cc1O)[C@H](CC/C=C/C(=O)O)CC3",3.36128337841172,null,"CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O",3.61929411666761]
[null,null,"CC(=O)Cc1cccc2ccccc12",1.58388250876905,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O",3.78382702808564]
[null,null,"Cc1c(-c2ccccc2)c(N)nc2ccccc12",1.80058228989724,null,"O=C(O)c1sccc1SCc1ccc(Cl)c(Cl)c1",2.2358668106073]
[null,null,"COc1ccc(-c2ccc3c(C)ncnc3c2)cc1",1.81574544702102,null,"CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)O",3.79825069297427]
[null,null,"O=C1CCCc2ccc(Cc3ccccc3)cc21",1.80117391655795,null,"Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1",2.32353540011532]
[null,null,"C[C@]12CCCC=C[C@H]1c1ccc3c(c1C=N2)C(=O)CC=C3",4.4761835166266,null,"CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C",3.62563787268146]
[null,null,"Cc1ccc2ccccc2c1",1.23769985552799,null,"O=C(Nn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccnc3)cc21)c1ccccc1",2.77100590087005]
[null,null,"O=C1N=CC(c2ccccn2)c2cc3ccccc3cc21",3.10609160450289,null,"Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)O)cc3)[C@H]2c2cc(Cl)c3c(c2)OCO3)c1",3.02330831442683]
[null,null,"CCc1ccc(-c2ccccc2)cc1O",1.59403580216706,null,"CCCCCCCCCCCCCCCC(=O)O",1.69148691920458]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"O=C(O)CC(=O)O",2.05209145982724]
[null,null,"Oc1ccc(-c2ccccc2Cl)c2ccc3ccccc3c12",1.90257215526367,null,"CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(=O)NS(C)(=O)=O",3.48663204955394]
[null,null,"Cc1ccc(Nc2cc(-c3ccccc3)ccn2)c(F)c1",1.80993189281552,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]1[C@@H]2CO[C@H](O)[C@@H]2C[C@@H]1C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1",4.79232216138427]
[null,null,"O=C1N=CC=CC1c1ccccc1",3.03054605979458,null,"CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O",2.91216545057679]
[null,null,"C[C@@H]1C=C2C(=C1CC/C=C/c1ccccn1)CC(=O)c1ccccc12",3.55627106157439,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C",4.43871376989734]
[null,null,"Nc1c2c(c3ccccc3c1O)CCC(c1ccccc1)=C2",2.46488609757137,null,"CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1",2.15311763088455]
[null,null,"Nc1ccc2ccc3ccccc3c2c1",1.63298067125147,null,"Cc1cccc(S)c1",2.17584958905617]
[null,null,"O=C1NCCc2ccc3cc(-c4ccccc4Cl)ccc3c21",2.2055757610329,null,"COCCN1C(=O)/C(=C\\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S/C1=N\\c1ccccc1",2.57439227289402]
[null,null,"Oc1ccc(-c2ccc3c(c2)CCCC=C3)cc1",2.16819365530976,null,"O=C(O)C(=O)/C=C(\\O)c1ccccc1Br",2.32366773418853]
[null,null,"C[C@@H](/C=C/c1cccc2cnc(-c3ccccc3)cc12)c1ccccc1",2.65133116178162,null,"CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2",6.00447057739136]
[null,null,"N=C(c1cccc(-c2ccccc2)c1)N1CCC[C@@H](c2ccccc2)C1=O",2.66150245047889,null,"O=C(O)c1cc(-c2ccc(C(=S)NCc3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1",2.69422124268412]
[null,null,"Cc1nnc2ccc(C3=CCCC=C3)cc2c1C",2.76575507096232,null,"NC(=O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O",2.95691000780615]
[null,null,"Cc1ccnc2cc(-c3ccccc3)ccc12",1.63032565876363,null,"N#CNC(NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1",3.07792122435063]
[null,null,"C=CC1=CC=c2c(ccc3c2=COC=C3C=C)C1",4.20524116563688,null,"C[NH+]1CCC(COc2cnc(-c3cccc(CN4NC(c5cccc(C#N)c5)=CCC4=O)c3)nc2)CC1",3.67509438051713]
[null,null,"N=C(Nc1ccccc1)c1ccccc1",1.82792507684587,null,"OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O",4.47710948213737]
[null,null,"Oc1cccc(CCc2ccccc2)c1/C=C/c1ccccc1",1.97249248790596,null,"CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)O",4.7092345475293]
[null,null,"CC1=CCc2cccc3ccc4c(c23)[C@]14O",3.47939101115063,null,"O=C(O)[C@H]1CCCCN1C(=O)[C@@H](CS)Cc1ccccc1",2.80989573583279]
[null,null,"CCc1cc2ccccc2c(N)c1O",2.08503916557379,null,"O=P(O)(O)COc1cccc2c1-c1ncsc1C2",3.17878375178377]
[null,null,"CC(C)(C)c1cccc2c1Cc1ccccc1C2=O",2.1159528622473,null,"CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)[NH2+]1",3.08415912781254]
[null,null,"C=C1CCCc2c1ccc1cc(CC)c(O)cc21",2.62335207757562,null,"CC(/C=C/c1c(C)cc(O)c(C)c1C)=C\\C=C\\C(C)=C\\C(=O)O",3.03064670866109]
[null,null,"Fc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12",1.67481111422869,null,"O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3F)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.96464893091386]
[null,null,"CC(/C=C(\\C=C\\Cc1ccccc1)C(N)=O)Cc1ccccc1Cl",3.08619605590485,null,"Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O",2.54750750569944]
[null,null,"CCCN1C=C/C(=C\\c2ccc(C)cc2)CC1=O",2.79269325404621,null,"CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C2CCCC[C@@H]2n2c(=O)n(C[C@H](CCC(=O)O)NC(=O)Cc3ccccc3)c(=O)n21",4.35465118616785]
[null,null,"Nc1cc2c3c4c1CCC[C@@H]4CC[C@H]3Cc1ccccc1-2",3.346214241111,null,"OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O",4.36420381737801]
[null,null,"C[C@]12CN=CNC1=CC=C(c1ccc3cccnc3c1)C2",3.81065984271629,null,"O[C@H]1[C@H](O)[C@@H](O)C[NH2+]C[C@@H]1O",5.47915615131951]
[null,null,"Cc1ccc2c(c1)C[C@@H]1c3ccc4c(c3C=C[C@@H]21)CCC=C4",3.83572533117729,null,"COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[NH+](C)CC1",3.26366508819436]
[null,null,"c1ccc(-c2ccc3ccccc3c2)cc1",1.27230328304064,null,"N#CCC(=O)NC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CS1",3.24214127424068]
[null,null,"Cc1cccc(Cc2ccccc2)c1",1.27982054816868,null,"O=C(O)/C=C/c1cccc(OCc2cccc(CC(=O)O)c2)c1",1.94976841202709]
[null,null,"c1ccc(Nc2ccc3ccccc3n2)cc1",1.55119146871838,null,"O=C(NO)C1=CCCC1",2.83438616107171]
[null,null,"CC(C)c1ccc2cccc(C(=O)O)c2c1",1.74776316066301,null,"C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O",2.8600450944909]
[null,null,"Cc1ccc(O)c(-c2ccc(Cc3ccccc3)c(C[C@@H]3CCCOC3)c2)c1",2.73220517468145,null,"CCOc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C)cc2)c1N",2.28535013727554]
[null,null,"C(=C/c1ccc(-c2ccccc2)cc1)\\c1ccccc1",1.3670903826622,null,"O=c1nc(NC2CC2)[nH]c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1",4.09386833738444]
[null,null,"C[C@H](CCCCCN)c1cccc(-c2cccnc2)c1",2.45706555066092,null,"O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12",2.85492078304064]
[null,null,"Oc1ccccc1-c1ccc(CC(F)(F)F)cc1",1.87894065676114,null,"Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1",2.63667696445345]
[null,null,"Cc1ccc(C(=O)NCc2ccccc2)cc1O",1.52051678345797,null,"CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O",2.48723417856876]
[null,null,"Cc1cccc(-c2ccccc2)c1",1.15925513462421,null,"CC(C)CC[NH+]1CC(=O)N[NH2+]1",5.6806280226012]
[null,null,"Clc1cc(CN2C=CC=CC2)cc(-c2ccccc2)c1",2.42451735992859,null,"O=[N+]([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1",3.66393290689576]
[null,null,"C/C=C1/COc2ccc3c(c2C1)C=CCC3",3.4014908648737,null,"CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2",4.18268177438937]
[null,null,"c1ccc(COc2ccccc2)cc1",1.08655091536246,null,"NS(=O)(=O)c1ccc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)cc1",2.28385613128153]
[null,null,"c1ccc(-c2ccccn2)cc1",1.29246848448475,null,"Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1",1.99671057722263]
[null,null,"Cc1ccc2c(c1)Cc1c(c(C)cc3cc4ccccc4cc13)C2",2.40381676003397,null,"Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O",2.54559802138132]
[null,null,"CCCN(CC)C(=O)c1ccc([C@@H](O)/C=C/C=C(\\C)C(F)(F)F)cc1",3.26161400858853,null,"Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1",3.77594503417713]
[null,null,"Cc1cc(-c2ccc(O)cc2)cc2c1ccc1ccccc12",1.80449378987906,null,"Cc1ccc(SCC(=O)c2ccc3c(c2)CC(=O)N3)cc1",2.10305746658601]
[null,null,"CC1=CO[C@@H](COc2ccc(Sc3ccc(Cc4cccnn4)s3)cc2)C=C1C",3.76046536800619,null,"CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O",3.49013838188622]
[null,null,"CC[C@H]1CC[C@@H]2/C=C(/c3ccccc3)CC3=CCCCC3C3C=CN[C@H]1[C@H]32",4.75822113262699,null,"[NH3+]CC(=O)N1CCC[C@H]1C(=O)O",3.41421770925027]
[null,null,"Clc1ccc(-c2cccnc2)cc1C1=NCCN=C1",2.85219839407396,null,"CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1",2.68674248827293]
[null,null,"C=C(O)/C=C/C(C)=C/C/C=C(\\C1=C[C@H](C=C)CCC1)c1ccccc1",4.01801216191723,null,"ON1CC=CC=C1S",4.19220833031491]
[null,null,"CCCCCC[C@H](c1ccccc1)[C@@H](C)C/C=C/c1cccc(C)c1",2.95364028117309,null,"O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1-n1cnnn1",3.29583377893922]
[null,null,"Cc1cc(Cl)c(-c2ccccc2)cc1C",1.5265496023204,null,"CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Br",3.68578836069319]
[null,null,"CCCc1ccc(/C=C/c2ccnc(C(F)(F)F)c2)cc1",2.22205952655994,null,"CC(C)c1cc(-c2noc(NC(=O)C3C=C3)c2-c2ccc(C[NH+]3CCOCC3)cc2)c(O)cc1O",3.90813084600611]
[null,null,"CCC/C=C/CCC[C@H](/C=C/C1=CCc2cc(O)ccc2C1)c1ccccc1",3.51096014653887,null,"Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21",2.95338734957314]
[null,null,"Cc1cc(-c2ccccc2)cc2c1CC=NC2=O",2.50708761534102,null,"CCC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1",3.29030256143912]
[null,null,"CCc1ccc2c(c1)cc1c3c(cccc32)C=C2C=CC=C[C@H]21",3.31164850000179,null,"Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1",2.61946004466266]
[null,null,"Cc1ccc(-c2ccccc2Cl)s1",1.77251251508159,null,"O=C(O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO",4.10915735707504]
[null,null,"C/C(=C\\CCCC1=CC=CC1)C1=CN=CC1",3.92742081577386,null,"CCn1cc(-c2cc(C(=O)O)n(C)n2)c2ccccc21",2.29118639978704]
[null,null,"Cc1cc(-c2ccccc2)cc(-c2cccc(C(C)C)c2)c1",1.7090750055384,null,"CC[NH+](CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1",3.33163448502891]
[null,null,"C=C/C=C/C(=C/Cc1ccccc1)/C=C/c1cccc2c1CC=CC2",3.25559531102071,null,"CNc1c(F)c(F)c(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O)nn2)c(F)c1F",4.46676050562821]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1",4.29909181504037]
[null,null,"Cc1cc(-c2ccccc2)cc(-c2cccc(C(F)(F)F)c2)c1",1.76804083806259,null,"COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12",2.72644800068462]
[null,null,"CC(=O)N1C=CC=C(/C=C/c2cc(C(F)(F)F)cnc2Nc2ccc(C)cc2)C1",3.05851791297421,null,"Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O",2.47280328977324]
[null,null,"Fc1ccccc1/C=C/C=C(/C=C/[C@H]1C=CCCC1)c1ccccc1",3.34919567923737,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1",3.5943128737239]
[null,null,"Cc1ccc2c(c1)CCCC2",1.6365296632203,null,"O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21",3.60075824406815]
[null,null,"C[C@H](c1ccccc1)c1cccc(Cl)c1",2.00293493748714,null,"Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CO)C(C)(C)C)cc1",3.67865026155702]
[null,null,"c1cncc(CC[C@H]2CCC[C@H]3CCCC[C@@H]32)c1",3.1271523370614,null,"CC[NH2+][C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21",4.67274298604261]
[null,null,"COc1cccc(C(/C=C/c2ccc(Cl)nc2)=C(C)C)c1",2.46510411586893,null,"O=C(O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1",2.70221314741562]
[null,null,"Cc1nc2ccncc2c2ccccc12",1.95999535656615,null,"c1ccc(C(OC2CC[NH+](CCCCNc3ccc4nncn4n3)CC2)c2ccccc2)cc1",3.48197340011532]
[null,null,"c1ccc(-c2cccnc2)cc1",1.31946463833091,null,"C[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",4.32279722061434]
[null,null,"Fc1ccccc1-c1ccccc1",1.18182436539344,null,"CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1",6.1938944180934]
[null,null,"Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1ccc(-c2ccccc2)cc1",1.84458744237386,null,"[NH3+]C1CCCCCC1",3.40398592228816]
[null,null,"C1=CCC2=C(C=C1)CCc1cc(-c3ccccc3)ccc12",2.60986120284975,null,"NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NC2CCCCCCC2)c1F",2.98225431389343]
[null,null,"Clc1ccccc1-c1ccncc1",1.53981667308574,null,"CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](OS(=O)(=O)O)C[C@@H]21",4.55987599807169]
[null,null,"C[C@@H](NC(=O)c1cccc(CCCc2ccccc2)c1)C1CC=CCC1",2.89675223891355,null,"NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1",3.07316521127609]
[null,null,"Cc1ccc(-c2ccc3c4c(cccc24)[C@@H](C)C=C3)cc1-c1ccncc1",2.96350985067364,null,"O=C(O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1",1.78810769822544]
[null,null,"Cc1ccccc1C",1.03374329534988,null,"Cc1cc(NC2C=C(c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)N=NC2=O)nn1C",3.91062552531707]
[null,null,"CCCC/C=C/c1ccc(-c2cncc(C(F)(F)F)c2)cc1C",2.37032150374306,null,"CNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O",4.12279098480628]
[null,null,"CCc1ccc(/C=C/C=C/c2cccc(C(F)(F)F)c2)cc1C",2.33739578258921,null,"CCN(CC[NH+](C)C)C(=O)C[NH2+]Cc1cc(C(=O)O)ccn1",4.21773028026367]
[null,null,"Fc1ccc(C(F)(F)F)cc1-c1cc(/C=C/CN2C=CC=CC2)ccc1Cl",2.90645571892304,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OC)cc1",4.08197564254048]
[null,null,"Cc1cc(-c2ccccc2)c(O)c2ccccc12",1.67780684611025,null,"NC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2",3.30279614032606]
[null,null,"Cc1ccc(C(F)(F)F)cc1-c1ccccc1",1.58531469968016,null,"CCn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O",2.664064832499]
[null,null,"C/C=C\\C1=C=C/C(=C\\c2cccc(C(=O)O)c2)CS1",3.61660278967836,null,"CCC(=O)Nc1ccc(C(=O)c2sc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc2N)cc1",3.23359797887324]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"[NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O",5.08820916284223]
[null,null,"CCCC/C=C/Cc1ccc(C(C)C)cc1",2.02316385996371,null,"O=C1Nc2c(cccc2C(F)(F)F)[C@@H]1O",3.09533118972327]
[null,null,"CC1C=Cc2c(-c3ccccc3)ccc3ccc(F)c1c23",2.86211768756842,null,"Cc1ccc(F)cc1C(=O)O",1.51458070765001]
[null,null,"CC(=O)c1ccc(O)cc1",1.41959244359859,null,"OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O",5.08107481162641]
[null,null,"C/C=N/Cc1cccc(C[C@@H]2CCC[C@@H]3CCCCC=C32)c1",3.62035586372167,null,"COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cc1)n2CC(=O)O",2.23053981239493]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"O=C(c1ccc(F)cc1)C1CC[NH+](CC(=O)N(Cc2nc3c(c(=O)[nH]2)COCC3)Cc2cccs2)CC1",3.70601017251329]
[null,null,"Cc1cc(-c2ccccc2)cc2ccn(Cc3ccccc3)c(=O)c12",1.88855323828412,null,"O=C(NC1CCCCC1)[C@H]([C@@H]1CCCCO1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(Cl)cc21",3.41020439958587]
[null,null,"CCC1=CC[C@](C)(c2cccc(C)c2)C=C1C(F)(F)F",3.52387014836207,null,"C[C@@H]1CN=C(NCCc2ccccc2)S1",2.72162570021278]
[null,null,"Cc1cc(C(C)O)cc2c3c(ccc12)CC=CC3",3.21257189057643,null,"COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12",3.94755429768716]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1",2.29121643263917]
[null,null,"C=C/C=C/C1=CC[C@H](c2ccccc2)c2ccc(/C=C/c3ccccc3)cc21",3.18997790010472,null,"COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C=N)[NH2+]2)cc1",4.33405136354756]
[null,null,"CC(/C=C\\Cc1ccccc1)C1=CCSN=C1",3.94827149891376,null,"COc1cc(CNc2ccc(C(=N)N)cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1",2.27719405008824]
[null,null,"c1ccc(Cc2ccncc2)cc1",1.44121608136977,null,"NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1",1.927822368818]
[null,null,"C[C@H]1C=CC(c2cccc(/C=C/c3ccccc3)c2)CC1",3.09634476220281,null,"COc1ccc(-c2cc(=O)c3ccccc3o2)cc1",1.71517957289514]
[null,null,"C=C[C@H](C)N(CC)Cc1ccc(C(O)c2cccc(CNc3ccncc3)c2)cc1",3.25810614571318,null,"Cc1ccc(-c2ncccc2OCc2ccccn2)cc1",1.88870069239246]
[null,null,"CC/C=C/C/C=C\\Cc1cccc([C@H]2CC(C)=CCN2)c1",3.53855904948519,null,"O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@@H]2CNC(=O)c3ccccc32)C1=O)O[C@H]1CCOC1",4.42848301361533]
[null,null,"Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.43763575671133,null,"COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1",1.80013823581678]
[null,null,"CCC1C[C@H]2c3ccccc3CC[C@H]2[C@@H]2CC[C@H](O)C=C12",4.04523740721809,null,"C[S@@H](O)C1=CC(c2cccc(OC(F)(F)F)c2)=NC(=O)C1C#N",4.37718260208939]
[null,null,"Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1",1.35803971262403,null,"CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=N)[nH]c2=O)[C@H](O)[C@@H]1O",4.88899422524922]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1",2.93966826953033]
[null,null,"CC[C@@H](C)/C(C)=C/C=C/[C@H](c1ccccc1)c1ccncc1",3.39869564394145,null,"Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(Cc4ccccc4)C(=O)N5)c3n2)cn1",3.29111213537034]
[null,null,"Cc1cc(-c2cccc(C(F)(F)F)c2)cc2c1ccc1ccccc12",1.9446280509112,null,"CN1CCC2=C1CC[C@H](c1cn3c(n1)CC=C3)C2",4.30061080460358]
[null,null,"C/C=C/[C@@H](C)c1ccc([C@@H](O)c2cccc(C)c2)cc1",2.96332791731097,null,"CN1CCn2c1nc1c(Br)c(Br)c(Br)c(Br)c12",3.27615186612149]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"Cc1ccccc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O",3.18854139049977]
[null,null,"Cc1ccc2nccc(C)c2c1",1.70103839398702,null,"CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C(C)(C)O)nn2)[C@H]1NC(C)=O",4.29993368650138]
[null,null,"CCCc1ccc2c(c1)CC[C@@H]1CCC(C)(C)C[C@@H]21",3.12938093723892,null,"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CO)CO",4.14660802209869]
[null,null,"C=C/C=C/C[C@H]1CC2=c3c(cncc3=CC=CC2c2ccccc2Cl)S1",4.47011256280019,null,"[NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1",3.50119614324068]
[null,null,"Fc1ccccc1-c1ccccc1",1.18182436539344,null,"COCCCOc1ccccc1N1CC[N@H+](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O",4.92527639449094]
[null,null,"C[C@H]1Cc2nc(C(F)(F)F)ccc2C(c2ccccc2)C1",3.19567070323827,null,"CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1",3.08860247464044]
[null,null,"CC(C)c1cccc(Cl)c1",1.42152064872679,null,"COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1",2.84742366413572]
[null,null,"Clc1ccc(-c2ccccc2)cc1",1.09548630871328,null,"O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1",3.71364827457913]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"O=c1[nH]ccc2c(NC3CCCCC3)ncnc12",2.44162384398901]
[null,null,"C/C=C/c1cccc(C)c1",1.8471259600821,null,"O=C(NCC1c2ccccc2Oc2ccccc21)[C@H]1CCC[NH2+]C1",3.62740716418348]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CCC2CCCCC2)[C@@H](O)C(C)(C)O)cc1",4.58971732062163]
[null,null,"Cc1cccc(-c2ccc(Cl)cc2)c1",1.28046481646137,null,"Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1",2.32746656590214]
[null,null,"Cc1ccc(/C=C/c2cc(Nc3ccccc3)cc3c2ccc(=O)n3C)cc1",2.2355237839789,null,"CCCOc1ccc(S(N)(=O)=O)cc1",1.5770077111982]
[null,null,"C=CCc1c2c(c(O)c3ccccc13)CCC(OC)=C2",2.93182429741572,null,"O=c1[nH]cnc2c1ncn2CC[N@H+](CCP(=O)(O)O)C[C@H](O)CO",4.83960349234311]
[null,null,"c1ccc(Cc2cccc(-c3cccnc3)c2)cc1",1.57538416619658,null,"CCOC(=O)CCc1ccc2ccc(C(=N)N)cc2c1",1.99735618000682]
[null,null,"CC/C=C/[C@@H](/C=C/Cc1ccccc1)c1cc(-c2ccccc2)ncn1",3.161146546397,null,"Nc1ncnc2c1ncn2C1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O",4.62952026688441]
[null,null,"Cc1ccc(-c2ccc3ccc(-c4ccccc4)cc3c2)cc1",1.54023470657864,null,"COCCOCCc1c(C)c2cc(OC)c(O)c(C)c2oc1=O",2.52250460813866]
[null,null,"CCc1cccc(-c2cccc(C(=O)NCc3cccnc3)c2)c1",1.76342423256144,null,"O=C(O)CCCC(=O)O",1.62986011424896]
[null,null,"FC(F)(F)C1=CC=C(c2ccc(-c3ccccc3)cc2-c2ccccc2)C1",2.42014726361317,null,"Nc1nc2c3ccccc3nc(Cc3ccc4c(c3)OCO4)n2n1",2.37733096216986]
[null,null,"Cc1ccc(C(N)=O)cc1Cc1ccccc1",1.57901850491748,null,"Cc1nc(N)nc2c1CSCC2",2.94210988719969]
[null,null,"Fc1ccc(-c2ccccc2)cc1",1.10489440587927,null,"Nc1nc2c(ncn2CC[N@@H+](CCOCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1",4.65212183859443]
[null,null,"c1ccc(Cc2cccc(Cc3cccc(-c4cnsn4)c3)c2)cc1",2.3052376977151,null,"Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1",3.1116699021672]
[null,null,"CCC1C=C(Cl)[C@H](/C=C/c2ccncc2)c2ccccc21",3.6356175645459,null,"Nc1ncccc1CCc1cccc(Cl)c1",1.86999897702057]
[null,null,"CC(/C=C/c1csc(-c2cccnn2)c1)c1ccccc1Cl",3.26965960118303,null,"CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1",3.17133176685022]
[null,null,"C/N=C/c1cc2c(c(Cc3ccccc3)c1)C=CCC2",2.69490458287514,null,"O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12",3.73921697494643]
[null,null,"C=C/C=C\\C=C\\c1ccc(Nc2ccccc2)cc1C",2.32589855401212,null,"Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)c2sccc12",3.23408019793068]
[null,null,"Clc1cccc(-c2ccncn2)c1",1.80424177430032,null,"Cn1ncc2c1C=C[C@@H](Nc1nc(N3CCC(O)CC3)nc3cc[nH]c(=O)c13)C2",3.82867128914388]
[null,null,"C=C/C=C/C1=CCCc2ncccc21",3.344582649482,null,"CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1",3.25477965011532]
[null,null,"Cc1nccc2c1=C(O)C=C(CCCC(F)(F)F)CC=2",3.51414348769912,null,"COc1ccc([C@@H](C)[NH2+]OC(N)=O)cc1OC1CCCC1",3.51839675654057]
[null,null,"c1ccc(-c2ccncn2)cc1",1.60749540756168,null,"Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1",2.27853232105075]
[null,null,"O/C(=C\\Cc1cccnc1)c1ccccc1",2.18456418729595,null,"CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1",1.9987086481228]
[null,null,"OC(c1cccnc1)c1ccc2ccccc2c1",2.27277103682419,null,"Nc1csc2nccnc12",2.88479987065429]
[null,null,"Cn1cc([C@H]2CC[C@@H](c3cccnc3)N2C(=O)c2ccc3cnccc3c2)cn1",3.37899498461722,null,"CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1",5.57330856806258]
[null,null,"CC(C)c1cc(/C=C/C(=C/NC(=O)[C@H]2CCCCO2)CN)cc(S(=O)(=O)N(C)C)c1",3.61105965525229,null,"COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1",3.72663932146948]
[null,null,"C=CCc1snnc1-c1ccc(C)c(CCc2cc(C(C)CC)ccc2/C=N\\C)c1",3.58900334800144,null,"Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)c2c1",3.94264877272327]
[null,null,"C#CC[C@H]1C(=O)Nc2c(N)ncnc2C1=O",3.94028021759636,null,"O=c1[nH]c(-c2ccc(NCC3CC[NH2+]CC3)cc2Cl)nc2c1oc1ccc(Br)cc12",3.48436474891856]
[null,null,"CCN(CCO)S(=O)(=O)c1cccc(-c2cc3c(s2)CN(C)C(=O)[C@H]3O)c1",3.36847560240395,null,"CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1",2.35673238817585]
[null,null,"C[C@@H]1CCC=CC2=C1C=C(C1C=NS(=O)C(/C=C/C(=O)O)=C1)[C@@H](C)C2",5.48286420921332,null,"CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1",2.32892465919363]
[null,null,"CCC(C)c1nc(C(=O)NC)cc2cc3c4c(c(C)cc3cc12)C(=O)N(C)[C@H](C)C4",3.85268995390725,null,"Cc1c(C[NH+]2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12",4.28622021063176]
[null,null,"C/C=C(\\CC)C(C)CCc1ccc(/C(=C/C(=O)O)C(N)=O)cc1-c1ccccc1C",3.36894614680951,null,"CCCCCCCCCCOc1cncc(CC(P(=O)(O)O)P(=O)(O)O)c1",2.75254779135985]
[null,null,"CS(=O)(=O)c1ccc2ccc3sc(-c4c[nH]c(=O)[nH]c4=O)cc3c2c1",2.60429233507774,null,"OC[C@H]1C[NH2+][C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",5.15572127113721]
[null,null,"C/C=C(\\C)O[C@H](CO)C(=O)Nc1cc(C(=O)N[C@@H](/C(C)=C/C)/C(C)=N/CC)ccn1",4.2080436332902,null,"C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1",2.79494566511916]
[null,null,"C/C=C(/c1cc(-c2cccc([S@](=O)NC)c2)cc(Cl)c1CN1CCCCC1)C(C)C",3.54105182893227,null,"CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1",4.39747156989075]
[null,null,"CCCCc1c(C)c2c(c3c1=NC(C(=O)Nc1cnc(CC)c(C)c1)=C3)CN=CC=2",3.71743294676534,null,"Cc1cccc(CCC[NH+](O)CO)n1",4.0522108755464]
[null,null,"C=C[C@@H](/C=C/C1C2=CCN=C(NC(=O)CCC)[C@H]2CC(C)[C@H]1C)CN/C(=C/C)CN",5.4100786370692,null,"CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1",3.92182007735884]
[null,null,"CNC(=O)[C@@H]1CCN=C(C/C=C/c2cc(C)c(C)c(S(O)(O)O)c2)N1",3.85541199940369,null,"COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C",4.16600113737828]
[null,null,"C=C[C@H](C)CNC(=O)c1ccc(-c2cccc(CCc3ccc(C)cc3)c2)cn1",2.75725399800128,null,"CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCC(=O)N(Cc2cnc3ccccc3c2)[C@@H](CC(C)C)C1=O",3.51233050820294]
[null,null,"CC1=NC(C/C=C/c2ccc(C(=O)Nc3ccccc3O)cc2)c2ccccc2O1",3.1019707376098,null,"O=C(c1ccc(O)cc1O)n1cc2ccccc2c1",2.35925150762708]
[null,null,"C=C/C=C/c1ccccc1C1C=C(/C(=C/C)CC(=O)NCC(C)C)C(NCCC)=N1",3.92480127948172,null,"Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1",3.05611506833611]
[null,null,"C[C@@H]1CC2=C(C=C(C(=N)N)S2(=O)=O)C2C/C(=C3\\NC(=O)[C@@H](C(=O)O)S3)NN21",5.31595950093701,null,"Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(C)c1=O",2.34732244940328]
[null,null,"CCNC(=O)C(CCC/C=C/[C@@H](C)C(=O)N1CCC(CC)CC1)C1=CCCCC1O",4.15108896578569,null,"CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\\CCCc2ccccc21",2.80310499490387]
[null,null,"C/C=C(\\CC)c1ccc(S(N)(=O)=O)cc1/C=C/C(C(N)=O)C(=O)N[C@@H](CO)C(=O)O",3.90561329681935,null,"O=C(O)c1ccccc1OCc1cccc2ccccc12",1.60774399874238]
[null,null,"CCc1cccc(/C=C/c2cc(C(=O)NC(C)C)cc([C@@](C)(CC)C(C)CC)c2)c1",3.36185899705922,null,"CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C",3.85528652830916]
[null,null,"CC(=O)NCc1scc2c3c4c(cncc4cc12)C(=O)N(CCc1cncnc1)C3",3.2753737674862,null,"COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCC(=O)NCc2ccccc2)c1OC",2.40009513969092]
[null,null,"Cc1cccc2c1Cc1c(ccc3c4c(ccc13)C[C@H](N1CCCCC1=O)C4)C2=O",3.20430018058062,null,"Cn1nnc2cc([C@H](CC(=O)O)c3ccc(Cl)cc3)ccc21",2.70386067128229]
[null,null,"C=CCc1cccc(C2=CC(c3cccc(-c4ccc(CC)cc4)c3)=CC2C=O)c1",3.19583015405542,null,"C=C1/C(=C\\C=C(/CCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O",3.73737213142533]
[null,null,"CC(C)c1cc(C(N)=O)c(CO)c2cc(-c3ccccc3)ccc12",2.21302706346189,null,"CC[C@@]1(C)OC2=CC(C=CC2=O)[C@@H](O)[C@H]([NH2+]C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O",6.4516180430425]
[null,null,"C=C(/C=C\\C)C1=C(C(=O)NCCC=O)CC(c2ccc(C(=O)O)c(CC)c2)C1(C)C",3.852568556649,null,"COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1",3.05043731564568]
[null,null,"C=C(CC/C=C/C(N)/C(=C/C)CC)[C@@H]1C[C@H](C(N)=O)C[C@H](c2cccc(N)c2)[C@H]1O",4.71835756516432,null,"NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1",1.80817488543798]
[null,null,"CCNC(=O)C[C@H](NC(=O)CC/C=C/c1ccccc1Cc1ccccc1)C(N)=O",2.80356642492451,null,"C[NH+]1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1",3.55645987541073]
[null,null,"O=C(O)CNC(=O)c1ccc(C(=O)NCc2ccccc2)cc1",1.55112273155371,null,"COc1ccnc2ccc(N(C)c3c(Cl)cccc3Cl)cc12",2.28414444899817]
[null,null,"NC(=O)CNC(=O)C1=CCC2=c3cc(CC(N)=S)cc4c3=C(CCC4)N3CCC1=C23",3.71177231328117,null,"Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21",2.33157983199864]
[null,null,"C=C/C(=C\\CC(CC=C)Nc1ccccc1)c1csc([C@@H](CCC)NC(=O)CN)c1",3.94227015918261,null,"NS(=O)(=O)c1ccc(-c2cccc(C=O)c2)cc1",1.82106096445345]
[null,null,"Cc1cc(-c2ccc(C(=O)Nc3ccccc3)cc2)cc([C@@H]2NCN=C[C@H]2C)c1",3.27316962585834,null,"Cn1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c2ccccc21",3.05582440269699]
[null,null,"CC/C=C(\\C)c1ccc(-c2cccc([C@@H](CN)C(N)=O)c2C)cc1-c1ccccc1",3.07257051025095,null,"C[NH2+]C[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1",4.48564022370121]
[null,null,"CC1CCS[C@@H]1C/N=C1\\CCCc2cc3ccc(O)cc3cc21",3.89198963886581,null,"O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCCOP(=O)(O)O",4.11457450319708]
[null,null,"O=C(NCc1ccccc1O)c1cccc(C2CCCCC2)c1",1.87825205770402,null,"O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-]",2.55746688491494]
[null,null,"C=C[C@H](CC)C1=C(C)C(/C=C/C(=C/C)C(C)N)=C2Cc3cc(C(N)=O)ncc3C[C@@H]21",4.90921019333863,null,"Nc1nnc(CC=S)s1",3.62456400722555]
[null,null,"CC(C(=O)NCC(=O)O)c1ccc2n1C(=O)CC(c1ccccc1)=C2",3.39577013127182,null,"CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O",3.49905133175145]
[null,null,"O=C(N[C@@H](CCO)C(=O)O)C1=NCCC(Cc2cccc3ccccc23)=C1",3.22847179000013,null,"O=C1NCc2cc(OC[C@@H]3C[NH2+]CC[C@H]3c3ccc(F)cc3)ccc21",3.93914304724264]
[null,null,"C/C=C/c1ccc(CCC(C)c2cccc(-c3ccc(NC(=O)C(C)C)s3)c2)cc1",2.98853637967564,null,"CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CC[NH+](CCCS(C)(=O)=O)CC1",4.55193226459106]
[null,null,"C=C/C=C(\\C)C1=C(/C(C)=C/C)C/C2=C/C(C[C@@H]3CC[C@@H](CC)C3)CCCC(C)=C=C12",5.61622335538637,null,"Cc1nc(-c2ccccn2)nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl",2.76114170799216]
[null,null,"CCC[C@@H](C)c1cc(C(=O)NCc2ccccc2)ccc1C(=O)O",2.36983185653968,null,"CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O",3.36662127432778]
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[null,null,"C/C=C(\\C)NC(=O)/C=C/Cc1cc2c(cc1C(N)=O)CCc1ccc(C(C)C)cc1-2",3.04594706332206,null,"O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1",2.45031035546949]
[null,null,"C=C/C(=C\\C)C/C=C(\\N)c1cc2c(c(-c3ccccc3)n1)NC(=O)C(CC)=C(N)O2",3.65817183493599,null,"O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1",1.69659127082852]
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[null,null,"C=C(C)CC1=C[C@H]2CCC(CC)c3c(ccn3[C@@H](CCCC)P(=O)(O)O)C2=C[C@@H]1C",5.02282668414528,null,"OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12",2.2370030033284]
[null,null,"C/C=C/[C@H](Cl)c1ccc2cc3c4c(cc(CN5C=CCC5=O)cc4c2n1)CCCC3",3.94055747501033,null,"C[NH2+][C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",5.34932937806977]
[null,null,"C=C1SC([C@@H]2CCN=C(OC)C2)C=C1C1C=CC(=O)N=C1",5.31632745457858,null,"OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",5.77798481179506]
[null,null,"CS(=O)(=O)c1cccc(C2=CC(c3cccnc3)C(=O)N=C2)c1",3.27479526992869,null,"O=C(O)C(=O)CC(=O)c1c(F)cccc1F",2.19166605776591]
[null,null,"CCS(=O)(=O)/C(=C\\C=N)C1/C=C/C=C(/C)CCCNC(=O)c2ccc(C)cc2/C=C/1",4.60435969264919,null,"CC(C)(O)Cn1nc(-c2ccc3cc(OC4C=C4)ccc3c2)c2c(N)ncnc21",2.97761426486081]
[null,null,"CC/C=C(\\C)[C@@H]1Cc2cc3c(cc2-c2ccc([C@@H](C)O)nc21)-c1ccccc1CC3",3.80707072531962,null,"COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C",3.95592504308894]
[null,null,"C=CC(C=C)C1=C2CC=C(C(C)C)C=C2c2ccc(O[C@@H](C)C(=C)C)c(C(C)C)c21",4.40254291562336,null,"Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3cc(OCC(C)C)ccc3Cl)nnc12",3.96220331497611]
[null,null,"C=C(C)N[S@](=O)c1cccc(-c2ccn([C@H]3Oc4cccc(CO)c4NC3=O)c2)c1",4.28159377909211,null,"CCOc1ccc2nc(S(N)(=O)=O)sc2c1",2.19822889492875]
[null,null,"C/C=C(\\CC)NC(=O)c1cccc(/C=C2\\CC=C(NC(=O)Cc3ccccc3)C2)c1",3.03670408640545,null,"C[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",4.82210966738771]
[null,null,"CC1(C)CCN(c2ccccc2)C[C@H]1c1ccccc1",2.4727212535787,null,"Cc1cn(-c2nc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)ncc2F)cc1C[N@H+]1CC[C@@H](O)C1",4.57574931090556]
[null,null,"C=C/C=C/CCN1C(NC(=O)NCC)=CC(/C=C/C(C)/C=C/C(C)=C/CC)=CC1C",4.75218298042232,null,"COc1cc([C@H](CC(=O)O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O)cc(OC)c1OC",4.06643945009477]
[null,null,"Cc1ccc(NC2=NC(C)c3c(c(Cl)cc4c3CC3=C(CCCC3)[C@H]4C=N)C2)cc1",4.33320847129457,null,"O=C(O)c1ncsc1NS(=O)(=O)c1cccnc1",2.50614373368422]
[null,null,"COc1cc2ncc(-c3nc(C(F)(F)F)ccc3C)cc2cc1OC(N)=O",2.58481847743053,null,"COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc3ccccc3c1)n2CC(=O)O",2.30644004312494]
[null,null,"CNC(=O)C1=CC2=CC(C(=O)Nc3c(O)cccc3O)CC[S@@H]2[C@H]1c1ccccc1",4.55671184878505,null,"COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1",2.39372995228071]
[null,null,"CC(C)N(CC[C@H](C)/C=C\\N)C(=O)c1ccc(Cc2ccc([C@@H](O)C(N)=O)s2)cc1",3.74262316216241,null,"O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O",2.88558511330908]
[null,null,"CNC(=O)CNC(=O)C1C=C2C(=C1CC(=O)O)C[C@@H](C)C[C@@H]2CCc1ccncn1",4.30777962512635,null,"CCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1",3.55647970071688]
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[null,null,"O=C(/C=C/c1ccc2[nH]c(=O)c3ccccc3c2c1)NC(C(=O)O)C(=O)O",2.46659550029956,null,"NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1",2.29855892848433]
[null,null,"C#CCC1=C(/C=C/CC=C)N=C(/C(=C\\c2cccnc2)C(=O)O)C1=O",3.74760881859422,null,"COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC",2.21131099443747]
[null,null,"O=P(O)(O)C(c1ccc(-c2cccc(-c3ccccc3)n2)s1)P(=O)(O)O",2.78100256638673,null,"COc1ccc(OC)c(CCC(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(/N=N/c4ccc(F)cc4)n3C)ccn2)c1",2.90287162981491]
[null,null,"CNC(=O)c1cc2cc(C(=O)NC[C@H]3CCCNC3)c(C=O)c3c2c(n1)C[C@@H](C)C3",3.86734943520071,null,"NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1",1.83252310904779]
[null,null,"C#C/C=C1/C=CN(CC)C(=O)C1",4.18755834462462,null,"CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1",2.92766687538476]
[null,null,"C#CCCCNC(=O)[C@@H](N[C@@H](C)C(=O)O)C(=O)O",3.5662134317085,null,"CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[NH+]3CCCCC3)cc2)CC1",3.24177447283316]
[null,null,"Cc1ccccc1O",1.40502791073449,null,"O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H](CO)Cc1ccccc1",2.59340640653686]
[null,null,"Cc1ccc(N2C=C(C(=O)NCc3cccnc3)C3=CC=CC(C(=O)O)=CC32)cn1",3.63765742566112,null,"CCCCC[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1",3.74658919749085]
[null,null,"CCNC(=O)[C@@H](C(N)=O)N1Cc2cc3c(/C=N/C(C)C)cc(C)cc3nc2CC1=O",3.73970224437049,null,"Nc1nc(Nc2ccccc2)sc1[C@H](O)c1cccc(C(F)(F)F)c1",2.8420288125905]
[null,null,"CCN(CC)[C@H]1C=C2c3cc(C(=O)NCCO)c(O)c4c3[C@](C)(CC=C4)C[C@@H]2CC1",4.46320105369778,null,"[NH3+]CCc1cc(Br)cc(C#Cc2cccc(C=Cc3cc(Br)cc(CC[NH3+])c3)c2)c1",3.52507564275608]
[null,null,"C#C[C@@H]1C(c2cccc(/C=C/C=C)c2)=NC(=O)[C@H]1[C@H](NC(=O)CCC)C(=O)NC=C",4.52310445631926,null,"O=C(/C=C/c1ccccc1Cl)NO",1.98989359616267]
[null,null,"O=c1ccc2c3c(cc4c2n1CC=C4)CN[C@H](c1ccccc1)C3",3.44480174706539,null,"Cn1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc21",3.55932496238378]
[null,null,"Cc1cc(C)c2cc(C(=O)Nc3cccnc3)cc3c2c1Cc1c(O)cc(O)cc1-3",2.74143059382416,null,"CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1",2.24407295939293]
[null,null,"CCCc1ccccc1/C=C/c1ccc(C(=O)NC)c(-c2cc(CC)ccc2C)c1",2.32482914586036,null,"COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)cc1OC",2.46967027042112]
[null,null,"CCN(C=O)[C@@H]1C=C(c2cc(C(=O)NC(C(N)=O)C(N)=O)c(CC(=O)O)s2)CCC1",3.98593607801652,null,"CC1(C#Cc2cnc3c(c2)[C@]2(COC(=N)N2)c2cc(-c4cccnc4F)ccc2O3)COC1",4.59459941395748]
[null,null,"CN[S@@](N)(O)c1ccc2c(c1)C=C1c3nc(C(F)(F)F)ccc3C=C3C=CC=C2[C@@H]31",4.45698917663574,null,"COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1",3.14587158099433]
[null,null,"Cc1cncc(Cl)c1CNC(=O)c1csc(-c2ccccc2)c1",2.32502229045635,null,"Cc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)NC(=N)S1",4.12699997181644]
[null,null,"CCC[C@@H](C)c1sc(/C=C/C(=O)NCC(C)CC)cc1C(=O)NCc1ccccc1",3.39292049531706,null,"CC(C)n1nc(-c2ccc(NC(=O)/C=C/C(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)c2c(N)ncnc21",2.81944717086404]
[null,null,"C=CC1c2ccccc2[C@H]2C=CCc3c4c(cc1c32)CCCC4",3.89868888584359,null,"OC1=CN(c2cccc(-c3ccccc3)c2)C=CC1O",3.11568650556809]
[null,null,"CC1=CCCN[S@H]1c1cc(CC/C=C2\\C(O)=C3C=C(O)CC[C@@H]3[C@H]2O)c(C)cc1C",5.35252962512635,null,"O=C1Nc2ccc(F)cc2[C@@H]1O",2.83835512183768]
[null,null,"O=C(O)c1ccc(C2C=NC(C3=NC(C(F)(F)F)C=CN3)=C2)cc1O",4.48873150190888,null,"COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1",2.40643510271982]
[null,null,"CCc1cccc2ccc(-c3ccc([C@@H](c4ccc(CN)cc4)P(O)O)cn3)cc12",3.20863273872016,null,"CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1",1.85124909932307]
[null,null,"C/C=C(\\CC)[C@@H](c1cccnc1)n1ccc2c(c1=O)CC(=O)N(C(C=O)C=O)C2=O",4.14207348919971,null,"C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O",3.8753879233724]
[null,null,"Cc1cc2ccccc2c2ccc(OCCNC(=O)CO)cc12",2.04581879395285,null,"Cc1c(Cl)cccc1Nc1ccccc1C(=O)O",1.68956681060729]
[null,null,"C/C=C\\c1ccnc(Cc2cccc(C3=C[C@@H](c4ccccc4)N=C[C@@H]3C)c2)c1C",3.84014643317231,null,"Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl",2.58254814836276]
[null,null,"O=C(O)/C=C/CCc1ccccc1",1.79080440697348,null,"C=CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C",2.66255618638637]
[null,null,"C=CC[C@@H](C=N)c1ccc(NC(C)=O)c(C(C)=O)c1[C@H](c1ccccc1)C(C)C=C",4.12536929277578,null,"COc1cc2c(NC3CC[NH+](C)CC3)nc(N3CCC[N@H+](C)CC3)nc2cc1OCCC[NH+](C)C",5.06915236447791]
[null,null,"C=NC(=O)C1=C(/C=C/c2csc(CN(CCCC)[C@@H]3CC=CCC3)c2)CC(=O)N1C",4.15648389098786,null,"O=C(O)c1cccc(-c2ccncc2)c1",1.59595494349085]
[null,null,"C[C@H](O)[C@H](NC(=O)c1csc(-c2cccc(S(=O)(=O)NCC(F)(F)F)c2)c1)C(=O)O",3.28309519311926,null,"O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1",3.00407955109783]
[null,null,"CCc1ccc(C)c(/C=C/c2cc(C=O)c([C@H](C)c3ccccc3)n2CC(C)C)c1",3.3057710597015,null,"CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1",2.24717316327946]
[null,null,"CC(C)[C@H]1CC(C(=O)NCCO)=CC/C1=C/CN(CCC(F)(F)F)c1ccccc1",3.74744142247126,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O",4.62952026688441]
[null,null,"C=CC(C=N)C1=C(C)/C(=C/CC)C(c2ccc3c(C)cc(S(=O)(=O)NC)cc3c2)=C1",4.05743939258813,null,"Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@H](C)c3ccccc3)c(C)c12",3.24744213544958]
[null,null,"CCCC(=O)NCC[C@H](C)c1ccc(CCC(=O)N[C@@H](C)C(=O)O)cc1",2.80714927660529,null,"[NH3+]C[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3ccnc(F)c3)cn21)c1ccccc1",3.98555569848598]
[null,null,"O=C(NCc1ccccc1F)C1=CN([C@H]2CC=CCC2)CC=C1",3.39710920439836,null,"O=C(NCc1cc(Cl)ccc1CO)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1",2.84665404408452]
[null,null,"C=C/C=C/NC(=O)/C=C/[C@H](/C=C/c1ccccn1)c1cc(-c2ccccn2)c(C)s1",3.91164606917479,null,"[NH3+][C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O",3.39350035927848]
[null,null,"C[C@@H]1CCc2c(C(N)=O)cc3c(ccc4ccc(-c5ccccc5)nc43)c2C1",2.84282343609484,null,"COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1",3.81708067591939]
[null,null,"CCCC1=C(C(F)(F)F)Nc2c(ccc3c(C)c4cc(O)c(P(O)O)cc4cc23)C1",3.65421136857308,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)C(CO)=C[C@H]1[NH3+]",4.80200519581355]
[null,null,"C/C(=C\\CNC(=O)c1ccc([C@H](P(=O)(O)O)[P@](=O)(O)OP(=O)(O)O)s1)c1cnc[nH]1",4.4814642315808,null,"CN(CC(=O)NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1",2.80882087352722]
[null,null,"CCC[C@@H]1Cc2cc(C(=O)O)c(C3CNCS3)cc2C=C1C(C)O",4.57593148314216,null,"Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1",5.67489477570143]
[null,null,"C/C=C\\C=C(\\C=C\\[C@H]1CCCC(c2ncnc(N)n2)C1)c1ccccc1",3.8523536559176,null,"C=CCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1",2.29913566736828]
[null,null,"CCCc1ccc2c(O)c3ccc(C(=N)NC(=O)NC4=CN=C[C@H]4O)cc3cc2c1",3.83007628917791,null,"N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H]4CC[C@@H](C(=O)O)C[C@H]4C(=O)O)ccc3c2)c(F)c1",3.5535681350021]
[null,null,"CN(C(=O)CCCCCC(=O)NC(N)=O)c1ccc(OC2=CC=CCC2)cc1",2.7001843703686,null,"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",5.07440111134063]
[null,null,"CCC/C=C/CCCCN=C(N)N",2.50553205770113,null,"O=C1C[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1",2.92823576017744]
[null,null,"CCCc1c(-c2ccccc2)cc2c(c1O)CN[C@@H](/C=C/C(=N)N)C2",3.68305614891615,null,"CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1",3.04760862602432]
[null,null,"O=c1ncnc(-c2ccc3c(O)cc(-c4ccccc4)cc3c2)[nH]1",2.34330511168232,null,"O=C(O)C(=O)CC(=O)c1ccccc1",1.78309678002412]
[null,null,"c1cncc(-c2ccc3ccc4ccccc4c3c2)c1",1.72211887231451,null,"O/N=C/c1ccc(O)cc1",2.08425617986232]
[null,null,"C=CC/C=C/CCc1ccc(/C=C/CCN(C)C(=N)/N=C\\C)cc1-c1ccccc1",3.27332841556466,null,"O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1",2.75666691477921]
[null,null,"CCn1c(/C=C\\CC=C(C)C)ccc(/C=C/[C@H]2CCNC[C@H](c3ccon3)C2)c1=O",4.41824800617829,null,"C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1",3.25151966004727]
[null,null,"C=C/C=C/CC1=CC(/C=C/c2cc3c(s2)NC=NC3)C(=O)N=C1",4.97956339498389,null,"[NH3+]Cc1cc(Cl)c(-c2ccccc2)c(Cl)c1",2.55905616765602]
[null,null,"CCCC/C=C/C=C/C/C=C/CC/C=C/C=C/CCNC(N)=O",3.23122998276404,null,"CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(=O)O",3.95305223436728]
[null,null,"CC(C)c1ccc(/C=C/CCCN)cc1",2.02877927265007,null,"CC(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)[C@@H](O)n2ccnc21",4.09409816731765]
[null,null,"C/C=C\\C=C\\C=C(/C/C=C\\C)c1ccc2c(C=O)cc(C/C(=C/N)OCC)cc2c1",3.64768091056624,null,"CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2C[N@H+](C3COC3)C[C@@H]21",5.06708242752494]
[null,null,"Cc1cccnn1",2.23746743267792,null,"[NH3+][C@H]1C[C@@H]([N@@H+]2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F",5.28716845304884]
[null,null,"C=C/C=C/c1cc(O)c(-c2cccnc2)cn1",2.84333565562391,null,"CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)c(-c3ccccc3)s2)cc1",2.33497099626916]
[null,null,"c1ccccc1",1,null,"Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)O",2.07237616063337]
[null,null,"CC1=CC=C(COc2cccc(-c3csc(CNCCO)c3)c2)CO1",2.96899897063396,null,"Nc1ccc2c(c1)[C@H](c1ccccc1)N(CCCCCc1cn(CCNc3c4ccccc4nc4ccccc34)nn1)c1cc(N)ccc1-2",3.49885007919654]
[null,null,"C(=C/c1ccccc1)\\Cc1cccnc1",1.89678234957314,null,"CCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1",2.38470063132283]
[null,null,"NC/C=C/c1ccc(-c2ccncc2)cc1/C=C/c1ccccc1",2.36933139553931,null,"COc1cc(C(=O)NCCC2=CCCS2)cc(OC)c1OC",2.53147472195102]
[null,null,"OCCN/C=C/C=C/C=C(\\O)c1ccccc1",2.90768918780601,null,"CCOC(=O)c1c(O)c2cc(Oc3ccc(N(CC)CC)cc3)cnc2[n+]([O-])c1O",3.00519599752039]
[null,null,"O=c1cc(-c2ccncc2)ccn1CC=C=C1C=CC=CC1",3.38839270629918,null,"N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1",2.36309270774854]
[null,null,"c1ccc(CCc2ccc(Cc3ccccc3)cc2)cc1",1.21654665256986,null,"CCC[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1c1cccc(C(=O)O)c1",4.193508790377]
[null,null,"C/N=C\\c1cnnc(-c2ccc(Cc3ccccc3)c(C(=O)O)c2)c1",2.5592146977151,null,"CCC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1",3.02757575853421]
[null,null,"COc1cnccc1N1C=CCCC1",2.85333799657394,null,"O=C1CC(c2oc3cc(O)cc(O)c3c(=O)c2O)=CC=C1O",3.27409412641752]
[null,null,"CC/C=C/C1=CC2=C(C)C=C(c3ccncc3)CC2=CC=C1C",3.55423557716963,null,"O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO",2.92160962150286]
[null,null,"Cc1ccccn1",1.55594589421638,null,"CC(C)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1",4.35955407530592]
[null,null,"C=CCc1cc(-c2ccccc2)cc(-c2cccc(/C(C)=C/C3=NCC=NN3)c2)n1",3.21729763413679,null,"CC1([C@@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCS(=O)(=O)CC1",3.49879026352661]
[null,null,"CCC(C)C/C=C\\Cc1ccc2ncc(NC(C)=O)cc2c1",2.93486811545103,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2",3.85250940451932]
[null,null,"CC/C=C/CCc1cncc(-c2ccc3cc(CC4=CCCOC4)ccc3c2O)c1",3.03042333343749,null,"OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",4.81485105550226]
[null,null,"CCNC1=NC[C@H](CCNc2ccccc2C(=O)O)S1",3.0893136031529,null,"COc1ccccc1CNC(=N)c1nn(-c2cccc(C)c2)nc1N",2.62636196207046]
[null,null,"C=C/C=C/N(CC)C[C@@H]1Cc2cc3c(cc2NC1=O)C[C@@H]1C=Nc2c(C)ccc-3c21",4.50296231744842,null,"Nc1nc(NC2C=C2)cc(-c2cccc(Cl)c2Cl)n1",2.74014531507749]
[null,null,"CCCc1ccc2c(ccc3ncc(/C=C/c4ccncn4)cc32)c1",2.51018948981489,null,"CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1",2.40270516671355]
[null,null,"C/C=C/C/C(=C\\NC)CCCCC[C@@H](NC)C(=O)NC",3.60859816701009,null,"CC(C)(C)NC(=O)Nc1ccc2nccnc2c1",2.05975204137653]
[null,null,"NC(N)=N/C=C/c1cc(Cl)cnn1",3.66592051923959,null,"COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)ccc3C)n2)cc1",3.71043405124171]
[null,null,"O=C1NC[C@H](/C=C/C=C/C2=CC(c3ccccc3)C=NC2=O)N1",4.41484934035835,null,"CON(C)C(=O)N1[NH2+][C@H](c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1",4.61515759899631]
[null,null,"CC(=O)c1cc(Cc2ccccc2)ccc1/C=C/CCCN/C=C/N",2.78045892848433,null,"N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1",2.33706719924427]
[null,null,"Cn1ccc(/C=C/c2ccccc2CC=N)cc1=O",2.82995150762708,null,"O=C(C[C@H](O)C(=O)O)c1cccc(O)c1Br",2.99051198582813]
[null,null,"C=CCCc1cc(C/C=C/CCCN/C=N/C=N)ccc1/C=C/c1cc(F)ccn1",3.6418162078045,null,"CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C",3.7333128111501]
[null,null,"Cc1cc2c3c(c1)/C(=C/CCCCNC=N)C(=O)N=C3CS2",3.63832555498895,null,"O=C(Nc1cc(Cl)ccc1O)C1CC[NH2+]CC1",3.22291754337901]
[null,null,"N[C@@]12N[C@@H]1[C@@H]1N=CC=CN12",5.78946224591476,null,"O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(F)cc3)ccc2c1Cl",2.50967037460591]
[null,null,"CCN(C)CCc1ccc(Cc2ccccc2)c(O)c1",1.94685992494609,null,"Cc1cccc(C)c1OCCSc1nc2ccccc2n1CC(=O)O",2.14612274213547]
[null,null,"Cc1ccc(/C=C/C2=CCNSC2)c(C(=O)O)c1",3.33995569748512,null,"CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccccc2)c1",2.15176974882026]
[null,null,"c1ccccc1",1,null,"CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)C[C@H]1F",3.76360035488541]
[null,null,"CCNC(=O)CC/C(F)=C/Cc1ccncc1",2.60678965876363,null,"CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1",2.80199671354392]
[null,null,"O=c1[nH]c2cc3c(cc2cc1CCNc1ncc[nH]c1=O)-c1ccccc1CC3",2.70847777219995,null,"CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+]",4.18689199726221]
[null,null,"Cc1ccc(Cc2ccccc2CCc2ccccc2)cn1",1.8274646589619,null,"Nc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1",2.013038207057]
[null,null,"Cc1cccc(/C=C/C=C/CNC2=NCN=CC2)c1O",3.63775956196968,null,"O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO",2.66284882995964]
[null,null,"CCc1ccc(Cc2ccc(CCCCN(C)c3ncnc(C)n3)cc2O)cc1",2.49974573709119,null,"CC[NH+](CC)CCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2c(Cl)cccc2Cl)C3)cc1",3.38869867817394]
[null,null,"C1=C(c2ccccc2)C[C@H](c2cc3c4csnc4cnc3c3cnccc23)CCC1",3.47977094981139,null,"CC(=O)Nc1ccsc1C(=O)O",2.06141992679245]
[null,null,"C1=C[C@@H](c2cccc(/C=C/c3cnc[nH]3)c2)CCC1",3.35246051646816,null,"C[C@@H]1c2cccc(C(N)=O)c2C(=O)N1C1CC[NH+](C2CCCCC2)CC1",4.17236416121462]
[null,null,"CCCCCc1ccc(-c2csc(C(F)(F)F)c2)cc1",2.19975975143539,null,"c1ccc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cc1",3.0232106533992]
[null,null,"CNC(=O)CNCCCc1cc(O)c2c(c1)[C@H]1C=C3C=NC=CN3C(=O)[C@]1(C)CC2",4.3278578514903,null,"CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O",4.31288698744171]
[null,null,"CC=C=CCc1ccc(C/C=C(\\O)C(F)(F)F)cc1",3.2580143281399,null,"CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1",2.58682342681998]
[null,null,"CCc1ccccc1-c1cc2c3cc(=O)nc-3[nH][nH]c2cn1",2.80354354949444,null,"CNC(=O)c1cccc(C)c1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NCC(=O)NO)n1",3.5584689041958]
[null,null,"CC(C)[C@H]1C[C@@H](c2ccc(C3=C[C@H](CNCCN)C=C3)cc2)CC=C1Cl",4.31801484128158,null,"O=C(NCCC(c1ccccc1)c1ccccc1)n1cccc1",2.14921827976116]
[null,null,"C[C@@H]1c2ccccc2-c2cc(-c3cccnc3)ccc2[C@H]1C/C=C\\c1ccccc1",3.17564987548745,null,"COc1ccc([C@@H]2SN=N[C@H]2c2cc(Cl)c(O)cc2O)cc1OC",3.72610425426776]
[null,null,"Oc1ccc(-c2cccc(C3=NC=NC3)c2)cc1",2.53527348114431,null,"COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C",4.17416013903575]
[null,null,"CC1=Cc2c(ccc3c(O)cc(CCc4cc(NO)c(O)c(NCN)c4)cc23)CC1",3.27032272052099,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.80003349741834]
[null,null,"Nc1ncc2cc(Cl)c(C=O)cc2n1",2.60524981646136,null,"CC(=O)Nc1ccc2c(Nc3cc(O)ccc3Cl)ncnc2c1",2.14408746528152]
[null,null,"C=C/C=C\\C/C=C\\CC1=CC=C2CN(C(=N)NC(=O)NC)C=C2C=C1",4.17413574321889,null,"COc1ccccc1Nc1ncc(Cl)c(Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)c3c2C(=O)N(C)C3)n1",3.65565542732767]
[null,null,"NC(N)=NC(=O)c1ccc(-c2cc3cc(-c4ccccc4)ccc3c(O)c2O)cn1",2.55538389699158,null,"CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C",3.56617411322557]
[null,null,"CCCC[C@@H]1Cc2c(O)cc(CCCCCN)cc2C2C=CC([C@H](C)C(C)C)=C[C@@H]21",4.36387041236828,null,"Cc1nn(-c2ccccc2)nc1C(N)=O",2.11420674517754]
[null,null,"C(/C=C/c1cnccn1)=C\\c1ccc(C/C=C/c2ccccc2)cc1",2.51870292848433,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O",5.03530620019456]
[null,null,"CC/C=C(\\C)c1ccc2cc3[nH]c(=O)c(C(=O)NCc4ncncn4)cc3cc2c1",2.86026222594033,null,"O=C(Nc1cc(/C(=N\\c2ccccc2)NO)cc(C(F)(F)F)c1)Nc1c(Cl)cccc1Cl",2.58429311663967]
[null,null,"CCc1cccc(-c2cc3cc(NC(C)=O)ccc3[nH]c2=O)c1",2.00984154812176,null,"CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1",3.05568130543165]
[null,null,"CC(C1=CC(O)C(/C=C/CCCNCCO)=C1)c1ccccc1",3.79145381797028,null,"Nc1ccc2ccccc2n1",1.67298399014338]
[null,null,"Cc1ccc(Cc2ccncc2)c(Oc2ccccc2)c1",1.80008084127584,null,"CCOC(=O)CO/N=C(/c1ccccn1)C1(c2ccc3c(c2)nc(CNc2ccc(C(=N)N)cc2)n3C)CC1",3.09149889035047]
[null,null,"C=C1CC=C(CCC(/C=C/c2cnc(NCCO)s2)c2ccsc2)S1",4.32545146199589,null,"COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2C[NH2+]CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1",4.0159558782729]
[null,null,"CCCCCc1ccc(-c2cc(C(F)(F)F)ccn2)cc1",1.90043214715967,null,"C[NH+]1CC[NH+](CCCOc2ccc(-c3cccc(C#N)n3)cc2C(F)(F)F)CC1",4.11653640369758]
[null,null,"Cc1ccccc1-c1ccc(O)c(-c2cnsc2)c1",2.42977957289514,null,"CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OCC[NH3+])c(C)c1",2.76555463198436]
[null,null,"Cc1ccccc1-c1ccc(C=O)c(-c2cccnc2)c1",2.00311751702737,null,"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1",2.24274932694457]
[null,null,"CNC(=N)NC/C=C/C=N/C1=CNSC2=C1[C@H](c1ccccc1)[C@@H]2C",4.73028066578848,null,"O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1Cl",2.25020131143537]
[null,null,"C1=NCC(/C=N/CCCC/C=C/CCc2ccccc2)=C1",3.08955570834425,null,"CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1",2.57600301234606]
[null,null,"c1ccc(CCCc2cnc3sccc3c2)cc1",2.06556670804319,null,"CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1)C1CCCCC1",2.93921676607823]
[null,null,"NC(=O)NCCC/C=C/c1ccccc1",1.97243508660355,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCC2)cc1",3.49643802376637]
[null,null,"CCCc1ccc(C2=CS(=O)(=O)N=C2)c(O)c1",3.22487902046576,null,"O=C(O)c1ccc(OC[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1",3.00154218187631]
[null,null,"NCNCCCC(=O)Nc1ccccc1CCc1ccccc1",1.99589063405305,null,"[NH3+]CCCC[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.67653421499262]
[null,null,"C=C[C@H]1C=CC=C1/C=C/c1cncc(C(=N)N=C(N)N)c1",4.23103482694474,null,"O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1",2.8875147666966]
[null,null,"COc1ccc(-c2cc(C)c3c(O)c4ccccc4cc3c2)cc1OC(C)C",2.23353743755458,null,"CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1",2.9155768431273]
[null,null,"C(=C/c1cncnc1)\\c1ccccc1",2.00457399228554,null,"O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NC1CC[NH2+]CC1",5.47289756797028]
[null,null,"C(=C/c1cccc2ccccc12)\\c1cccnc1",1.85046414394063,null,"Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1",2.52054109179559]
[null,null,"Cc1cccc2c1=CC=C1C=CC(Cl)C(F)=C1C=2",4.15480537473932,null,"CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O",3.70221034711673]
[null,null,"Nc1cc(N2CCC[C@H](CCc3ccncc3)C2)nc(=O)[nH]1",3.03929854349073,null,"CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@@+](C)(Cc1ccccc1)NC(=O)c1ccccc1",3.51922601545249]
[null,null,"COc1cc(C2=CC(c3ccc(Cc4ccccc4)cc3O)N=N2)ccc1O",3.11430890618031,null,"O=P(O)(O)OC[C@@H](O)CO",3.16046905297948]
[null,null,"c1ccccc1",1,null,"O=C1CC(NC(=O)c2c(Cl)cccc2Cl)=CC=N1",2.87994004137653]
[null,null,"Cc1cn(/C=C/CCc2cccc(C(=O)O)c2)c(N)nc1=O",2.86814706462685,null,"COC1=C(Cc2cccc3ccccc23)CC(=O)N2C1SC[C@H]2C(=O)O",3.61844041595699]
[null,null,"CSc1cccnn1",2.67538324670287,null,"Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1",2.29086329928559]
[null,null,"CC/C=C/C(/C=C\\C=C/CCC)/C=C(\\O)c1ccc(F)cc1",3.61545794175375,null,"COc1ccc(N)cc1-c1cnc(N)c(C(=O)c2cccnc2)n1",2.40558348272305]
[null,null,"Nc1ncnc(-c2ccc(CCC3=CCCCC3)cn2)n1",2.63895230529569,null,"N#C/C(=C\\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1",2.31161261968631]
[null,null,"c1ccc2cc(-c3ccnnc3)ccc2c1",1.91902828304064,null,"CCC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1",2.74934572767236]
[null,null,"CCCc1ccccc1-c1cccc(/C=C/c2cccnc2)c1",2.02236307614125,null,"C[N@@H+](C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1",3.46028323450661]
[null,null,"C[C@@H](CC(=O)/N=C/C=C\\C=C\\c1ccccc1)CC(=O)NCC1=CN=CC1",3.84264500908874,null,"NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)[C@@H]([NH3+])Cc2ccccc2)cc1",3.07416744137951]
[null,null,"CC(=O)NCCNCCC/C=C/C=C\\C=C\\CCCCN",2.81654285120139,null,"O=C(NCCS(=O)(=O)c1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O",3.3472820917153]
[null,null,"NC(N)=Nc1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.82425917449445,null,"[NH3+][C@@H](c1ccccc1)P(=O)(O)O",3.44419895925027]
[null,null,"C(=C\\c1ccccc1)\\C=C\\Cc1ccncc1",2.20106205695367,null,"CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1",3.54044228081324]
[null,null,"CCN(CC1=CCCCN1)C(=O)/C=C/CCCC(C)c1cc2c(O)cccc2cn1",3.70970572619779,null,"O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21",3.21066926944377]
[null,null,"C/C=C(C)/C=C/C=C(\\N)[C@H]1C=C/C(=N/C(=O)[C@H](Cc2ccccc2)/C(C)=C/C)CC1",4.46376225355882,null,"C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1",3.18576427832155]
[null,null,"O=C(Cc1ccccc1)NCc1ccc(-c2nccc(-c3cccs3)n2)cc1",2.02135101083504,null,"N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)c2)cc1",2.87149692846782]
[null,null,"COc1c(C)cc(-c2ccc(-c3ccccn3)c(CC3CCCCC3)c2)cc1O",2.42815063580694,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21",4.22411395201974]
[null,null,"C=CCCN/C(=C\\CCc1ccnc(-c2ccc(C(C)C)cc2)c1C=N)C/N=C\\C",3.54901158929927,null,"O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1",2.22517267527212]
[null,null,"O=C1NC(/C=C/Cc2ccccn2)Cc2ccccc21",3.18602460294704,null,"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1CC[C@@H](S(=O)(=O)c2ccncc2)C[C@H]1C(=O)NC(C)(C)C",4.67554580335155]
[null,null,"CC/C=C\\C=C\\c1cc2ccccc2cc1-c1cccc(CCCCC=C(C)C)c1",2.59809153936949,null,"CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",2.83801985658203]
[null,null,"Cc1cccc2c1CN=C(CCCCC[C@@H](C)c1cnc3c(c1)CN(C)C(=O)C3)N2",3.6623889104554,null,"CCCCCNC(=O)c1ccc(S(N)(=O)=O)cc1",1.62554603823681]
[null,null,"CCC[C@H]1C=C/C(=C(/C)[C@H](O)/C=C/c2ccccc2)CC1",3.84849843465939,null,"O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br",2.68748703337709]
[null,null,"Clc1ccc(CCCCCn2cccc2)cc1",1.88885550491748,null,"Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1",2.84142041602672]
[null,null,"C[C@@H]1c2ncccc2[C@@H]2NCCN=C2[C@H]1CCCCNC(=O)c1ccccc1",3.75209530000982,null,"Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1",3.55401742302195]
[null,null,"Cc1ccc(-c2ncnc3ccccc23)cc1C(=O)NCc1ccccc1",1.90892771451572,null,"O=c1[nH]cnc2c(-c3cscn3)nccc12",2.99739233786879]
[null,null,"C=C[C@H](CCCCCCCC/C=C/C=C/C=C/CC)c1cccc(C)c1",3.30367717576763,null,"CC1(C)OC(=O)c2ccccc2[C@H]1n1cncc1C(F)F",3.3723047815372]
[null,null,"CCCc1cc(CCCC2CC(c3ccc(C)cc3)C[C@@H]3C=CC[C@@]23C)ccn1",3.88871514730516,null,"CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2",3.57404812509082]
[null,null,"c1nc2c(s1)SCC2",3.71234102262261,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1C[C@H]2CO[C@H]3OC=C[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1",4.98235162410296]
[null,null,"C/C=C/CCCCCC(=O)Nc1ccccc1",1.77345182516865,null,"CNC(=O)c1scc2c1OCCO2",2.68644848181755]
[null,null,"c1ccc(CCCCc2ccccc2)cc1",1.13273828045443,null,"C[C@H]([NH3+])[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",3.60939569675571]
[null,null,"CC/C=C/C=N\\c1ccccc1",2.53654068228695,null,"O=C1N=C(Nc2ccccc2)N=C1Cc1ccc2c(c1)OCO2",2.59986579107338]
[null,null,"CCC(C(=O)NCC(N)=O)C1=C/C(=C2\\C[C@@H]3CCCN3[C@@H](C)C2)C=CC(C(C)C)=C1",4.40492503092537,null,"COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC",2.66542300325813]
[null,null,"C=C/C=C/C=C/C(=O)Nc1ccc(CNC(=O)[C@@H]2CCSC2)s1",3.61325543130578,null,"Cn1cc(C(=O)Nc2cccc(C(=O)O)c2)ccc1=O",1.84213229888794]
[null,null,"C=C/C=C\\CC/C=C/c1ccc(Cc2cccs2)c(N)c1",2.83354853846495,null,"O=C(c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1",3.22688903766013]
[null,null,"C=CC[C@H]1[C@@H]2c3ccc(C4=CC=C5C(C)=CC=CN5C4)cc3C[C@H](CCC)N[C@]12C",4.93746094392974,null,"COc1ccc(OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)cc1",3.71108924030456]
[null,null,"CCCCNC(=O)c1ccc([C@H]2CCN[C@@H](CC3=NCC=CN3)C2)cc1",3.70224312960181,null,"O=C(NO)c1ccc(-c2csc3c2O[C@@H]([NH+]2CCOCC2)CC3=O)cc1",4.28548025269071]
[null,null,"c1ccc(NC2CCCS2)cc1",2.95201001694258,null,"NC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1",2.9298914644926]
[null,null,"C=C(CC)c1cc(Cc2ccc3c(c2)C(C)N(Cc2ccccc2)C(=O)C3)ccn1",3.17211270294198,null,"COc1ccc2cccc(-n3cc(NC(N)=O)c(C(N)=O)n3)c2c1",2.33716713234822]
[null,null,"C=C/C=C/[C@@H]1OC[C@@H](Cc2cc(-c3ccc(-c4ccccc4)cc3)ncc2C)[C@@H]1N",3.79613746900661,null,"COc1ccc(/C=N/OC[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1OC1CCCC1",4.61434553920242]
[null,null,"NC1C=CC=CN1c1cccnc1",3.51461124198081,null,"Nc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(CCCCn3cc(CO)nn3)C[C@@H]2C1",4.51670689726691]
[null,null,"C=C/C(CC/C=C(\\CNCCCS)C(=N)/N=C(\\C)c1ccccc1)=N\\CC/C=C\\C",3.88125249427665,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1",3.97067292464304]
[null,null,"Cc1cc([C@H]2C=CCCC2)cnc1CCCCC[C@@H](C)c1cc2ccccc2cn1",3.59064139941296,null,"CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1",2.69798303888437]
[null,null,"C/C=C/c1ccc2c(-c3ccc4c(c3)N=C3C=NC=C5C=CC=C4[C@H]53)cccc2c1",3.8212287890508,null,"O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1",2.47088220810702]
[null,null,"CCc1cc(-c2ccccc2C)ccc1Cc1cccc(-c2ccc(C)cc2)c1Cl",2.12917081270241,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O",4.09735629450138]
[null,null,"CC1=NC(=O)[C@H](CCCc2cccc(C)c2)C(/C=C/Cc2ccncc2)=C1",3.39501128127809,null,"CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H]([NH3+])C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",5.04648091251793]
[null,null,"C=C/C=C/c1ccc2c(c1)CC[C@@H](C(/C=C/C=C\\C)/C=C/c1ccccc1N)C2",4.05705643904515,null,"O=C(CC[C@H](Cc1ccc(C(=O)O)cc1)C(=O)O)NO",2.49467784066977]
[null,null,"CC(=O)N[C@@H]1C=CC(/C=C/C2=NCN=C(O[C@@H]3CC=CCC3)C2)c2ccc(C)cc21",5.00588866264056,null,"O=C(NCCCc1ccccc1)N[C@H]1CC[C@@H](OCc2c(F)cccc2F)CC1",2.22327865778496]
[null,null,"C/C=C(C)\\C=C\\CCCN1CC[C@@H](CCC)NC1",3.56035741093842,null,"Oc1cccc(Cl)c1",1.56705937926597]
[null,null,"Nc1ccc(NCc2ccccc2)cc1",1.4194415104123,null,"CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21",2.99994723940415]
[null,null,"Cc1ccc(NCc2ccc(C3=NC4=C(C=C5C=CC=CC54)CN3)cc2C)cc1C",3.74997232912174,null,"Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21",2.61343301549994]
[null,null,"C=C(C)c1ccc(-c2cc(Oc3ccccc3)nc(Cc3ccccn3)c2C)cn1",2.64940984175675,null,"O=C(CCCP(=O)(O)O)NO",2.81182396267085]
[null,null,"C=CC=C=C/C=C/Cc1ncc2c(c1C)C[C@@H](C)C(=O)N2c1ccccc1",3.99771374804209,null,"O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12",2.29121873346808]
[null,null,"C[C@H]1c2ccccc2N[C@@H]2C(=N)[C@@H](Cc3cccc(C4=CCN(C)C=C4)c3)CC[C@@H]21",4.33859271248196,null,"COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO",2.54488256038301]
[null,null,"Cc1ccc(N[C@H]2c3ccccc3CCC(C)C2C/C=C\\CCCCO)cc1",3.43917266086035,null,"NC(=O)c1cc(F)cc2c1C(=O)N(C1CC[NH+](C3CCC(F)(F)CC3)CC1)C2",3.98702588785792]
[null,null,"CNC(=O)C1C=C(Cc2cccc(-c3ccc4ccncc4c3)c2)CC=C1C",3.3054712993427,null,"Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F",2.08697035705576]
[null,null,"C/C=C\\C=C\\CNC(=O)C(=O)NCc1ccc(C2=CCN3C=C(C)C=CC3=C2)cc1",3.37146222594033,null,"O=c1[nH]ccc2cc(-c3ccccc3CO)ccc12",2.04864278967836]
[null,null,"CNC(=O)c1cc(/C=C/Oc2ccccc2N)cc(-c2ccccc2)n1",2.46578825869442,null,"C[C@@](O[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O)(C(=O)O)P(=O)(O)O",4.73930420921332]
[null,null,"CNC(=O)c1cc(C[C@H](CCCCCN)CCc2ccccc2)ccc1C(C)C",2.77063891176516,null,"Cn1nc(-c2ccc3c(c2)OCO3)cc1N",2.28949228805736]
[null,null,"CCNC(=O)c1ccc(C2=C[C@@H]3C=C(C)CCN3C(=O)C2)cn1",3.57940213383402,null,"Cc1cc2ccnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O",4.44134625104038]
[null,null,"C=CC(C)Cc1cc(-c2cccc(S(=O)(=O)NC3=CC(CC)C(=O)N=C3)c2)ccn1",3.97750181399838,null,"CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21",2.90601764999072]
[null,null,"c1ccc(Nc2ccsc2)cc1",1.81104925371552,null,"Oc1ccc(CCNC=S)cc1",2.36885468357978]
[null,null,"C(=C/Cc1ccccc1)\\CCCc1ccccc1",1.74661286188935,null,"O=P(O)(O)C(O)(COc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O",2.50263065924421]
[null,null,"C/C=C(/CCCc1ccc(O)c2c1ncc1ccccc12)CCN1CCC[C@H](N)C1",3.32154209039495,null,"C=Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCCCO[NH3+])[C@@H](O)[C@H]1O",5.4704140096909]
[null,null,"C=C(c1ccccc1)[C@@H]1c2cccc(C/C=C(\\C)c3ncc(C(C)C)s3)c21",3.60841564614399,null,"[NH3+][C@@H](CC1CCCCC1)P(=O)(O)O",3.75439820554356]
[null,null,"O=C(NCc1ccc(-c2ccc3c(c2)OCCC3)cc1)[C@@H]1CCc2ccccc2N1",2.76102567755556,null,"CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(C[NH+]3CCCCC3)c12",3.51582369850881]
[null,null,"CC(C)C[C@H](Nc1ccccc1F)c1ccc(C2=NCC(c3cccnc3)N2)cc1",3.33782866128902,null,"C[C@H](/N=C/c1cc(NC(=N)N)ccc1O)C(=O)O",3.37153965075742]
[null,null,"NCCCCC(=O)N1C(=O)C(CC/C=C/CCCc2ccccc2)=C2CC=CC[C@@H]21",3.50892511426762,null,"C[N@H+](Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OCO2",3.61559290696078]
[null,null,"CCCCCNC(=N)[C@H]1CCC[C@H]1Cc1ccnc(C(=O)c2ccc(CC)cc2)c1",3.40352135143768,null,"N=C(N)NOCC[C@H]([NH3+])C(=O)O",4.70860641892769]
[null,null,"CCc1ccccc1CNCc1ccc(-c2ccc3cc(O)ccc3c2)cc1",1.9756317472893,null,"CC1=C(O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc2N1CCC(C)C",3.05275329365051]
[null,null,"CC/C=C/c1ccc(CCCCC2=CCN(CC(=O)Nc3ccccc3)CC2)cc1",2.35862368308784,null,"CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1",3.65163257925138]
[null,null,"C=C/C(=C\\C)[C@@H]1N=C(CCc2cc(NC/C=C/C)ncn2)CC[C@H]1C1CCCCC1",4.41292521301316,null,"C=C(O[C@H]1C=CC=C(C(=O)O)C1=O)C(=O)O",3.88108011769626]
[null,null,"c1ccc([C@@H]2CCC(Cc3cccc4c3CCCCC4)C2)nc1",3.07920465409069,null,"Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1F",3.79612562483452]
[null,null,"C/C=C\\[C@H](C)c1ccnc(-c2sc([C@@H](C)C(=O)Nc3ccc(C)cc3)cc2NO)n1",3.94900511070168,null,"COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1",1.92318786016876]
[null,null,"O=C1CC[C@H]2CC(NCc3ccncc3)=NC=C2CCC/C(F)=C\\N1",4.36728561826825,null,"C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)SCC12CCS(=O)(=O)CC2",4.56078577677185]
[null,null,"CCC1=C(NC(=O)c2ccnc3c2ccc2ccccc23)C[C@H](CN)C1",3.18830732961378,null,"COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O",3.09265877893922]
[null,null,"C=CC[C@H](O)CC/N=C/c1ccccc1",2.96634066199519,null,"O=C(O)[C@@H]1C[C@@H]2O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3S[C@@H]2C(=O)N1",5.30059217172183]
[null,null,"CCc1cccc(CCCCc2ccccn2)c1",1.74782181205867,null,"C[NH+]1CCC(C=N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1",4.23962489698182]
[null,null,"C=C/C=C/C(Cc1cc(-c2cnc3c(O)cccc3c2)cnc1CC)C(C)/C=C\\C",4.03770599628668,null,"C[C@H]1CCCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br)C1",2.91034478141618]
[null,null,"C=C/C=C(\\C)NC(=O)C(=O)N[C@@H](C)c1ccc(-c2ccc3c(c2)CC[C@H](C)C3)cc1",3.43344522059178,null,"Nc1cccc2cc3ccccc3cc12",1.73272332859412]
[null,null,"C=C/C=C\\C=C\\[C@H](C[C@@H](C)CO)C(=O)Nc1cccc(N)c1",3.72550991164096,null,"COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1OCCCC(=O)O",2.62649157690556]
[null,null,"C[C@H]1CC=C(c2ccc3c(c2)N[C@H](C)C(=O)O3)[C@H]2NCC(c3ccccc3)=N[C@H]2C1",4.41337944988249,null,"O=C1c2cccc3cccc(c23)C(=O)N1CCc1n[nH]c(=S)n1-c1ccccc1",2.36303415229045]
[null,null,"CC/C=C(\\C)[C@H](C)NC(=O)[C@@H](c1ccccc1CC)[C@H]1CCC(c2ccccc2)O1",3.90115919711295,null,"Cc1cc(=O)n(C2CC[NH2+]CC2)nc1-c1ccccc1",3.34716698902539]
[null,null,"CC(C)c1cccc(C2=CO[C@@H](c3ccccc3)[C@@H]2N)c1",3.19096305004401,null,"CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H]([NH3+])Cc2ccc(Br)cc2)CCc2ccccc21",4.01448477384222]
[null,null,"Cc1cc(CCCCc2ccc(-c3ccccc3)cc2)ccn1",1.76178660555301,null,"COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1",3.38874016296564]
[null,null,"CCc1cccc2nc(-c3ccc4c(c3)CCC[C@@H]4c3ccc(C)c(C)n3)ncc12",3.1278932840289,null,"O=C(Nc1ccc(F)c(F)c1F)N[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3",3.58046936477636]
[null,null,"c1ccncc1",1.37176900982462,null,"N#CC1(c2ccccc2)CCN(C(=S)S)CC1",2.6610579279944]
[null,null,"N[C@H]1C/C(=N\\[C@H]2CC[C@@H]3CCCC[C@H]3C2)C=C[C@@H]1c1ccc(Cl)cc1",4.27291861552765,null,"C[C@@H](O)[C@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO",3.14353313321423]
[null,null,"CNC[C@H](CCC[C@@H]1C=Cc2ccccc2CC1)C(C)C",3.48898997312093,null,"Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1",2.70743021232798]
[null,null,"Cc1ccc([C@H]2C=C(Nc3ccc(Nc4ccsc4)cc3)CC([C@H](C)O)C2)cn1",3.91730018423906,null,"CC1=C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)[NH2+]O1",4.82483960833229]
[null,null,"Cn1c(N)nnc1C/C=C\\CC/C=C/Cc1ccccn1",3.09791020302989,null,"C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O",4.77653894521823]
[null,null,"CCC1=CCC(=O)N1CC(=O)N[C@@H](C)Cc1cc(-c2ccc3ccccc3c2)cs1",3.24038390151085,null,"CC(=O)N[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O",5.59264987601207]
[null,null,"CC[C@@H](CCc1ccc(-c2ccc3ccccc3c2)cc1C)c1ccccc1",2.44046502458765,null,"CC1=CC/C(=N\\S(=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc1c(C)ncn1CC(=O)NC(C)(C)C",3.35485608523002]
[null,null,"CC[C@H]1CCc2cc3c(c(N)c2C1)-c1ccc2c4c(ccc2c1CC3)C(C)CC=C4",3.93144828993623,null,"COc1ccc(OC)c(Sc2ccc3nnc(-c4cnn(C)c4)n3n2)c1",2.65684856638673]
[null,null,"C/C=C(\\CC)CCNc1ncnc2cc(CC3=CCN(/C(C)=C/CC)C=C3)ncc12",3.78393592898148,null,"N=C(N)c1cccc(COc2cc(OCc3cccc(C(=N)N)c3)cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)c2)c1",2.94436545406631]
[null,null,"Nc1ccccc1",1.26336974037023,null,"O=C(O)[C@H]1CC(=O)N(c2ccccc2O)C1",2.44954979801594]
[null,null,"c1ccc2c(CCCCCc3ccncc3)cccc2c1",1.75692054350909,null,"[NH3+][C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O",3.43662331621902]
[null,null,"c1ccccc1",1,null,"Cc1cc(S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO)ccc1F",2.86469118492405]
[null,null,"C=C/C=C/CC[C@@H](CO)NC(=O)/C=C/C(C=C)c1cccc(C(=O)NCCCC)c1",3.79594412169069,null,"C[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1",3.79008110565535]
[null,null,"c1ccccc1",1,null,"CN([NH2+]O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O",4.78429228004193]
[null,null,"C/C(=C\\c1ccnc(N2CCC[C@@H]3CCCC[C@@H]32)c1)c1cnc2cc(C)ccc2c1",3.37349751829408,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCP(=O)(O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1",4.2817039237435]
[null,null,"c1ccccc1",1,null,"NS(=O)(=O)c1ccc(CCO)cc1",1.71005513462421]
[null,null,"C=C(C)c1cccc(OCc2ccccc2)c1",1.62096611088294,null,"CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(Oc4ccc(F)cc4)c(=O)n(C)c3n2)cc1",3.16791067817394]
[null,null,"CC/C=C/C=C/CCc1cccc(-c2ccncc2)c1",2.3499170991724,null,"CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23",2.28193594702952]
[null,null,"c1ccccc1",1,null,"C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12",4.68899807359472]
[null,null,"O=C(Nc1ccccc1)c1ccccc1",1.05744955237034,null,"O=C(O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C3CC3)ccc21",2.14101931712562]
[null,null,"CC(=O)NC1=C[C@H]2C=CC=CC2=C2N=CC(C/C=C/c3cccc(CC(C)C)c3)=C12",4.02948747932839,null,"N#Cc1nnc2ccccc2c1NCCC(c1ccccc1)c1ccccc1",2.27281718321688]
[null,null,"O=C(CCc1ccccc1)N[C@H]1CC=CCC1",2.4299133450676,null,"COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)C=C4)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1",3.66486537886931]
[null,null,"c1ccccc1",1,null,"CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N",2.50932694080573]
[null,null,"C=Cc1ccc(/C(=C/C=C/C)CCCCC2=CC(OCCCC)=NCC2C)cc1O",4.00516334800144,null,"C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21",3.04673112263624]
[null,null,"C=C/C=C/C(CCC/C=C/c1cccc(CN)c1)c1ncc(-c2ccncc2)cn1",3.4932190616995,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.39932022111195]
[null,null,"C=CCc1cc(N2C=CS/C2=C\\C#N)cc(F)c1F",3.63839495223279,null,"O=C(O)c1nc(-c2ccc3cccc(/N=N/c4nc5ccccc5s4)c3c2)sc1CCCCc1ccccc1",2.82347457868094]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"C[C@@H](Oc1cc(-c2cc(-c3cc(C[NH+](C)C)cs3)cnc2N)ccc1C(N)=O)c1ccccc1C(F)(F)F",3.84492299385013]
[null,null,"CC(=O)CCCc1cccc(-c2ccccc2)c1",1.5731432366428,null,"O=C(O)CCC1CCCCC1",1.73156857451062]
[null,null,"C1=C[C@@H](c2cccc(Cc3ccncc3)c2)CCC1",2.80741517233861,null,"COc1ccccc1-c1cc(Cl)nc(N)n1",1.96698539842525]
[null,null,"COc1c(C(C)=O)cc2ccc3cccc4c3c2c1CC4",2.46523823581678,null,"Oc1ccc(Cl)cc1-c1ccno1",2.36608964605872]
[null,null,"OCCCc1nc(Cc2ccccc2)cs1",1.9887707339408,null,"NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1",2.00438373817456]
[null,null,"C/C(=C\\C=N)c1cccc(-c2ccccc2)c1",2.22432780633035,null,"[NH3+]CCCC(O)(P(=O)(O)O)P(=O)(O)O",4.12360818750209]
[null,null,"CC1=CC(=O)Cc2c1ccc(OC(N)=O)c2C",2.8282348092653,null,"O=C1/C(=N\\O)c2c(-c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2",2.73156209639866]
[null,null,"CCCCC1Cc2c(cc(C/C=C/C=N)cc2-c2ccccc2)O[C@H]1C",3.68455799599857,null,"CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.86950750630327]
[null,null,"c1ccccc1",1,null,"N=C1NC(c2ccccc2)(c2ccccc2)C2=NCCCN12",2.9194745997903]
[null,null,"Oc1cccc([C@H]2CC[C@H](O)CC2)c1",2.00326173953829,null,"CC(C)(C)COc1ccc2c(c1)[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",4.0938903121654]
[null,null,"C/N=C/c1cc(CCN)sc1Cc1ccccc1",2.81053672776706,null,"Cc1ccc(C(=O)Nc2ccon2)cc1-c1cnc2c(c1)[nH]c(=O)n2C(C)(C)C",2.79699996425626]
[null,null,"C=C1C=NC=CN1c1ccc(-c2ccc(O)cc2)cc1",2.74201367337552,null,"O=P(O)(O)OCCNS(=O)(=O)c1ccc2ccccc2c1",2.1591802252067]
[null,null,"C1=NCC(c2cc(-c3ccccc3)cs2)=N1",2.88745712919448,null,"COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1",1.74095593186799]
[null,null,"c1ccc(Cc2ccncn2)cc1",1.79801371450586,null,"CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccc(F)c1",3.41866857665163]
[null,null,"CC(c1ccncc1)c1ccncn1",2.83056039207116,null,"CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CC[NH2+]CC3)C2)c1",4.1031811154904]
[null,null,"CN(Cc1ccccc1)c1cc(C(=O)O)cc(C(F)(F)F)c1",2.00666335718675,null,"CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O",2.62653325809437]
[null,null,"CC1=C(C)CC(c2cc3[nH]cnc(=O)c3s2)=CC1",3.36989596897833,null,"CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1",2.97206563938198]
[null,null,"N=C/C=C\\C/C=C\\C=C\\C=C\\c1ccccc1",3.03122688953286,null,"Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1",2.09030566487906]
[null,null,"C/C(=C\\c1ccc(F)c(Cl)c1O)c1ccn(C)c1",2.9562264150029,null,"COc1cccc(C(O)c2sc(Nc3ccccc3)nc2N)c1",2.69764494179528]
[null,null,"CC(c1ccccc1)c1cccc(CC(N)=O)c1",2.2518470036986,null,"O=C(O)c1cccc(-c2ccccc2O)c1",1.5861915522714]
[null,null,"Cc1ncnc2ccc3c(c12)CC/C3=C/[C@H]1CCC=C2OCC[C@H]21",4.24671597141334,null,"C[NH+](C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1",2.82082755888386]
[null,null,"NC(=O)Oc1ccc(C(=O)Nc2ccccc2)cc1Cl",1.6942465646222,null,"CCC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1",3.73672187206815]
[null,null,"CO[C@@H]1C(O)=CCc2c1ccc1ncccc21",3.37973762764217,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O",4.6422482419887]
[null,null,"Cc1ccc2c(c1)[C@@H]1C[C@H](C)CC[C@H]1c1cc(C/C=C\\N)ccc1-2",3.6135044976682,null,"NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(O)cc2)cc1",1.70436510584331]
[null,null,"N#Cc1cnc(C/C=C\\CC2=CCCC=C2)c(C/C=C\\C=N)c1",3.94980613347899,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cnnn21",4.50202812206023]
[null,null,"CC1=CC(C)N=CN=C1",4.59190892429876,null,"Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1",2.49249334347923]
[null,null,"CC(/C=C(/N)C1CC=CCC1)c1cccc(O)c1",3.68004123569425,null,"NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21",3.47533527834693]
[null,null,"Cc1nccc2c(-c3cccnc3)cncc12",2.26877458184055,null,"Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2COC2)C(C)(C)C)cc1",3.75470311144188]
[null,null,"CC1NC[C@@H](c2ccccc2)c2ccccc21",2.84678124222162,null,"O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1",1.89603884589636]
[null,null,"NCCCCc1cncc(Cl)c1-c1ccccc1",2.11160950883215,null,"Cc1ccc(C(=O)NC2C=C2)cc1-c1ccc(C(=O)NCC2C=C2)cc1",2.59854181823078]
[null,null,"O=C(O)CCc1cccc(CC/C=C/c2ccccn2)c1",2.17479166582939,null,"N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC(N)=O",4.01455474681749]
[null,null,"C=C/C=C\\c1cc(NC(C)=N)ccc1/C=C/C=C/CC/C=C/C=C",3.59394388996286,null,"O=C(Nc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1",2.28665888500532]
[null,null,"Cc1cc2c(ccc3c(O)cc(CCCc4cccnc4)cc32)oc1=O",2.41776979715596,null,"N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1",3.54782497994953]
[null,null,"C=C/C=C/[C@H](c1ccncc1)c1cccc(Cc2ccccc2)c1",2.90896729419431,null,"N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2",4.23444226428288]
[null,null,"CCc1cc2[nH]c(=O)ccc2c2cc(O)ccc12",2.23284981513218,null,"Cc1cc(C(F)(F)F)nc(N)n1",2.38451476240039]
[null,null,"CC1=C(N)N=CN2CC3=C(N=C12)[S@@](=O)Nc1ccccc13",4.45824899904383,null,"Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(C)c3)ncn2)c1",2.07180312158574]
[null,null,"CC/C=C/c1ccccc1C(O)c1cccc(-c2cnccn2)c1",2.89096202875553,null,"N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2",2.84538746177167]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"O=C(O)[C@@H](Cl)Cc1ccccc1",2.25220547148803]
[null,null,"CC/C=C/Cc1cncc(-c2ccc(O)cc2)c1",2.280663059128,null,"COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC",1.76834621945423]
[null,null,"C=C/N=C/C(=C\\N)c1ccc(C(=O)N[C@H](CCC(C)C)c2ccncc2)cc1",3.42627789893158,null,"C=CC[N@H+](C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1",3.21989436742271]
[null,null,"CCCCc1cccc(/C=C/CCC/C=C/CCCN)c1",2.3952655624246,null,"N=C(N)c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1",2.3879296365692]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"COc1cccc(CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O)c1",3.18315152875671]
[null,null,"COc1ccc(C(=O)O)cc1CN1C=CNC2=NCC(F)=CC21",3.88343384981035,null,"COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)N=O)C(C)C)cc1",2.97200408473243]
[null,null,"C1=CC2=CC=C3C=CC=CN3C2C=C1",4.30128365661149,null,"COC(=O)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1",2.40084440870071]
[null,null,"Oc1ccc(-c2ccccc2)cc1Cl",1.4569963549229,null,"Cc1ccc(=S)n(O)c1",2.93207608414863]
[null,null,"O=C(O)c1cccc2c1cc1c3c(cc(O)cc32)CCN1",2.6051928512014,null,"C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1",3.11977689635899]
[null,null,"C/C=C/C1=C(C)C[C@H](c2ccc3c(c2C)CCC(O)=C3O)CC1",3.82660630543165,null,"CNS(=O)(=O)c1ccc(N/C=C2\\C(=O)Nc3ccccc32)cc1",2.17813196232294]
[null,null,"COc1ccc2c3c1Oc1ccccc1C[C@@]3(C)CC[C@H]2O",3.50353520438101,null,"C[C@@H]1[NH2+][C@@H](c2cn(-c3ccccc3)nn2)[C@H](O)[C@@H]1O",4.45550997516926]
[null,null,"CC(=O)Oc1cccc2c(-c3ccccc3)cnc(/C=C3\\CCCC(=O)O3)c12",2.83797506603018,null,"COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N",3.22201298742202]
[null,null,"CCC/C=C/C(C)=C/C=C/[C@@H]1SCNC1=O",4.2635561616523,null,"[NH3+]C[C@]1(c2ccccc2)CC[C@H](OC/C=C/c2ccccc2)CC1",2.80085945621103]
[null,null,"ClC1=NC2=C3CC=CC4=C3C(=CC3=Nc5cncn5S1=C32)CC4",5.35522474434568,null,"CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@](=N)(=O)C(F)(F)F)cc1",3.96332114548257]
[null,null,"C=C1C(=O)N=Cc2cc3c4c(cc(F)cc4c21)[C@@H]1CCC[C@H]1CC3",4.00365554463864,null,"CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1",2.64284472432788]
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[null,null,"N#CCCc1cccc(-c2ccccc2)c1",1.67171443279514,null,"Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21",2.47853279944002]
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[null,null,"CC/C=C/[C@@H]1Cc2c(C(=O)O)cc(OC)c(Cl)c2OC1=O",3.54939851321387,null,"N=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12",4.92429458310483]
[null,null,"O=C1CCOc2c(ccc3cc(C4CCCC4)ccc23)O1",2.50288034499792,null,"O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccncc2)nc1NC1CCCC1",2.59677982414514]
[null,null,"CCc1ccc(O)c(OCCC(C)C)c1",1.83450084863506,null,"OC1(c2ccc(Br)cc2)CC[NH2+]CC1",3.65980173953829]
[null,null,"C=CCC1=CC(c2ccccc2)=NC(=O)C1",2.91763810745535,null,"O=C(O)c1ccc(-c2ccc(C(=S)NCc3ccc(-c4ccnn4-c4ccc(Cl)c(Cl)c4)cc3)c(Cl)c2)o1",2.73693596688682]
[null,null,"C1=CCC2=CC=NN(/C=C/C=C/c3ccccc3)C2=C1",3.50568579539143,null,"N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1",2.51003636647376]
[null,null,"NC(=O)Cc1ccc(Cc2cccc(/C=C3\\CCC(F)=CN3)c2)cc1",2.86735700540741,null,"CC(C)[C@H]([NH3+])C(=O)N1CCCC1",3.42689126694258]
[null,null,"Oc1cccc(-c2cccc3ccccc23)c1",1.54259919722517,null,"CNC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2",3.15820626636178]
[null,null,"CC(C)(C1=CCOC=C1)c1cccc(-c2ccc3cc(O)cnc3c2)c1",3.02765964330981,null,"CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(C)c2ccc(/C=C/C(=O)O)cc2)cc1",3.03854327485375]
[null,null,"c1ccc(Cc2cccc3sccc23)cc1",1.7115090522714,null,"Cc1cccc2sc3nncn3c12",2.733657563774]
[null,null,"ON/C=C/C=C/c1ccccn1",3.02274639657267,null,"Cc1ncccc1N[C@@H]1CCCS(=O)(=O)C1",2.89203308472922]
[null,null,"C1=CCC=C(Cc2ccncc2)C=C1",2.85940915712071,null,"CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C",2.50291798878214]
[null,null,"C/C=C(\\C)C1C=C/C(=C/C2=CC=NC=CC2)CC(=S)N1",5.05492574890189,null,"COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](C[NH3+])CC3)c2)cc1",3.17536121588561]
[null,null,"COC(=O)CCc1cc(-c2ccccc2/C=C/c2cccnc2)ccn1",2.32855317367418,null,"O=C(O)[C@@H]1CCCCCC[C@@H]1NS(=O)(=O)N1CCCC1",2.98099412610217]
[null,null,"CC1CCN(CCCCc2ccc3ccc(C/C=C\\CCO)cc3c2)CC1",2.41709382941348,null,"CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N",3.0701961667752]
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[null,null,"Cc1cccc(-c2ccccc2)c1",1.15925513462421,null,"C[C@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21",4.45088935241219]
[null,null,"O=C(O)[C@H]1C(O)=CC=C2C(Cc3ccccc3Cl)=CC=C21",3.65373704337238,null,"O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1",4.41066205449267]
[null,null,"c1ccc(CCc2cccc(-c3ccncc3)c2)cc1",1.60276502616066,null,"C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1",3.14334855773853]
[null,null,"Nc1cncc(Cc2ccc(O)c(Cl)c2)n1",2.47610847534833,null,"COc1cc(OC)c(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1NC(C)=O",2.71271988514823]
[null,null,"CC1=C(C)C2=C(OC1)C(O)c1cc3c(cc1=C2)N(C)C=CC=3",4.65947134125748,null,"O=c1c(O)cccc2cc(O)c(O)c(O)c12",2.5590311229333]
[null,null,"O=C1Cc2c3ccc(O)cc3cc3cccc(c23)N1",2.5130780344336,null,"[NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OCC[C@@H](O)[C@H]2O1)C(=O)O",5.00539049382947]
[null,null,"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",1,null,"CC/C=C(\\OC1C=CC=C(C(=O)O)C1=O)C(=O)O",3.89379349691127]
[null,null,"Cc1cc(-c2ccccc2)cs1",1.74943430866058,null,"COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCC(=O)[C@@H]3CCCC[C@H]32)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC",4.84151314021171]
[null,null,"N=Cc1cc(N2CCCC2)ccc1/C=C/Cc1ccccc1",2.48743625659504,null,"Cn1nc(-c2ccccc2)cc1N",1.9143233258924]
[null,null,"C/C=C\\CC(/C=C/C=C1/C=NCCC1)CN",4.54440104459545,null,"CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1",2.49625849660666]
[null,null,"N=Cc1ccc2ccccc2c1",2.04128749547377,null,"CCCC[N@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1",3.84461864305323]
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[null,null,"CNC(=O)CCc1ncnc2c1=CC1=CC=CC3=CC=CC=2C31",4.17837946846265,null,"O=C(O)c1ccc(C2=C(O)C(O)c3cc(Cl)cc(Cl)c3O2)cc1",3.12859229444264]
[null,null,"CC(C)CCc1cccc(-c2ccc(CC=N)cc2)c1",2.2091498034886,null,"O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl",2.03827775374306]
[null,null,"C=CC/C=C/C(=C/C=C(C)C)C[C@@H](C/C=C/C[C@@H](C=C)C(C)C)c1cccc(O)c1",4.39967158097839,null,"CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1",3.78653365414571]
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[null,null,"C=CC[C@@H]1[C@@H](Cc2ccccc2)CC(/C=C/C(C)C=C)[C@H](O)[C@H]1OC(=O)C(C)C=C",4.94461123437485,null,"O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1",2.94903452103356]
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[null,null,"CCNC(=O)[C@H](NC(=O)NC)/C(=C/c1cccc(-c2ccccc2)c1)C[C@@H](C)CC",3.3937265392731,null,"N#Cc1ccc(-c2cnc3ccc(N4CCOC[C@H]4c4cccc(F)c4)nn23)cc1",3.0839204603009]
[null,null,"C=CCOC(=O)C[C@H](O)[C@H](C)OC(=O)CCC(=O)O[C@@H]1C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",4.3787938461975,null,"Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc(O)cc1O",2.4675782891483]
[null,null,"C/C=C/C=C/[C@@H](Cc1cccc(C)c1)OC(=O)CC[C@H]1OC(=O)[C@@H](OC(C)=O)[C@@H]1O",4.19365159203199,null,"CC[C@H]1[C@H](CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2N1Cc1ccccc1",3.51038368213025]
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[null,null,"c1ccc(CCCNc2ccncc2)cc1",1.64751962919448,null,"Oc1c2ccccc2nc2nnnn12",2.51056801533566]
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[null,null,"CCCC(=O)O[C@@H]1[C@@H](O)[C@H](OC)[C@@H](OC)[C@H](Oc2ccccc2)[C@H]1O[C@H](CC)OC",4.25530131778542,null,"O=C(O)C[C@@H](O)CCc1ccc(-c2ccccc2)cc1",2.11925206469136]
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[null,null,"C=C[C@@H](C)c1cc(OC2=CCCC(C(=O)NCc3cccnc3)=C2)ccc1C(=O)O",3.40732226202859,null,"COc1cc2c(cc1OC)C(O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2",4.12579082042834]
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[null,null,"O=C(CC[C@@H](/C=C/C(C(=O)O)c1ccncn1)C(=O)O)Nc1ccccc1",3.47942259792759,null,"C[C@@H]1Oc2ccc(C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O",4.13732907292165]
[null,null,"O=C(OC[C@H](OP(=O)(O)O)C(=O)OCP(=O)(O)O)[C@H](O)CC1=NC[C@@H](O)CC1",4.74254445573215,null,"CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O",2.98864865624107]
[null,null,"O=C(OCc1ccccc1)/C(=C/C=C\\C=C\\c1ccccc1)CCc1ccccc1",2.3316009125999,null,"CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1",3.39643808216824]
[null,null,"CCCCCCC(CCCCCCCc1ccccc1)c1ccccc1",2.28466163131209,null,"COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1",2.90657505226072]
[null,null,"CNC1=N[C@H](C)c2cccc(OC(=O)C3=C[C@@H]4CC[C@@H](C)C[C@@]4(C=O)CCC3)c2C1",4.7793718667962,null,"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](CCCCCCN1C(=O)c3ccccc3S1(=O)=O)C2",5.26966214896162]
[null,null,"COC[C@H]1C[C@H]2OC(=O)[C@@H]([C@@H](O)CO)O[C@@H]2[C@@H]([C@H](CO)OC(=O)c2ccccc2)O1",4.50864313560615,null,"COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC",2.24146213983774]
[null,null,"C[C@@H]1CCC[C@H]2CO[C@H]3[C@@H]2[C@@H]2O[C@@H]4[C@H](CC[C@H](O)[C@H]4OC1=O)[C@H](O)[C@H]2O[C@@H]3CO",6.32298108809828,null,"[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)(O)O",3.46960271331638]
[null,null,"CC(=O)OCC1=C(O)[C@H](O[C@@H]2CC[C@@H](CO)OC2=O)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O1",5.03687116588307,null,"COCC(O)(O)CCCCC[NH2+]CCC[NH3+]",4.78288413968399]
[null,null,"C=C[C@@H](C)c1ccc(C(=O)Nc2cccc3cc4cc(C)nc(N)c4cc23)cc1",2.92802409000156,null,"O=C(NCc1c(F)cccc1Cl)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O",4.18460999662415]
[null,null,"CC[C@@H](CO)O[C@@H](C)O[C@@H](COP(=O)(O)O)[C@H]1CO[C@H](CC)[C@H](COCCOC)O1",4.92020978045023,null,"Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1",2.15921513959937]
[null,null,"Cc1nc2cc3c(cccc13)[C@@H](C)C/C=N/C(=O)[C@H](CCCN)C/C=C/CC2",5.29685101326724,null,"[NH3+]Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(=O)O)nc3ccccc23)c1",3.42533720827592]
[null,null,"O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H](CO)COP(=O)(O)O",4.16840591433942,null,"CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1",3.19372928196681]
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[null,null,"O=C(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](OCCCO)O[C@H]1COP(=O)(O)O)[C@H](O)CO",4.52116362660408,null,"[NH3+][C@H]1CC[C@H](O)CC1",3.97786986877645]
[null,null,"CCO[C@H](CC(=O)O)O[C@@H](CO[C@@H](C)CC)[C@H](OCO)[C@@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O",5.05399923811571,null,"CCS(=O)(=O)c1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1",3.07992333288908]
[null,null,"O=C(O)CCCC(=O)O/C=C1\\O[C@H](CO)[C@@H](O)[C@H](O)C1O",4.14978505500731,null,"C/C=C(\\OC1=CCC[C@@H](C(=O)O)[C@@H]1O)C(=O)O",4.13278524222162]
[null,null,"CC/C=C/c1cc(O)c(O)cc1OC[C@H](CCOc1ccccc1)OC(=O)CCC",3.03707936610098,null,"O=C(O)Cc1nc2ccccc2s1",1.89160814917722]
[null,null,"Oc1cc(Cc2ccccc2)cc(-c2cccc(-c3ccccc3)c2)c1",1.79352219675636,null,"Cc1cc(NCc2c(C)cccc2C)c2cccc(C(N)=O)c2n1",2.2260135158155]
[null,null,"C=C/C=C/c1cc(C)nc2c1OC(=O)CC2",3.34033616765602,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O",3.9608022581976]
[null,null,"CCc1cc(C(N)=O)cc2c1CC[C@](C)(c1ccccc1)[C@H]2C",3.26243915450875,null,"CC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C",3.65918944070734]
[null,null,"C[C@@H]1CCCc2c1cc1cccc3c1c2CC(=O)O3",3.36704208437394,null,"C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H]([NH3+])C(=O)n1cccc1",3.75936661138319]
[null,null,"C=Cc1cccc2c(C)cc(Cc3ccc(O)cc3)cc12",2.1817751588937,null,"Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1",2.382160222372]
[null,null,"Oc1cc2ccccc2c2c1CC[C@H](Cc1ccccc1)C2",2.56783447544339,null,"Nc1nc2c(CSc3ccccc3)cc(C[NH3+])cc2c(=O)[nH]1",2.99692555498895]
[null,null,"Cc1ccc(-c2cc(=O)oc3cnc([C@@H](C)C4=CS(=O)(=O)N=C4)cc23)cc1",3.68952093559138,null,"Cc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1",3.54593626771774]
[null,null,"c1ccc(CCCCc2ncccc2-c2cc3ccccc3s2)cc1",2.11477554386894,null,"CC(=O)c1ccccc1Sc1ccccc1C(=O)O",1.89759901609345]
[null,null,"c1ccc(-c2ccnc(-c3cccnc3)c2-c2ccncc2)cc1",2.07338088091309,null,"Cc1c(Sc2cccc(C(=O)O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc21",3.53202607976609]
[null,null,"CCC/C=C/C(=C\\C=N)c1cccc2ccccc12",2.76873090156647,null,"N=C(N)c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1",2.39469759696411]
[null,null,"Oc1cccc2ccc(-c3ccccc3)cc12",1.5437124279944,null,"C[N@H+]1CC2=C(C(=O)N1)[C@@H](c1ccc(C#N)cc1)NC(=O)N2c1cccc(C(F)(F)F)c1",4.08940254287434]
[null,null,"Cc1nc(=O)c2ccccc2o1",2.05585830348928,null,"CC/N=C1/OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12",4.73383374868811]
[null,null,"C/C=C/CCCCC(=O)c1ccc(C(C)O)cc1",2.56394034306512,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1",3.84899467039193]
[null,null,"Oc1cccc2cc(-c3ccccc3)cc(O)c12",1.84283968634694,null,"c1ccc(-c2ccncn2)cc1",1.60749540756168]
[null,null,"CCc1c2c3c(c(C)c4c(c3c3ccccc13)C(=O)N=CC4)CS2(=O)=O",3.48722590674501,null,"COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4[nH]c(C)cc(=O)n4n3)c2)CC1",3.60582938636657]
[null,null,"CCCC1=C2C[C@H](C(F)(F)F)CNC=C2C[C@H]([C@H](CC)c2ccccc2)S1(=O)=O",4.57140740951378,null,"CN(Cc1ccccc1)C(=S)S",2.03699470826098]
[null,null,"CC1=CCc2cc3c4c(cc(C=O)c3cc2C1)CCc1ccccc1C4",2.97834406436244,null,"O=C(O)COc1nc(Cl)c(Cl)cc1Cl",2.38419160440315]
[null,null,"CC1=Cc2c3c4c(c5cc6ccccc6c(c25)C=C1)C=C(C)CC4CNC3=O",3.91253112840253,null,"O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1[NH2+]CCC[C@H]1O",4.25377565287162]
[null,null,"C/C=C\\c1cc2c3cc(c4nc(C)cc-4c2cc1CC)/C=C\\CCc1ccccc1-3",4.1241312017044,null,"[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O",3.01332148345994]
[null,null,"CCc1ccc(O)c2c(=O)n(C(C)C)ccc12",2.46678999321179,null,"CCOC(=O)[C@H](C)N(C(=O)c1cccs1)c1c(C)cccc1Cl",2.86788679993714]
[null,null,"Oc1ccccc1-c1ccccc1",1.31489319130437,null,"O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1",4.88764344752709]
[null,null,"COc1ccc(NC2=NCCc3ccccc32)cc1",2.11501927319484,null,"COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC",3.06166127752451]
[null,null,"NC1=CC=C(c2cc(O)c(CO)c(Cc3ccc(O)c(F)c3)c2)CC=N1",3.285409679137,null,"CCOC(=O)c1nnn2c1nc(S[C@H](C(C)=O)C(=O)OCC)c1ccccc12",3.27729404753468]
[null,null,"c1ccc2c(c1)cnc1ccccc12",1.52258608019763,null,"O=C(c1csc(-c2ccsc2)n1)n1ccc2ccccc21",2.43220242936517]
[null,null,"CC/C=C/[C@@H]1c2c(O)cccc2CC[C@H]1CC",3.59764697299085,null,"CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1",2.44355551981182]
[null,null,"Cc1ccc2c(c1C)C(=O)C(=O)OC2Cc1ccccc1",2.83794043320289,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1F",4.82941584822865]
[null,null,"C/C=C(\\CC)[C@H](C)c1cc([C@H]2CC[C@H](/C=C/CCC)CC2)cc(CNC(C)=O)c1O",3.67845254387997,null,"Cc1ccc([C@@H](CC(=O)N(C)O)CP(=O)(O)O)cc1",3.25609109136695]
[null,null,"O=c1[nH]c2ccccc2c2ccccc12",1.55615969223049,null,"Nc1nc(N)nc(NC2CC2)n1",2.34914575721203]
[null,null,"C/N=C/Cc1cccc(Cc2ccccc2)c1",2.11664135107132,null,"Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O",2.27876780799186]
[null,null,"c1ccc(CCCc2ncnc3ccccc23)cc1",1.82008457105488,null,"Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C",3.45393320835595]
[null,null,"CCc1cccc(C(=O)O)c1O",1.82235309986937,null,"NS(=O)(=O)c1ccco1",2.6098818533794]
[null,null,"CC(C)c1cccc(C(=O)O)c1",1.51699781140783,null,"Nc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O",4.40684716798156]
[null,null,"CC1C2CCCC[C@H]2c2cc(F)c(CO)cc2[C@@H]1CCc1ccccc1",3.66473318777507,null,"CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1",2.92913881214749]
[null,null,"OCc1c(O)cccc1Cc1ccccc1",1.80778158571622,null,"CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C",4.38839061342366]
[null,null,"Oc1cc(O)c2c(O)cccc2c1",2.14339359616267,null,"CNC(=O)c1cccc(-c2ccc3c(c2)N(C(=O)c2ccco2)C[C@H](C)N3C(C)=O)c1",2.9802529283679]
[null,null,"Cc1cnc(C(C)c2ccccc2)cc1C(=O)O",2.51845295844973,null,"O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H](c3ccccc3)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1",3.43456397484797]
[null,null,"C=CCc1ccncn1",2.69189368769892,null,"O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1",3.25388723849879]
[null,null,"O=C1N=Cc2cccc3cccc1c23",2.49933574516681,null,"CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl",3.53859829357432]
[null,null,"Cc1ccc2c3c(cncc13)OC(=O)C2",2.89846263579855,null,"COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1",2.27435452344703]
[null,null,"Cc1c(O)cc(-c2ccccc2)cc1C(=O)O",1.77845676187328,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@H](C(=O)O)C[C@@H]1NC(=N)N",4.62659628991665]
[null,null,"CC1=C(c2ccccc2)CC(O)=c2ccccc2=C1O",2.70251498567483,null,"O=C(NCc1cccnc1)Nc1ccccc1Cl",1.65363731948303]
[null,null,"Cc1ncc2c(C)ccc3c2c1CC=C3",2.91464653561966,null,"O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1",4.27741488496886]
[null,null,"C=CCCC1=C(C(C)C)C(c2ccccc2)=C2C=NC=C3C=CC=C1C32",4.00494425269071,null,"COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1",2.33351375794872]
[null,null,"Oc1ccc2cnccc2c1C1CCCCC1",2.19478073568671,null,"[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O",3.81872835515619]
[null,null,"C/C=C\\Cc1cc2cncc3ccc4cccc1c4c32",2.58006833776431,null,"N=CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(F)cc3)CC2)CC1",3.88076560778578]
[null,null,"Cc1cc(O)c2c(F)c(F)ccc2c1",2.14269597030752,null,"C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(=O)O",4.63047366840842]
[null,null,"CCc1ccc(C)c2cc3c(cc12)C(=O)N=CC3",2.84957651196476,null,"C[C@H](OP(=O)(O)O)C(=O)O",3.1840416683641]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"N=C(N):NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N",3.11215608727567]
[null,null,"CCCc1cc2c(c3cccc(CC)c13)CC(C)=CC2=N",2.99024648875029,null,"CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O",2.6064410941291]
[null,null,"Cc1ccc(Cc2ccccc2)cc1CC1CCCC1",1.81687772498726,null,"CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@@](=O)C3CC[NH+](C(C)(C)C)CC3)ccc1OCC2",4.51896204795776]
[null,null,"C[C@]12C=Cc3ccc(-c4ccccc4)cc3C1=CC(=O)OC2",3.22362113964457,null,"O=C(O)C[C@@](O)(CF)CCO[P@@](=O)(O)OP(=O)(O)O",4.07284087313635]
[null,null,"C=C/C=C/C(CC)c1cc2c(C)c(O)cc(OC(C)=O)c2cc1C",3.57569374473186,null,"O=C(NC/C=C/[C@H]1O[C@@H](n2ccc(=O)cc2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O",4.34825999919887]
[null,null,"C=CC/C=C1/CC(/C=C/c2ccccc2)C(CC(C)C)=Cc2ccccc21",3.56839708009465,null,"C[C@@H](CN(O)C=O)NC(=O)OC(C)(C)C",3.11674590632246]
[null,null,"Cc1cc2c3c4c(cc(C=O)c3c1)SC[C@H]4CC[C@@H]2C",4.03729664200732,null,"CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1",3.50765868164719]
[null,null,"CCC[C@H](C)C1=C(C(=O)O)c2cccc(C)c2CC1",3.12533781326044,null,"O=c1nc(N2CCC3(CC2)CNc2cccc(Cl)c23)[nH]c2c1CCCC2",3.40308539439111]
[null,null,"COC1=CC(c2ccccc2C=O)C=NC1=O",3.55078407583683,null,"N=C1N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1",5.06470899545841]
[null,null,"Oc1cc(-c2ccccc2)c2ccccc2c1",1.5788844279944,null,"Cc1cc(S(=O)(=O)N(Cc2cccc(N)c2)[C@H](C)C(=O)NO)ccc1F",2.87697959335005]
[null,null,"COc1ccc2c3c1c(=O)[nH]c1c(C)ccc(c13)[C@H](C)C2(C)C",3.35241207466242,null,"N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@H]3[C@@H]3CCC[N@@H+]32)cc1",4.69124081951821]
[null,null,"C=C/C=C(\\C)C1=NC(=O)C(C(C)=O)=CC1",3.77855927265007,null,"O=C(O)/C=C\\C(=O)O",2.11064679185338]
[null,null,"COc1cc(C(c2ccccc2)c2ccccc2)ccc1O",1.77060316487906,null,"C[C@@H]1C[N@H+](Cc2ncccn2)C[C@H]1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1",4.84475848417442]
[null,null,"Fc1c(Cl)c2cccc3c2c2c1=CN=C1C=CC=C(C=3)[C@@H]12",4.42192096625695,null,"CSc1nsc(SC)c1CO",3.49659572091261]
[null,null,"Cc1ccccc1C(C)c1cc(C)c2cncc(C)c2c1",2.7887771998261,null,"CNC(=O)N:C(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O",5.2559138686553]
[null,null,"Cc1cc([C@@H]2C[C@H](C)[C@H]3[C@H](CCc4ccccc4)[C@H]32)cc2c1CCCC2",3.92497454060214,null,"OC[C@H]1O[C@H](O[C@@H]2C=CO[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",4.55053891690281]
[null,null,"C=CCCC1COCc2c(Cl)cccc21",3.21970917720091,null,"CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O",6.20498481265489]
[null,null,"C=CCCNC(=O)Cc1cc(C(=O)O)cc(CC)c1-c1ccccc1",2.30540332408873,null,"Cn1c(=O)cc(CP(=O)(O)O)c2ccccc21",2.41583915709139]
[null,null,"O=C1C=CCc2ccccc21",2.26490706706646,null,"NC(=O)c1cnn(-c2ccccc2)c1N",1.92563201990281]
[null,null,"Oc1cscc1-c1ccccn1",2.53733584712212,null,"Cc1cc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)ccc1F",2.98938674339573]
[null,null,"CCCC1CCCc2c1cc(C/C=C/c1ccccc1)c1cnccc21",3.08739150144196,null,"CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1",4.751052150347]
[null,null,"CC[C@@H]1C2C(=O)CO[C@H]2c2c(O)cc(C)cc2[C@H]1O",4.24315326905486,null,"CN1C(=N)N[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)C1=O",3.51841952377337]
[null,null,"Cc1cc(Cc2ccccc2)cc(C(=O)O)c1C",1.75029881060729,null,"NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1",3.11538368079099]
[null,null,"CC/C=C/CCc1ccc2c(c1C(=O)O)CCC[C@@H](C/C=C/c1ccccc1)[C@H]2C",3.56211777362015,null,"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",2.42711624662186]
[null,null,"C1=Cc2c(Cc3cnsc3)cc3ccccc3c2CC1",3.01703887231451,null,"COc1ccc(Cc2ccc(NC(N)=O)cc2)c(F)c1-c1cccc([N+](=O)[O-])c1",2.22672645998276]
[null,null,"c1ccc2c(c1)cnc1ccccc12",1.52258608019763,null,"C[C@H](NC(=O)c1cccc(CNC2NCCN2)c1)c1cccc(Cl)c1",2.86185238401907]
[null,null,"c1ccc2c(c1)ccc1ccncc12",1.69693553074708,null,"O=C(O)c1cccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)n1",2.88119608566749]
[null,null,"NC(=O)c1ncc2c3c1=Cc1c4c(ccc1=C1NNC[C@@H](CC2O)C=31)=CN=CC4",5.06943281267152,null,"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C)C2",5.37481823581678]
[null,null,"C(=C/c1cncc2ccccc12)\\c1ccccc1",1.90497440035088,null,"O=c1[nH]/c(=N/O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",4.37428026019177]
[null,null,"C[C@H](/C=C/Cc1cccnc1)c1ccc(/C=C/c2ccncc2)c(C=O)c1",3.3098459753085,null,"C[NH+](C)CC(=O)NC1CCC2[NH2+]C(O)C3CCCCC3C2C1",5.61634595353404]
[null,null,"Cc1ccc2c3ccccc3c3cncc4ccc1c2c43",2.16100764028328,null,"Nc1ncnc2c1c(Cc1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c1)nn2C1CCCC1",2.63931215053873]
[null,null,"c1ccc2c(c1)cnc1ccccc12",1.52258608019763,null,"N=C(N)NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",3.84215208666986]
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[null,null,"Oc1ccc2c(-c3ccccc3)cncc2c1",1.86380781260978,null,"N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1",2.61841293535052]
[null,null,"C=C/C=C\\C=C\\CCC1=CC=CC2=C(c3ccc(OC(C)C)c(C)c3)C=NCC2=C1",3.70879961413354,null,"CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1",3.87291290165166]
[null,null,"CC(C)c1cc2c3c(ccnc3c1)-c1nccnc1C=C2",2.97140175410177,null,"CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F",4.50289549200712]
[null,null,"Cc1c(O)c2ccccc2c2ccccc12",1.72480399374298,null,"Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O",4.45207645325145]
[null,null,"Oc1ccccc1-c1ccccc1",1.31489319130437,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O",4.10184947935458]
[null,null,"Cc1cccc(C(C)(C)CCCC(C)C)c1O",2.23683888953286,null,"C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",3.30271541572493]
[null,null,"CCC1C=NC(=O)c2cc(CC(=O)O)c(-c3ccccc3)cc21",3.17758674921863,null,"N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=COCC=C3)cc12",4.54581251232035]
[null,null,"CC1=CC2=c3c1cccc3=C1C(=C3C=CC=C[C@H]32)c2ccccc2C[C@H]1N",4.21618031842162,null,"O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1ccsc1",3.25720687367027]
[null,null,"CCC(C)c1ccc([C@@H](C)C[C@H](CC)c2ccccc2)c(C(=O)O)c1O",3.41501006250497,null,"CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1",4.36623321170454]
[null,null,"C1=Cc2c(c3nnccc3c3ccccc23)CC1",2.73298209265858,null,"Nc1ccc2c(c1)C(=O)N([C@H]1CC(=O)NC1=O)C2=O",2.85401444047937]
[null,null,"c1ccc2c(c1)CNc1ccccc1-2",1.92608278349433,null,"[NH3+][C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F",3.38119798277842]
[null,null,"O=C1N=CC=CC1c1ccncc1",3.4103205537217,null,"CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1",2.50181826953032]
[null,null,"C=C/C=C1\\CC[C@@H](c2ccccc2)c2c1cc1cncc3c1c2C=CC3",3.77881268026314,null,"O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1",2.47636241920426]
[null,null,"C=C/C=C/C(/C=C/C(/C=C/CC=C)c1ccc(F)cc1O)c1ccccc1Cl",4.24755654584217,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1",4.4244951408373]
[null,null,"CC/C=C(/Cc1ccccc1)C(O)c1ccccc1C",2.70982453432699,null,"CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1",3.40578565477901]
[null,null,"Oc1cc2cccc3c2c2c1C[C@H]1C=NC=C[C@]14C1=C4[C@@H]2C(=C3)C=C1",5.37560161317588,null,"CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1",2.74786811568417]
[null,null,"O=C(O)Cc1ccc(Cc2ccccc2)c2ccccc12",1.73494248550152,null,"CCCNc1nc(N)c(C(O)c2cccnc2)s1",3.1056171394452]
[null,null,"CC1=C2CN=CC3=c4ccccc4=CC(=Cn4c1cnc4-c1ccccc1)C23",4.06131135700927,null,"COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C2CCCCC2)[C@@H](C)O)c2cccc(OCC[NH+]3CCOCC3)c2)cc1OC",4.70609327197039]
[null,null,"C=C[C@@H]1[C@@H]2C=CC([C@H](O)c3ccc4ccccc4c3)=C(C)C3=C2[C@@H]1C/C=C\\NC3",4.64289207038208,null,"O=C(O)[C@]1(O)C=C[C@@H](O)[C@H](O)C1",4.26854125163365]
[null,null,"CC(C)c1cc2c(c(CO)c1)CC=CC=C2",2.91670539842525,null,"O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1",1.95957288059255]
[null,null,"O=P(O)(O)OCCO",2.75974756108415,null,"O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCC[NH+]5CCC(O)CC5)cc4)cc23)cc1",3.36872530783265]
[null,null,"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(N)=O",1.73561915792937,null,"O=S(=O)(NO)c1ccccc1",1.85251264398953]
[null,null,"O=C(O)CCC/C=C/c1ccccc1",1.75848943184598,null,"Cc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)no1",2.26344441863764]
[null,null,"CNC(=O)C[C@H](C)CCc1ccc(Cl)cc1",2.31912217563832,null,"Cc1cc(N2CC[NH2+]CC2)nc2ccccc12",3.19443981260978]
[null,null,"CCCCNC[C@H](C)CC(=O)O",2.52612540155796,null,"O=C(C[NH2+]Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccccc1",2.70779314690486]
[null,null,"CC(=O)NCCCC(=O)O",1.70915930750391,null,"C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O",3.31985110376284]
[null,null,"O=C(O)CCCc1ccccn1",1.7188836428558,null,"Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21",2.28546806872521]
[null,null,"CCCCOCCOP(=O)(O)O",2.38201031140783,null,"CC1(C)CCC(C)(C)c2cc([C@@H]3CC=Cc4oc(/C=C/C(=O)O)cc43)ccc21",3.75306387001989]
[null,null,"O=C1CC=C(C(=O)O)C(=O)N1",2.97828627794179,null,"COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F",2.75827749781281]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"COc1cc2c(cc1OC)CC(NC(=O)c1nc([C@@H]3CCCN3C(=O)CSc3ccccc3Cl)[nH]c(=O)c1O)C2",3.37110321081246]
[null,null,"CCNC(=O)C/C=C/C1=CC[C@@H](Cc2ccccc2Cl)CC1",3.21642642810611,null,"CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1",3.71248550497922]
[null,null,"CCCCCCCCC/C=C/CCCCCCCCCC(=O)O",2.080471940806,null,"O=C(O)/C=C(/CCc1ccc(Cl)cc1)c1ccccc1",1.92530364964245]
[null,null,"O=P(O)(O)OCCCO",2.59441329150649,null,"COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC",2.09808173101579]
[null,null,"O=C(O)CCCC1=CCCCC1",2.21756916321779,null,"Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12",2.631366931834]
[null,null,"O=C(O)C[C@@H]1CNc2ccccc2C1",2.68893365661149,null,"O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(-c4nccs4)cc3)nc3cc(F)c(F)cc32)cc1",3.192638710457]
[null,null,"O=C(O)/C=C/CC(=O)NO",2.8120746921193,null,"O=C(CC1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1)NO",2.62257111668317]
[null,null,"O=C(O)C/C=C/c1ccc(O)cc1",2.09926667308574,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCO[C@H]3OC[C@H](OC)[C@H]32)cc1",4.26640641009695]
[null,null,"CCCCC[P@](=O)(O)OCC(=O)O",3.14453784355261,null,"Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CC[N@H+]3CCOC[C@@H]3C2)n1",4.98081102490408]
[null,null,"NC1=CCN(CC(=O)/C=C\\C(=O)NCC(=O)O)C=N1",3.47378000861327,null,"COc1ccc(-c2oc3ncnc(NCCO)c3c2-c2ccc(OC)cc2)cc1",2.33165942701573]
[null,null,"CCCCCCCC(=O)NC",1.66208649014338,null,"CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CCC=C(NC=O)C2=O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C",5.15265159808346]
[null,null,"CCCCCCCC(=O)O",1.48347449488064,null,"O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(F)c2)c1",1.96418758362472]
[null,null,"O=P(O)(O)/C=C/c1cccc(F)c1",2.4922006291297,null,"NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)C[NH3+])cc1",2.62319102792519]
[null,null,"O=C(O)CCO[C@H]1CC[C@H]2[C@@H](CC[C@H]3CCCC[C@@H]32)C1",3.64142574950353,null,"CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1",2.89720029789477]
[null,null,"CCN(CCC/C=C/[C@@H](O)c1cc(F)c(F)c(F)c1)c1cccc(F)c1",3.13586332961378,null,"CCOC(=O)n1ccc2ccc(C(=O)Nc3cc(C(=O)NC4C=C4)ccc3C)cc21",2.57645590087005]
[null,null,"CCC(C)/C=C/CCCC(=O)O",2.87843213232719,null,"CC1CCC(CCCO)C([NH2+]CC2=Cc3c(nc(NCCC[NH+]4CCOCC4)n3CC3[NH2+]C(C)CC=C3O)CC2)C1",6.4139941433776]
[null,null,"C/C=C(\\CC)CCCN(/C=C/CC/C(=C/N)CC)CCCCC(=O)NCC(=O)NC",3.51317301327572,null,"C[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O",5.43833050991454]
[null,null,"O=C(O)C/C=C/CCCCC1=CC=C2C=CC=CC2S1",4.0339061342153,null,"S=C(NCCc1ccccc1)Nc1cccnc1",1.73599771917043]
[null,null,"C[C@@]12CCCCC[C@H]1C[C@@H](NC(=O)CCCCC(N)=O)CC2",3.36601188115946,null,"O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.01930978028204]
[null,null,"C/C(=C/N)CCCCOP(=O)(O)O",3.11460898077805,null,"C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC",4.55199907098174]
[null,null,"O=C(O)CC/C=C/c1ccccc1",1.79623808680716,null,"CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(Oc3ccccc3)ccn12",2.49436829863192]
[null,null,"C/C=C/CCCCCCC/C=C/CCC(=O)O",2.42827235107132,null,"CCc1ccccc1-c1ccc(C[NH3+])cc1Cl",2.48226369722517]
[null,null,"CCOC[C@@H](OCCOP(=O)=O)c1ccccc1",3.19954564623254,null,"N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N[C@@H](CO)C(N)=O",4.41949670053116]
[null,null,"O=C(O)C/C=C/C=N/C(=O)C(F)(F)F",3.51376520107675,null,"Cc1cc(Br)c2c(CP(=O)(O)O)cc(=O)oc2c1",2.84481638753037]
[null,null,"CCCCCCOP(=O)(O)O",2.20480192780916,null,"CCCCCCCCCCCCCCC(=O)O",1.66411754337901]
[null,null,"O=C(O)C/C=C/c1ccccc1",1.88786373335353,null,"CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1",2.23122849657297]
[null,null,"CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCC",1.66862322747495,null,"O=C(O)C(Oc1ccc(Br)cc1)C(=O)O",2.0608158111116]
[null,null,"C[C@H](C(=O)O)c1ccc(Cc2ccccc2)cc1",2.0302542435176,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1",3.92345718621326]
[null,null,"CCCCCCCOCCC(=O)O",1.80667051923959,null,"O=C1N=C(N2CCOCC2)N=C(N[C@@H]2CCC[NH2+]C2)C1c1nc2ccccc2s1",4.40263585381642]
[null,null,"CCc1cnc2ccccc2c1NC(=O)CCCCC(C)C",2.08777025544978,null,"Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1",2.30066033667815]
[null,null,"O=C(O)CNC(=O)CCCCCc1ccccc1",1.6107231182996,null,"Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1",3.31456501816162]
[null,null,"CCCCCCCC(=O)O",1.48347449488064,null,"C/C(=C/[C@@H](O)Cc1ccc(Br)cc1)C(=O)O",2.77527873768092]
[null,null,"C/C=C\\C/C=C/CCCCCCCC[C@@H]1C=CC(c2cccc(C)c2)=CCC1",3.33018172252386,null,"CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C",5.308913082276]
[null,null,"O=C(O)CCCCO",1.70786876987535,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C",4.52977345320082]
[null,null,"C/C=C/C=C/C1=CC(/C=C/CCC(N)=O)OC(C(=O)O)=C1",4.26346711575471,null,"C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(O)c4)c3n2)CC1",3.44832536355263]
[null,null,"CCCCCCCCCCCCCCCC(=O)O",1.69148691920458,null,"O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1",2.25972890573656]
[null,null,"O=C(O)CCOP(=O)(O)O",2.53774382821397,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1",3.73744009954996]
[null,null,"C[C@H](OCC[C@H]1CO[C@@H](COc2ccccc2)CO1)C(=O)O",3.32088334517932,null,"N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1",2.81001122433026]
[null,null,"C[C@H](CCc1ccccc1)NC(=O)CCCCC(=O)O",2.15218040477233,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)[C@H](Cl)P(=O)(O)O)[C@@H](O)[C@H]1O",4.57596052314394]
[null,null,"O=C(O)/C=C/CCc1ccncc1",2.16749837786745,null,"[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccn1",3.35255898785345]
[null,null,"c1coc(-c2ccsc2)n1",2.59062321282936,null,"O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.89358513076645]
[null,null,"C=CC/C=C/[C@H](C)CCCC(=O)O",3.27941183191719,null,"O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1",4.0277779564676]
[null,null,"CCCCCCCCCC[C@@H](C)CC(=O)O",2.30146518263132,null,"Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)C/C=C/[C@H](C)/C=C/CC(C)C)O2",4.30669171357298]
[null,null,"O=C(O)CCCN1C=CC=CC1",2.84371260213182,null,"CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3C=CNC3)cc2)cc2sccc21",3.51927181041085]
[null,null,"O=P(O)(O)OCCO",2.75974756108415,null,"O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+]CC2",2.92590900504755]
[null,null,"C/C=C/C=C/CCCO[P@@](=O)(O)OCC(=O)O",3.46129540526827,null,"CC(C)Oc1ccc(CC[C@@]2(C3CCCC3)CC(O)=CC(=O)O2)cc1F",3.28105458356531]
[null,null,"O=C(O)CCC/C=C/C=C\\CC(=O)Nc1ccccc1",2.25970283992585,null,"Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1",2.7428325039388]
[null,null,"C/C=C(/C/C=C/C=C/C/C=C/CC)C(=O)O",3.39745057325043,null,"COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1",3.01798490806975]
[null,null,"CO[C@@H]1CC2=CC=C/C(=C\\C=C/C(=O)O)N2C1=O",4.13124741998819,null,"[NH3+][C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2cscc21)C(=O)O",3.85062898508507]
[null,null,"CCNC(=O)CCC[C@H]1CC[C@H](C)CC1",1.99921443748523,null,"N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cc(F)cc2c1",2.52843110204664]
[null,null,"O=C(O)CC/C=C/Cc1ccccc1",1.95795712415367,null,"COc1ccccc1CCOc1cncc2nnc(CC(C)C)n12",2.7132990247258]
[null,null,"CCC(F)(F)S(=O)(=O)NCCC(=O)O",2.78307267360422,null,"O=c1[nH]c2ccccc2c2ccccc12",1.55615969223049]
[null,null,"CCOc1cc(OCCCC(=O)O)ccc1C(C)C",1.84747734589138,null,"NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1",1.83756394879801]
[null,null,"O=C(O)CCCOP(=O)(O)O",2.35001022640712,null,"C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1C=NC(=O)O1",4.35764551119383]
[null,null,"O=C(C/C=C/c1ccccc1)N[C@H](O)C(F)(F)F",3.01329714683278,null,"CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1",3.52173761857154]
[null,null,"O=C(O)C/C=C/CCc1ccccc1",1.98724520107675,null,"Cc1ncc2c(n1)N(C)C(=O)C(=N)C2",3.25505224561116]
[null,null,"CCNC(=O)CCCCC/C=C(/C)C1=CC=C(C)CC1",2.93715892725957,null,"[NH3+][C@H]1CC[C@H](Nc2cncc(-c3ccc4oc(C(=O)O)cc4c3)n2)CC1",3.0852153356175]
[null,null,"CCCC/C=C/C/C=C(\\C)CCC(=O)O",2.56636801561442,null,"O=C(O)[C@H](O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2",4.00497693839933]
[null,null,"C1=NCCCC1",3.40468439444,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C=N)cc1",4.17822931696611]
[null,null,"CCCCCCCCCP(=O)(O)O",2.20929996978904,null,"O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1",1.95403236442958]
[null,null,"O=C(O)C[C@@H]1CCC[C@H](CO)O1",3.00759756444625,null,"Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1cccc(Cl)c1O",2.49637343397884]
[null,null,"O=P(O)(O)O/C=C1\\C=C(O)C(O)=CO1",4.3505587561703,null,"CCc1ccccc1C1=CC(=O)C(O)C(C(=O)O)=N1",3.39777154107109]
[null,null,"CCNC(=O)C/C=C/c1ccccc1",1.97141558569213,null,"O=C(O)CCC(=O)C(=O)O",2.08969336667551]
[null,null,"CCCC(=O)NCC1C=CC=C1",2.8554614709101,null,"O=C(O)[C@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O)[N@@H+](O)CO",5.75824157580971]
[null,null,"O=C(O)C[C@H]1CCN(CCc2ccccc2)C(=O)N1",2.69539047598233,null,"N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CC[NH+]1CCCCC1)C2",3.33746360990553]
[null,null,"O=C(CC/C=C1\\CC=CCC1(F)F)NO",3.71525094244369,null,"CCc1ccc([C@H](C)CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",3.69591707438642]
[null,null,"NC(=O)CCCc1ccccn1",1.83545604104584,null,"N=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1",4.19365000180243]
[null,null,"C/C=N\\CCCCC(=O)O",2.69652064872679,null,"COCCCNc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1",3.91063128347996]
[null,null,"O=C1OCCC=C1COc1ccccc1",2.33147507684587,null,"CS(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O",4.16107617262683]
[null,null,"CCCCCCC1CCN(C(=O)/C=C/NC=N)CC1",2.92902330249887,null,"COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O",3.72980106752711]
[null,null,"CCCCCCCCCCCCCO[P@@](=O)(O)OC1=C[C@@H](O)[C@H](O)C(O)C1",3.99025119861097,null,"CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1",3.9027274020022]
[null,null,"CCCCCCCCC(=O)O",1.50802956706646,null,"CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O",4.54092369313845]
[null,null,"CCCCCC[C@@H](C)CCCCCC(=O)NCC",2.3666437276805,null,"CC(=O)Nc1nc2cc(F)ccc2s1",1.92604626616551]
[null,null,"CCN(CCCCC(=O)NCC(=O)O)c1ccccc1",1.92023310308374,null,"Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c(N)ncnc32)nc2cccc(C)c2c1=O",2.96057411383459]
[null,null,"C[C@H](CO)CCCC(=O)O",2.51276770386706,null,"O=C1N=C(c2ccccc2)C=CC1O",3.10392365661149]
[null,null,"O=C(O)C/C=C/c1cccnc1",2.2899723306386,null,"CC(=O)N1c2ccc(C3=CC[NH2+]CC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1C=C1",4.09470910814319]
[null,null,"CCC/C=C/CCCCCCCCCCCCCCCC(=O)O",2.12505236038642,null,"Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O",2.5228118084876]
[null,null,"Cc1ccc(/C=C/CC(=O)O)cc1",1.93504744231651,null,"CC(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",3.96473768614993]
[null,null,"O=C(O)CCCCCCCCC/C=C/C/C=C/c1ccccc1",2.18210693715294,null,"O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1",3.52733696654936]
[null,null,"CC(C(=O)NS(=O)(=O)CC(=O)O)c1ccc(Cl)c(O)c1",2.97850288997943,null,"COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CC[NH2+]CC2",3.08061730076022]
[null,null,"NC(=O)CCCCCC=C1CCCCC1",2.43769161612055,null,"Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1",2.18957289338444]
[null,null,"O=P(O)(O)OCCO",2.75974756108415,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@@H]3CC[NH2+]CC3(F)F)c2)s1",3.74828800949622]
[null,null,"COc1ccc(NCCC(=O)Nc2cc[nH]c(=O)n2)cc1",2.33338362043216,null,"Clc1ccc(N(C[C@@H]2C[NH2+]C[C@H]2Cc2ccccc2)c2ccccc2)cc1",3.58645327606524]
[null,null,"CCOC(=O)CCCCCCCC(=O)O",1.6932599480722,null,"CC(=O)NCCc1ccc(S(N)(=O)=O)cc1",1.70845867212829]
[null,null,"CN1CCC(CC(=O)O)C[C@H]1C(Cc1cccnc1)c1ccncn1",3.79217660878459,null,"COc1ccc(Cn2nnc3c2[C@](C)(O)CC[C@H]3OC(=O)NC(C)C)cc1",3.64104646837293]
[null,null,"CCCC/C=C/CCCCCC",1.97089993244856,null,"COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC",4.18260329900372]
[null,null,"Nc1ncc(CCC(=O)O)cn1",2.12793037259664,null,"Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1",2.33017603263233]
[null,null,"O=C(O)CCCC(=O)NCc1ccc(F)c(F)c1F",2.03072586660144,null,"CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2",6.01668476949814]
[null,null,"CCCCCCCCCCCCCCCCCCC(N)=O",1.73497314978252,null,"COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC",3.55766237352004]
[null,null,"CCCC(=O)O",1.74416131751693,null,"O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@H](Cc1ccccc1)C(=O)O",3.13902655662316]
[null,null,"CC(C)c1nc(N/C=C\\CCC(=O)O)ccc1Cl",2.91446754530117,null,"N#Cc1ccccc1NC(=O)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21",3.03914591600626]
[null,null,"CC/C=C(\\C)c1ccn(CC)c1",2.95586323972951,null,"O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cccs1",2.23075373406579]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"C=C1CC[C@H](O)CC1CC[C@@H]1CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12",4.44078598818997]
[null,null,"C1=CC[C@@H](c2cccc(Cc3ccccc3)c2)CC1",2.48226861363415,null,"CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)cc1",3.33172761887711]
[null,null,"CC1(c2ccccc2Cl)CCCCC1",2.12583481646136,null,"C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](C)C(=O)O",3.79828767874456]
[null,null,"C[C@@H]1C[C@]2(C)Cc3ccccc3[S@@H]2[C@@H]1C",5.0563805973351,null,"CCCC[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1",2.96374095535883]
[null,null,"C=CCc1cccc(-c2ccccc2)c1",1.59845654537734,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)NC3CC(C)(C)[N+](=O)C(C)(C)C3)c2)s1",3.07337748760612]
[null,null,"NS(=O)(=O)c1ccc(C(=O)N2CC=CCC2)cc1",2.2120431182996,null,"CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)C1=O",3.93493512603518]
[null,null,"CC(=O)c1ccc(C)c(Oc2ccccc2)c1",1.52051850491747,null,"CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O",4.06493784692763]
[null,null,"O=C(O)C/C=C/c1ccccc1",1.88786373335353,null,"O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1",2.25363644587393]
[null,null,"O=S1(=O)C=CC(c2ccccc2)=C1",2.74038486435394,null,"C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1",3.68505115433515]
[null,null,"CC(c1ccccc1)c1ccccc1F",2.0575886047501,null,"Cc1ccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)nc1",2.81677911908747]
[null,null,"Cc1sccc1/C=C/C(=O)C(=O)O",2.88392810165717,null,"CCOC(=O)c1c(C)nn(-c2ccccc2)c1C",1.77930373368422]
[null,null,"CCC/C=C/c1ccccc1",1.71943350937415,null,"C[C@@H]1O[C@@H](OC2=C(O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O",4.35269537891625]
[null,null,"O=C1N=CC=C/C1=C\\c1ccccc1",2.48678977893791,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2O)C(=O)O1)S(=O)(=O)c1ccc2c(c1)OCO2",3.79754176270821]
[null,null,"C/C=C/Cc1cccc(Cc2ccccc2)c1",1.87086658184055,null,"CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3CC[NH2+]C[C@H]3O)nc12",4.08113061486933]
[null,null,"c1ccc(-c2cccnc2)cc1",1.31946463833091,null,"COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)O",2.51009565847985]
[null,null,"C[C@H]1C[C@H](C)C(C)(C)c2cc(C(=O)CCO)ccc21",3.4384693233626,null,"CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O",2.81598732150217]
[null,null,"CC/C=C/[C@H]1CCC=C(CCCO)C1",3.56816442584226,null,"CC(=O)NCCCC[C@@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](CCCCNC(C)=O)C(=O)O",3.90050204924409]
[null,null,"NC(=O)CCc1cccnc1",1.78008817748829,null,"C#CCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC",2.4204953445701]
[null,null,"C=C(C)NC(=O)c1ccc(CCCC)cc1",1.92839567814553,null,"CSc1ccc(O[C@]2(C)CC[N@@H+](CC3CC3)C2)cc1",4.50120401416199]
[null,null,"CCCC/C=C1/C=CN2CCCC[C@H]2C1",3.75411136454845,null,"C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cccc2C(=N)N1",3.53373253277829]
[null,null,"OS(O)(O)c1ccc(-c2ccccc2)cc1",1.74973309073294,null,"[NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.71956932577691]
[null,null,"O=C(O)/C=C/C/C=C/C1CCCCC1",2.70140212415367,null,"Cc1ccc(Sc2cc(N)nc(N)n2)cc1",2.33582847534833]
[null,null,"CC/C=C/C/C=C\\CC(=O)O",2.82660802860492,null,"Nc1ccc2c(c1)C(c1ccccc1)N(CCCCCCc1cnnn1CCNc1c3ccccc3nc3ccccc13)c1cc(N)ccc1-2",3.60945427049664]
[null,null,"CCCCCCc1ccccc1",1.20947386910014,null,"O=C(c1cc(Br)c(O)cc1O)N1Cc2ccccc2C1",2.22421304813869]
[null,null,"O=C(O)[C@H](O)c1ccc(-c2ccccc2)cc1",2.03145426814453,null,"CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1",2.55877441377905]
[null,null,"O=[P@H](O)Cc1ccnc(-c2ccccc2)c1",3.13962144593324,null,"CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12",2.68477411084221]
[null,null,"CCCCCCc1ccccc1",1.20947386910014,null,"Cc1cc(-c2csc(N)n2)c(C)n1C[C@H]1CCCO1",2.94902637341823]
[null,null,"CCC(C)[C@@H](O)CCCCCCO",2.86517027852176,null,"CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C=N)N(C(=O)CCCc3ccccc3)C2)nn1",3.98138019756435]
[null,null,"CCCCC1=CC(c2ccccc2)=CC1",2.41992997195077,null,"CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1c(F)cccc1Cl)C(C)C",3.87264869819208]
[null,null,"O/C=C(/O)C/C=C/C=C/c1ccccc1",2.853543136693,null,"CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1",1.83331576897328]
[null,null,"CC(Cc1ccccc1)C(=O)O",1.91330617078873,null,"Oc1ccccc1Cl",1.48098665199324]
[null,null,"CC/C=C/c1ccc(O)cc1",1.94944003853048,null,"COc1ccc(OC)c(/C=C\\c2cnc3nc(N)nc(N)c3c2C)c1",2.62622464277004]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O",3.70429696031211]
[null,null,"CC(=O)c1cccnc1",1.66827969953324,null,"COc1ccc([C@]2(C)CCSC(=N)N2)cc1",3.42996846934461]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"Cc1ccccc1NC(N)=S",1.72484187475876]
[null,null,"C=CCCCC(=O)O",2.04579404460063,null,"O=C(c1ccccc1)c1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)cc1",2.89804935528592]
[null,null,"C[C@H]1CC[C@H](C)c2cc([C@H](O)CCO)ccc2C1",3.3775486447537,null,"COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1",3.58097034008587]
[null,null,"O=C(O)c1ccc2ccccc2c1",1.35012997869905,null,"CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O",3.42295442853017]
[null,null,"COc1ccc(C/C=C\\C(=O)O)cc1",1.90565336675722,null,"O=C(CS)NCCCCCn1ccc2cc(Cl)c(Cl)cc21",2.42355392030179]
[null,null,"CC/C=C1/C=C(c2ccccc2)C(c2ccncc2)=CO1",2.95208084127584,null,"Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1",2.3855518931669]
[null,null,"CC[C@@H](F)c1ccc2c(c1)C[C@@H](C(C)C)C=C2",3.8322007577699,null,"CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)C[C@@H]1C1C=C1",3.02087586912906]
[null,null,"Cc1ccc(Cc2ccccc2)c(Br)c1",1.55660288624577,null,"CN1C(=N)N[C@@]2(C1=O)c1cc(-c3cccnc3F)ccc1O[C@]1(C)CCCO[C@H]12",4.76646775529243]
[null,null,"C(=C/Cc1cccs1)\\CCN1CCCC1",2.44067465726545,null,"CC(C)[C@@H](O)c1c(Cc2cccc(NNc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c2)nn2ccccc12",3.85184078970937]
[null,null,"O=C(O)CCCc1ccccc1",1.29312255688295,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.65291276342445]
[null,null,"C/C=C/CC1=CC=C(c2ccccc2)CC1",2.68089577485733,null,"CC(C)Oc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2",3.3143875046357]
[null,null,"C=CCc1ccc2c(c1)-c1ccccc1C[C@H]2C",2.7324726389231,null,"O=C(O)c1cccc(-c2cccc(CO)c2)c1",1.60423004337901]
[null,null,"C=CC/C=C/C=C/c1ccccc1",2.38599157187117,null,"C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1",2.88034722522603]
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[null,null,"CC/C=C\\Cc1ccccc1C",2.07654608629471,null,"CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCC[NH3+])c(C)c2)c1",2.51261642337648]
[null,null,"C/C=C/C=C/c1ccccc1",2.03435562475876,null,"CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1",2.3597429447127]
[null,null,"O=C(O)c1ccc(/C=C/c2ccccn2)cc1",1.85533063207603,null,"O=C1CN2C(=NN1)COc1ccccc12",2.83238486705566]
[null,null,"Cc1cc(C)c2cc(C(=O)O)ccc2c1C",1.90307763456121,null,"CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCC[NH3+])c2n1",3.25418481931901]
[null,null,"CC[C@@H](C)c1ccc(CC(=O)O)cc1",2.09036989142931,null,"[NH3+][C@@H](Cc1co[nH]c1=O)C(=O)O",4.8644681900195]
[null,null,"O=C(O)/C=C/c1ccc(CCCO)cc1",1.8334430089138,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)cc1",3.23526658377847]
[null,null,"C=CC/C=C/C/C=C/CCCCC",2.70560856497764,null,"CCCc1nc2ccccc2c2nc(N)nn12",2.26741195075735]
[null,null,"CCC/C=C\\C=C/C=C/[P@](C)(=O)O",4.10349930444466,null,"CC[C@H](C)[C@H](NC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)[NH+](C)C)C(=O)NCc1ccnc(C=N)n1",4.48557212826648]
[null,null,"Cc1cc(CCC(=O)O)ccc1C(=O)N1CCN(C)CC1",1.90352054350909,null,"Cc1c(Cl)cccc1NC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O",2.37675097316516]
[null,null,"CCCCCCOC[C@@H]1C[C@H](O)[C@@H](C)O1",3.36175904086241,null,"CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1",4.08692041547809]
[null,null,"C=CCc1ccc(C2CCNCC2)cc1",2.17738941251021,null,"O=C(CC1CCCC1)Nc1nccs1",2.05251698344073]
[null,null,"CCC(/C=C/CCc1ncccn1)=C\\O",3.15621361969837,null,"O=C(N[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)C(F)(F)P(=O)(O)O",5.15461905333793]
[null,null,"CCCc1ccc2c(c1)CCCC2",1.74300898077805,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@]([NH3+])(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1",4.51664451029639]
[null,null,"CCCCC(=O)Nc1cncc(F)c1",1.90786875137261,null,"COc1ccc(C(=O)N=O)cc1NC(=O)c1ccccc1",1.82852836619488]
[null,null,"CC1C=C(c2cccnc2)CCC1",2.9100262217379,null,"Nc1ncnc2c1nc(SCC(=O)NCCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.59352240774031]
[null,null,"CC(C=O)C(=O)O",3.33581806015836,null,"CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]",2.87429317505967]
[null,null,"CCC(C(=O)O)c1ccccc1",2.02620267428523,null,"CO[C@@H](C(=O)NCC(N)=O)[C@H](O)[C@@H](O)[C@H](O)CCC(C)(C)C",3.82633594560805]
[null,null,"OCC/C=C/c1ccccc1",1.87347629783569,null,"Cc1cccc(S(=O)(=O)N(C)[C@@H]2C(=N)N(Cc3ccccc3)C(=O)NC2=O)c1",3.07478314305455]
[null,null,"C=CCC1=C[C@@H](Cc2ccccc2)CO1",3.40584283307991,null,"CCSc1nnc(NC(=O)OC)s1",2.31450513462421]
[null,null,"C1=CC[C@@H](c2cccc(-c3ccccc3)c2)C=C1",2.55006721485999,null,"Cc1cc(Br)c2c(c1)C(=O)C(=O)N2",2.50775975000882]
[null,null,"C/C=N/CC/C=C/CCCN",3.46960480279847,null,"COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1",3.71314570074465]
[null,null,"C=CCC(=O)O",2.77492439444,null,"O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1",2.60009227194857]
[null,null,"CCCc1ccc(CCC)cc1",1.38287006819516,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O",4.21259988096473]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1",3.4839049824931]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F",2.8833675116267]
[null,null,"Oc1ccncc1",2.15248666344715,null,"CC(=O)NCCCC[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)N[C@@H](C)C(=O)O",3.39545825017918]
[null,null,"O=C(O)Cc1cccc2ccccc12",1.47786943184598,null,"Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1",2.43222287868563]
[null,null,"CCc1ccc(CCc2cccc(CC)c2)cc1",1.55289589936469,null,"C[N@@H+](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",5.25245692784528]
[null,null,"c1ccc2c(c1)cc(Cc1ccncc1)c1ccccc12",1.8262040599926,null,"O=C(O)c1cccc(/C=C/c2ccc(O)cc2Cl)c1",2.03109683902524]
[null,null,"C[C@@H](O)CCc1ccn(CCc2ccccc2)c1",2.59532648507695,null,"CC(C)C[N@H+]1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C",4.28871610367673]
[null,null,"C1=CN(c2cccc(-c3ccncc3)c2)CC=N1",2.71426670804319,null,"O=C1CCN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1",3.8580680910763]
[null,null,"C=CCc1ccc(-c2cnccn2)cc1",2.06424745446825,null,"O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1",2.02875168972818]
[null,null,"c1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.02688966158845,null,"O=C(Cc1ccccc1)Nc1nnc(OC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1",2.61867598484552]
[null,null,"O=CCCC(=O)NC1CCCC1",2.11397549805942,null,"CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1",3.34717146063176]
[null,null,"C[C@H]1CCc2c(O)cc(CO)cc2S1(=O)=O",3.56612918490812,null,"Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC=N)c1",3.0972300487804]
[null,null,"C/C=C\\C/C=C/Cc1ccnc(C)c1C",2.94655839352919,null,"CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](C=O)C(C)C)C(C)C)C(=O)O",3.66678772569684]
[null,null,"O=C(O)/C=C/C=C/C1=CCOC=C1",3.80267301404208,null,"O=C(COP(=O)(O)O)NO",2.89347367436782]
[null,null,"CC(C)/C=C/C/C=C/c1ccsc1",2.95370918867826,null,"O=C(NCc1cccc(-c2cn3c(n2)CC=C3)c1)c1ccccc1",2.45641200225654]
[null,null,"CNC(=O)CCc1ccccc1",1.39665513606847,null,"CC[C@@H](C(=O)NCc1ccc(C(=N)N)cc1)N(C)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1",3.23669386193336]
[null,null,"C=C/C=C/C=C/Cc1ccccn1",2.90020493219506,null,"C=CC(=O)N[C@H]1CCN(c2ncc(C(N)=O)c(N)n2)C1",3.10231732784925]
[null,null,"C/C=C/[C@@H]1CCC(C)(C)c2cc3ccc(C)cc3cc21",3.26426392125585,null,"CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl",3.18308348264441]
[null,null,"Cc1ccc(C(=O)O)cc1",1.16156680257294,null,"CCCC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O",3.77839581399558]
[null,null,"CN(c1ccccc1)c1ccc(/C=C/C(=O)O)cc1",1.90137714865272,null,"[NH3+]CCCCC(=O)c1cccnc1",2.84994162111069]
[null,null,"CC(C(=O)O)c1ccc(C(N)=O)cc1",2.16452087074871,null,"C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O",3.26029907115712]
[null,null,"Cc1ccc(C(=O)C(=O)O)cc1",1.59258915756168,null,"CC(F)(F)CNC(=O)n1cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2c1",3.40006854181572]
[null,null,"O=CC/C=C/Cc1ccccc1",2.28417277019904,null,"CCCCC1NC(C(C)C)=C(CC(=O)OCC)C(=O)N1Cc1ccc(-c2ccccc2[C@@H]2NC(=O)O[NH2+]2)cc1",4.35033033848433]
[null,null,"C=CC(=C)CCCCCCCCN",2.50391667308574,null,"O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@H]1Cc1ccc2sccc2c1",4.07034439436216]
[null,null,"O=CCC/C=C/C=C/c1ccccc1",2.38543593278407,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O",5.82147508960098]
[null,null,"CCCC/C=C/C=C\\O",3.05113939184094,null,"CCCCCCCC/N=C1\\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12",4.217246526066]
[null,null,"OCCCCNc1cccc(-c2ccccc2)c1",1.61505548404706,null,"COc1cc(NC(=O)c2cccc(N3C[C@H]([NH2+][C@@H](O)Nc4ccccc4)C[NH2+]3)c2)cc(OC)c1OC",4.0866531559534]
[null,null,"O=C(O)Cc1ccc(-c2ccccc2)s1",1.80795565905436,null,"O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1",2.5690747847307]
[null,null,"O=C(/C=C1\\C=COCN1CC/C=C/c1ccccc1)Nc1ccc(C(=O)O)cc1",2.91319953690584,null,"O=c1occn1/N=C/c1ccc([N+](=O)[O-])o1",3.28248693688679]
[null,null,"C1=CC/C(=C\\CNCC2=N/C(=C\\c3cccnc3)c3ccccc3O2)CC1",3.43077553448759,null,"CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCCC[C@@H]3CCC(=O)c3nccs3)cccc12",3.76542838404368]
[null,null,"CCN1C(=O)C=C(CNC(=O)c2ccccc2C)CC1=O",2.49196298382739,null,"N=Nc1ccc(C(=N)N)cc1",2.55947418245107]
[null,null,"CCNc1ccc(C(F)(F)F)cc1Nc1cccnc1C(N)=O",2.35679911363317,null,"CCOC(=O)CNC(=O)N(CC)Cc1ccc(N)cc1",2.04264474644038]
[null,null,"O=C1C=C[C@H](/C=C/Cc2ccc3c(c2)[C@H]2CC=CC[C@@H]2Cc2ccccc2-3)C(=O)N1",4.18529293681467,null,"CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O",3.14056801074047]
[null,null,"O=C1N=CCC(c2ccccc2)=C1C/C=C\\C=C\\c1ccccc1",2.83363388741363,null,"CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C",4.07147842840858]
[null,null,"Cc1nc(C[C@@H](C=O)Nc2nccc3ncccc23)cs1",3.17007430799717,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N[C@H]3CC[C@H](O)CC3)c2)s1",2.4525858899153]
[null,null,"C=C/C=C/c1nc(NCC)sc1CCCC(=O)O",3.1766271182996,null,"Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1",2.36550094719844]
[null,null,"CC(=O)N[C@]1(CO)CS/C(=C\\C/C=C/C(=O)O)[C@H]1C/C=C/c1ccccc1",4.23265154529601,null,"Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12",2.99069166204621]
[null,null,"COc1ccc(C/C=C/C=N/c2ccccn2)cc1O",2.72442428345509,null,"COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc(OC)c1OC",2.82022478083075]
[null,null,"C/C=N\\C1=NC(=O)C(N[C@@H]2C=CCCC2)=N/C1=C\\c1ccc(OC)cc1O",4.09662203975038,null,"O=C(c1ccc(OC[C@H]2CCC[NH2+]2)cc1)c1ccc(-c2ccsc2)cc1",3.38697911382957]
[null,null,"CC(=C/c1cccnc1)/N=C/NCCCCNCC(=O)O",3.12473054350909,null,"CC(C)C[C@H]([NH3+])CO",4.3626406320035]
[null,null,"Cc1cc(C(O)[C@@H]2C=C[C@@H](/C=C/c3ccccc3)C(=O)N2)ccc1C(=O)O",3.88803979598443,null,"O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(Cc1ccccc1)CC1CC[NH2+]CC1",3.11021021580883]
[null,null,"N=CCC/C=N/C(=O)c1ccc(C(=N)NC(=O)Cc2ccccc2)cc1",2.97448998842415,null,"O=P(O)(O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1F",4.34033838676133]
[null,null,"C/C=C(\\C)[S@]1(O)C/C(=C/c2cccc3c2NC(=O)N=C2N=CN=C[C@H]23)C=C/C1=C\\N",5.46534545330025,null,"O=C(O)Cc1cccc([N+](=O)[O-])c1",1.71374216759124]
[null,null,"c1ccc(CCc2ccccn2)cc1",1.4563190472306,null,"CC(C)C[C@H]([NH2+][C@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1",4.71421435832025]
[null,null,"C/C=C/Cc1ccc2c(-c3c(F)c(F)cc(C/C(F)=C\\CC(N)=O)c3F)csc2n1",3.61844215136655,null,"O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O",2.54582867080976]
[null,null,"CCC(=C=Cc1ccccc1)C(=O)NC(=O)C(=O)Nc1ccncc1",2.79386922100871,null,"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1",3.00875154197125]
[null,null,"N=C/C=C/C=C=C1C=NC(N)=NC1",5.14403600780508,null,"N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)n1",4.4683280950847]
[null,null,"N=CC(CN1C=CC=CC1)c1ccsc1",4.2781096162967,null,"Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1",2.44056442096368]
[null,null,"CNC(=O)C(=O)N1C=CN(Cc2ccccc2)c2ccc(-c3ccccc3)cc21",2.66893854789485,null,"O=C(COc1ccccc1P(=O)(O)O)NC1CCCCC1",2.26444283816359]
[null,null,"C=CC[C@@H]1[C@H]2C3C(OCC4=CC=C(C(=O)NC)C=CC4)=CC(=O)O[C@H]3CC=CN12",5.32975200963351,null,"O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12",2.374547599212]
[null,null,"CC/C=C\\Cc1ccc(CC2=N[C@@](CC(=O)NC)(C(=O)O)[C@@H](O)C(C)=C2O)c(C)c1",4.15849320593977,null,"Cn1nnc(-c2o[nH]c(=O)c2C[C@H]([NH3+])C(=O)O)n1",4.44327140114989]
[null,null,"CC(=O)N[C@@H]1C(=O)[C@@H](C(N)=O)Nc2ccc(Cc3ccccc3)cc21",3.28815363282145,null,"NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12",3.39701257877067]
[null,null,"Cc1cccc(Nc2ccc(C(C)[C@@H](C)C(N)=O)cc2)c1C",2.82616355602936,null,"O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2",2.05678213983773]
[null,null,"O=C(O)c1ccc2ccccc2n1",1.61663101820009,null,"Cc1cc(Cl)ccc1OCc1nc2ccc(F)cc2n1[C@H](C(=O)NC1CCCCC1)C1CCCCC1",3.04794198511638]
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[null,null,"c1ccc(Cc2cccc(Nc3ccccc3)c2)cc1",1.4590442569299,null,"O=C(O)C[N@@H+]1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)[N@@H+]2CC1CC1",5.87247539752828]
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[null,null,"CC(/C=C/C=C\\C=C\\Cc1ccccc1)=C\\CC(C)C",2.77310122049265,null,"NC(=O)c1ncn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)n1",4.61928407004299]
[null,null,"C/C=C(\\C)c1cccc(Cc2ccc(NCc3cccc(C(=O)O)c3)cc2CC)c1",2.35109448522687,null,"O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1",4.82902832251985]
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[null,null,"C=C/C=C(C)/C=C/Cc1ccnc2c(C(=O)O)cc(NC(=O)c3ccccc3)cc12",2.70844579744407,null,"N=C(N)NCCC[C@H]([NH3+])C(=O)O",3.9873022005654]
[null,null,"C=CC1=C(/C=C/C=C/CCCCc2ccc(C/C=C/C3=CCNCC3)cc2)CN=N1",3.73371067923775,null,"O=C(O)CCCCCNC(=O)NC1CCCCC1",1.86524800517743]
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[null,null,"C=C/C=C/CC/C=C\\C=C\\[C@@H]1CCNc2cc(C(=O)NCC)ccc21",3.73114276863446,null,"N#CC[NH+]1CCN(c2cccc(Cl)c2)CC1",3.7305698800306]
[null,null,"Nc1nc(Cc2ccns2)ncc1-c1ccc(C(=O)NCc2ccccc2)cc1",2.57444537400991,null,"CCCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC",2.06379932334994]
[null,null,"C=C(C)/N=C/C[C@H](S[C@@H](/C=C/c1ccccc1)[C@@H](O)/C=C/CCN)C(=O)NCCC",4.49257468007141,null,"CCC[NH2+][C@@H](CC[C@@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",5.27847150426858]
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[null,null,"CC(=O)c1cccc2ccc(-c3ccccc3)cc12",1.60190796450353,null,"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](CCC[NH+]1CCCCC1)C2",6.15657243283344]
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[null,null,"CCCCc1cccc(C/C=C(\\C)Cc2ccccc2CCCCCC(=O)O)c1",2.34084861012178,null,"Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2",2.74472645998276]
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[null,null,"CO[C@H]1C(=O)N(CC(=O)Nc2ccc([C@@H](C=O)NC(C)=O)cc2)c2cc(N)ncc21",3.68468622416652,null,"O=C(CCCCCCC(=O)Nc1ccccc1)NO",1.69461817429374]
[null,null,"CCC/C=C1\\N=C(OC)C=CN1Cc1ccc(S(N)(=O)=O)cc1",3.16526164797383,null,"CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)CC[NH+]1CCOCC1)C1CCCCC1",4.34787307235879]
[null,null,"C(=C1\\NCCc2ccccc21)\\c1ccc(-c2ccccc2)nc1",2.21315448869289,null,"C[C@H](NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1)c1ccccc1",2.76248193439827]
[null,null,"O=C(O)c1ccc(NC2(O)N[C@H]2O)cc1",3.29953600995421,null,"CN1C[C@@H](C(=O)Nc2ccc3oc(=O)n(CC[NH+](C)C)c3c2)C=CC1=O",4.17239409884455]
[null,null,"CC/C=C(\\C)OC1=CCN=C(N)/C1=C\\Cc1ccc(N2C=COC(C(=O)O)=C2)cc1",4.07659403273819,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",4.79298355892884]
[null,null,"O=C[C@H](COCc1ccccc1)Nc1ccccc1-c1cccnc1",2.7143439120856,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O",4.08453627342656]
[null,null,"O=C(/C=C/C=C(/O)CC1=C2C=CC=CN2CC=C1)N/C=C/c1ccccc1",3.65768993457414,null,"C[N+]1(CCCC(=O)O)CCCC1",2.85423666630294]
[null,null,"CCO/C(=C/c1ccc(OC)c(-c2ccccc2)c1)C/C(=N\\C=O)c1ccncc1",2.8418936613854,null,"CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F",2.60092928499774]
[null,null,"C/C=C/[C@H](N)C(=O)NC1=C[C@@H](C(=O)NC/C=C/c2ccc[nH]c2=O)C=CC=C1",4.49590396551111,null,"CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(NC(C)=O)cc(NC(=O)c2ccco2)c1",2.20339790158541]
[null,null,"CCC1=C2CNC[C@H](c3ccncc3)C2=NCC=C1",3.90855558587244,null,"CC(C)(C)c1ccc(C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1",4.8301329114905]
[null,null,"Cc1ccccc1NC(=O)NC[C@@H]1C=CC=CC1",2.79662293478109,null,"O=C(O)c1cccs1",1.99718385479044]
[null,null,"C=Cc1cccc(CC(=O)NC(N)=O)c1",2.11712786552061,null,"Nc1nnc(NCc2cccs2)s1",2.4978612074987]
[null,null,"NC(=O)CNc1ccccc1SCC(=O)O",2.08242469912455,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O",5.40131033156985]
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[null,null,"C/C=C1\\C=C(N)CCC1",3.7327578533794,null,"Cc1ncc(COP(=O)(O)O)c(C[NH2+][C@H](C)C(=O)O)c1O",4.21851564240048]
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[null,null,"O=C(O)CC1=CCC=C2CCC=CC21",4.12671827199611,null,"C[C@@H]1C[N@H+](CC(=O)N2CCc3cnc(Cl)cc32)CC[NH2+]1",5.27093307925429]
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[null,null,"c1ccc2ccccc2c1",1,null,"FC(F)O[C@@H](Cl)C(F)(F)F",4.00171474528717]
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[null,null,"CCNCCCc1ccccc1",1.46041760536388,null,"Nc1ncnc(Nc2ccccc2Cl)n1",2.05106192023504]
[null,null,"C[C@H](NC(=O)c1ccnnc1)c1ccccc1",2.36343841257153,null,"C[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12",2.84004908167952]
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[null,null,"C/C=C(/CC(=O)Nc1ccccc1)C(=O)O",2.07412959422945,null,"O=C(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)O2",3.07731131160437]
[null,null,"O=C1C=C(c2ccccc2)CC=N1",2.73443003340963,null,"COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2",2.45232873106712]
[null,null,"C/C=C(\\C)CCc1ccnnc1N",3.02237051923959,null,"N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1",2.98509426304295]
[null,null,"COC(=O)C1=CN[C@@H](c2cccc(C)c2)CC1",3.14350811429837,null,"N=C(N):NS(=O)(=O)c1ccc(N/C=C2\\C(=O)Nc3ccccc32)cc1",2.80655695046235]
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[null,null,"C[C@@H]1C(O)=CCC2C(=O)NCN[C@H]21",4.88192281492446,null,"Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1",3.17369208604256]
[null,null,"Cc1cc2c3c(cccc3c1)CCc1ccc(C(=O)O)cc1N2",2.35769082192488,null,"CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(CC(N)=O)c2)n1",2.4221581832404]
[null,null,"CC(C)c1cccc(C(CC(=O)O)C(=O)O)c1",2.45914811429837,null,"O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2",3.01502380931567]
[null,null,"Oc1c(N2CCCCC2)cnc2ccccc12",2.08345212030209,null,"C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)CC[C@@]43C)[C@@H]1CC[C@@H]2O",4.12472545378998]
[null,null,"CCCC(=O)[C@@H](N)CC(C)c1ccccc1",2.82412650635877,null,"Nc1ccc(NNc2ccc(S(N)(=O)=O)cc2)cc1",1.98106781144904]
[null,null,"Cc1ccc([C@@H]2NC(=O)CC=C2c2ccccc2)cc1",2.70026846843281,null,"O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1",2.75861294933003]
[null,null,"CCCOC(C)[C@@H]1CC=C(O)C(O)=C1N",4.28985793303114,null,"COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(NNc4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1",2.63776170748764]
[null,null,"C=C/C=C(\\C)c1ccc(O)c(F)c1",2.59120458517366,null,"O[C@@H]1[C@@H](O)[C@H](O[C@@H]2C[NH2+]C[C@H](O)[C@H]2O)OC[C@H]1O",5.32030768427589]
[null,null,"N[C@H](C(=O)O)c1ccccc1",2.06873879183197,null,"O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F",1.88614909358277]
[null,null,"C/C=C/[C@@H]1C=CC[C@H](C(=O)O)C1",4.06921155046023,null,"O=C(CCS)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O",3.96246034031137]
[null,null,"C=CC1C(=O)CC(=O)N2CCCCC[C@@H]12",3.68544496599817,null,"[N-]=[N+]=NCCCCNC(=O)[C@@H]1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]12",4.61202256994483]
[null,null,"O=C(O)[C@H](C1=CCCc2ccccc21)N1CCCCC1=O",3.0657297682746,null,"CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1",3.67419354592931]
[null,null,"CCCCc1cccc(C(N)=O)c1",1.52582051923959,null,"O=C1Oc2ccc(F)c(F)c2C/C1=C\\O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O",5.49669163800759]
[null,null,"Cc1cccc(C(/N=C\\Cc2ccccc2)C(=N)N)c1",3.09193708493427,null,"O=C(O)C(=O)CC(O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1",2.6363387060643]
[null,null,"Oc1ccc([C@H]2CCCN2)cc1F",2.74240602259138,null,"CC(C)C[C@H](Cl)C(=O)O",3.00487863059246]
[null,null,"CC/C=C/CC1=C(C(=O)c2ccccc2)C=CC1",2.81257104729368,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1",3.9370410619529]
[null,null,"O=C1C=C(C(=O)Nc2ccccc2)CC=N1",2.59939329140184,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1",4.15529279762923]
[null,null,"O=C(O)c1ccc(-c2ccccc2)cc1O",1.52016693688679,null,"[NH3+][C@@H](Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O",3.54685130673614]
[null,null,"O=C1CC(c2ccccc2)CCO1",2.45525658611037,null,"O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12",4.58160269830411]
[null,null,"CC/C=C/c1ccc(-c2ccc(S(O)(O)O)c(C(=O)O)c2)cc1",2.43678153121559,null,"CCC[C@H]1c2ccccc2C[NH2+]N1C(=O)/C=C/C1C[C@@H](Cc2cnc(N)nc2N)CC(OC)[C@H]1OC",5.0391303339764]
[null,null,"CC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1",1.67244847534833,null,"O=C(Nc1ccc(Oc2ccncc2)cc1)c1ccnc(N2CCOCC2)c1",2.11303590425487]
[null,null,"CC1=CC2[C@H](/N=C/C=C/c3ccccc3)C(O)=CCN2CC1",4.12894629641398,null,"Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O",2.09119641494153]
[null,null,"O=C1NC(=O)c2cc(O)cc3cccc1c23",2.26429309073294,null,"CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1C=C1",3.51269425949622]
[null,null,"CCCC/C=C/C/C=C/c1cccc(N)c1",2.40607088337508,null,"O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1",2.33343330925951]
[null,null,"CC1NC(=O)C[C@@H]2C(=O)N=CC=C12",4.31423841038989,null,"N=C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)[NH2+]1",4.53962045743514]
[null,null,"CCC1=CC[C@H](C(=O)O)C=C1",3.67681725337043,null,"CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1",2.51039746658601]
[null,null,"CCc1cccc(C2=CC=NC(=O)C2)n1",2.99781683973414,null,"C[C@H](O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1",2.95422880676864]
[null,null,"C=CC/C(C)=C/c1ccccc1CC(=O)O",2.55921071311057,null,"CNS(=O)(=O)c1c(C)cc(C)cc1C",2.01031904723059]
[null,null,"CCOc1cccc(-c2cc(=O)ooc2=O)c1",2.62029831260978,null,"[NH3+]Cc1ccc(-c2ccccc2)c(Cl)c1",2.31914277891125]
[null,null,"C=C/C=C/C(/C=C/C)[C@H](CCc1ccccc1)CC(=O)O",3.67135414522002,null,"Cc1ccc2cc[nH]c(=O)c2c1",1.91737640303679]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O",3.87653856144731]
[null,null,"C/C(CC(=O)O)=C1/C=CCCC1",3.35351638658266,null,"CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(=N)N",3.61238015426903]
[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"CC(C)n1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21",2.48166495844159]
[null,null,"Oc1cccc2cccc(O)c12",1.85605830348928,null,"O=c1[nH]cc(Br)c2sc(-c3ccncc3)cc12",2.68352843427383]
[null,null,"N[C@H](C(=O)C(=O)O)c1cccc(O)c1",2.7902023676302,null,"CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1",4.01436212165252]
[null,null,"CC1=NC=C(NC(=O)c2ccccc2)C1",2.5971027073549,null,"O=c1[nH]c2cc(Nc3ccc(F)cc3F)cnc2n1Cc1ccccc1",2.2290873356175]
[null,null,"Cc1ccnc(CCC(=O)O)c1",1.93835554742182,null,"CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1C=O",2.75067534989691]
[null,null,"CCCCc1ccn([C@@H](C(=O)O)c2ccccc2)c(=O)c1",2.65703925980002,null,"O=C(O)CC[C@H](O)C(=O)O",2.53693243759487]
[null,null,"Cc1ccc(C2=CC=NC(=O)[C@@H]2N)cc1",3.19957575016283,null,"Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1",2.49485256638673]
[null,null,"C/C=C1\\C(=O)OC(=O)Cc2cc3ccccc3cc21",2.64433868711426,null,"NC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O",4.98833293452932]
[null,null,"OCCCc1ccccc1",1.30451923404951,null,"C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)N=O",3.88109494316898]
[null,null,"N[C@H]1c2ccccc2CC[C@H]1O",2.89311985979795,null,"Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1",2.46788030613661]
[null,null,"O=C(O)/C=C/c1ccccc1",1.53542663902675,null,"CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@H](C=O)CC(=O)O",4.09036006165266]
[null,null,"C/C=C/C(=N/C(=O)c1ccnnc1)c1cccc(C/C=C\\C(=O)O)c1",3.16209695665334,null,"COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O",3.67256376053618]
[null,null,"C/C(=C\\C(=O)O)c1ccccc1",1.79494715581343,null,"COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1",1.76495003987906]
[null,null,"CCCC[C@@H]1[C@@H]2CSC[C@H]1OC2=O",4.755617941002,null,"CNc1nccc(C2=CC(NC(=O)c3ccc(N4CCCCC4)cc3)C(=O)N=C2)n1",3.3351431514029]
[null,null,"c1ccc(-c2ccccn2)cc1",1.29246848448475,null,"COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1",2.82786203099123]
[null,null,"C=NC(=N)c1cc2c(cn1)=C(NC)CC=CC=2Cc1cccc(C)c1",3.70168937268801,null,"C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O",5.224216268668]
[null,null,"Cc1c(O)c2c(N)ncc(Cc3ccccc3)c2c2ccsc12",2.62991459814865,null,"CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C",6.45758086449831]
[null,null,"NC1=CC=C2C3=C(CCCN13)N=C1C=CC=C[C@H]21",4.38169440402303,null,"Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1",3.80265932610768]
[null,null,"C/C=C1\\CCC[C@H]2C[C@H](CCC(=O)O)C3/C(=C/Cc4ccccc4)NCNO[C@H]3[C@H]12",4.84062669242058,null,"Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1",3.26240082614266]
[null,null,"CC/C=C(\\C)CC(=O)CC1=C2C=C[C@@H]3C[C@@H]3CC2=C2C=CC=C3NC(=O)C(=O)N1C32",5.02990334199772,null,"Nc1ncccc1NCc1ccccc1",1.66707682509762]
[null,null,"Cc1sc(-c2ccccc2)c2c1C(/C=C/c1ccccc1)=CN(N)N2",2.95741751647169,null,"COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1C[NH2+]CCO1",4.06962429902956]
[null,null,"Cc1ccc(Cc2cccc(C(N)=O)c2)cc1",1.53202812030209,null,"O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12",1.88910900504755]
[null,null,"CC(C)CCCC[C@@H]1CC[C@H]2[C@@H]1C[C@@H](c1cccnc1N)C(O)[C@@H]2/C=C/C(N)=O",4.45106220769481,null,"O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2",2.91422559146183]
[null,null,"O=C1N=Cc2cccc3c2[C@@H]1CCC(Cc1ccc(-c2ccccc2)cc1)=C3",3.1940149714671,null,"C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O",3.58618243770784]
[null,null,"Cc1cccc(-c2cnc(N)c3c(C)cccc23)c1",2.00964894352451,null,"O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=N[C@H](Cc4ccccc4F)CN3)cc2)S(=O)(=O)N1",4.17317033891358]
[null,null,"CNC(=O)c1ccc(/C=C/c2cc3c4c(cnc5c4c2CCC5O)C=CN=C3)cc1",3.81607896042147,null,"C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1",2.586492725043]
[null,null,"Cc1ccc(-c2ccccc2)cc1",1.06977983098048,null,"O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cc(=O)[nH]c2ccc(Cl)cc12)c1ccc2[nH]c(=O)cc(O)c2c1",3.00851713798501]
[null,null,"Cc1cnc(N)c([C@@H]2C=C[C@H](c3ccc(C)nc3)c3ccccc32)c1",3.53056528117309,null,"Cc1cc(=O)n2nc(NCc3cccc(Br)c3)nc2[nH]1",2.74066235409589]
[null,null,"Cc1cc(C2=CC=CC=c3c2cc2cnc(N)c4cccc3c24)cnn1",3.30270479310738,null,"CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@](NC(=O)OCC(=O)O)(CC4)[C@@H]3C2=O)cc1",4.23214073813913]
[null,null,"C/C=C/C(C)CCCCc1c(O)c2c3c(cccc3c1CC(N)=O)[C@@H](C(C)C)C=C2",4.13070920841119,null,"CC[C@@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O",4.06776751123947]
[null,null,"Nc1cc2c(cn1)=C(/C=C/c1ccccc1)CC=CC=2",3.08568763372259,null,"OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)c2nnnn21",4.22411395201974]
[null,null,"C1=C(c2ccncc2)CCOC1",2.5373723306386,null,"NC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3)cc1NCc1ccccc1",2.3468690831242]
[null,null,"O=C1Cc2cc(-c3ccncc3)c3ccccc3c2C=N1",2.62722327303762,null,"N=C1N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1",3.77292098214939]
[null,null,"CCC/C=C\\C=C\\CCC1=C2C[C@H](O)CCC2=CC1",3.92289467178653,null,"COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1",4.14270507348296]
[null,null,"C/C=C(\\C)c1cccc(-c2cc3c4c(c2)CC(=O)N=C4C(N[C@@H](C)CCC)=NC3)c1",3.76317004483402,null,"CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C",3.38595926359012]
[null,null,"Cc1ccc2c(=O)n3ccc4cccc(c2c1)c43",2.11507903545937,null,"N#CC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2CCC[C@]12Cc1ccc(C#N)cc1",3.3871300897787]
[null,null,"Oc1cc(-c2ccc3ccccc3c2)cc2c(-c3ccccc3)ccnc12",2.04714346183802,null,"CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC(C)C)[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C)C(C)C",4.40092136426608]
[null,null,"C/C=C(/C)CCCC(=O)NCCCN(C)CC",2.40534618050276,null,"NS(=O)(=O)c1cccc(F)c1",1.64331174213277]
[null,null,"N=c1cc(/C=C/[C@H]2CCCNC2)ccn1C(N)=O",3.76425967338186,null,"O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1",2.37589999007454]
[null,null,"CCC[C@@H]1Cc2ncc3c(N)c4cc(C)ccc5cc6ccc(c2c6c3c54)O1",3.44623198310339,null,"Cc1ccccc1-c1cc(Nc2nccs2)ccc1C",1.97485319592194]
[null,null,"NC(=O)CCCCCc1cc2c(c(N)n1)C(c1cccnc1)=C1CC=CC=C12",3.16788104893616,null,"COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2",2.18757837732629]
[null,null,"Nc1ncc2ccccc2c1C(=O)O",2.03238472770397,null,"O=C1NC(O)=CCN1Cc1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)nn1",4.40826939436216]
[null,null,"C=C/C=C/[C@@H](CN)c1ccc(C/C=C/Cc2ccccn2)c(N)n1",3.88324423611339,null,"CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)OP(=O)(O)O)C(=O)O",4.36676829080099]
[null,null,"Cc1ccc(C)c(C2=CC(=O)C=C2)c1",2.31679537859154,null,"O=C(O)/C(C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)=N/O",4.21864258536323]
[null,null,"Nc1cnccc1-c1ccccc1",1.72075311033271,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CC[NH+](CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@@H]1O",4.84466858450388]
[null,null,"CN1c2nc3c(cc2C=C2C=CC=CC21)-c1ccccc1CN3",3.85973831900631,null,"CC1(C)S[C@@H]2CS[C@@H](CS)[N@@H+]2[C@H]1C(=O)O",6.02264004788455]
[null,null,"C/C=C/CCc1nc(CCC)cc2c(CNc3ccccc3)cc(N)cc12",2.71679755947115,null,"Oc1ccc(-c2ccnn2-c2ccccc2Cl)c(O)c1",2.21651255652504]
[null,null,"CC1=Cc2cnccc2-c2cnc3c(c2=C1)=C(NO)SC=C3",4.08213633795598,null,"[NH3+][C@@H](CS)C(=O)O",4.98509860314479]
[null,null,"Cc1ccc(C2NC(=O)Cc3c2csc3-c2ccc(F)cc2)cc1-c1ccccc1",2.99477285962571,null,"CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(C#N)c3)c(C(F)(F)F)c2)cc1",2.57020181895328]
[null,null,"Cc1scc2ccc3c(c12)CCCCCC3",2.46144012837615,null,"COC(=O)N1CCCc2cc(N)ccc21",2.15196059133139]
[null,null,"Nc1ncc2ccc3cc4c5c(c6ccccc6oc4c4cnc1c2c34)CNCC5",2.98686003100958,null,"O=C(O)c1cccc(-c2ccccn2)c1",1.56819823508298]
[null,null,"C=COc1ccc2cc3ccc(Nc4ccncc4)c4c3c(c2c1)C(=O)NC4=O",2.88748525119155,null,"COc1ccc(OC2CN(c3ncnc4c3c(CC(C)C)nn4C)C2)cc1",2.57778628572466]
[null,null,"C[C@H]1C=CCC[C@]1(C)c1ccc(C2=C(N)N3C(=O)N=CCC3=C3CC=CC=C32)cc1",4.59091920474716,null,"CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O",4.99697170571745]
[null,null,"C[C@@]12CC=CCC[C@@H]1C1=C(C2)C2=CC=NNC2=NC(CCCCN)=C1",4.95251269950818,null,"O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Br)cs2)cc1",3.18393414482587]
[null,null,"CN(C)CC1=CC=C([C@@H]2C(=O)OC(=O)c3nccc4cccc2c34)CC=C1",3.88561564614399,null,"O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1",2.23904965578382]
[null,null,"CCc1cccc(-c2cccc(-c3ccccc3)c2)c1",1.46887224910721,null,"O=C(CNS(=O)(=O)c1ccc(F)cc1)NO",1.96448371685101]
[null,null,"C=CC(/C=C/CC)c1cc(/C=C/c2ccccc2)ccc1OC(=O)NCC",3.29163003175837,null,"Nc1c2nc[n+]3c-2ncn1[C@@H]1C[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",7.82341726920337]
[null,null,"CNC(=O)C[C@@H](C1=CC(C)C(=O)NC1=O)c1ccccc1",3.47968631264347,null,"O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1",2.06068295226071]
[null,null,"O=C1C=Cc2ccc(-c3ccccc3)c3c2[C@H]2N1C2(O)C=C3",3.9910706047947,null,"CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O",3.05737183692908]
[null,null,"NN1N=c2cnccc2=C2c3ccc(-c4ccccc4)cc3NC21",3.43864313384762,null,"CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C",3.44074457920158]
[null,null,"O=C1Cc2ccc(C[C@@H]3CC=CCC3)cc2C2C=CC=CN12",3.92993243176901,null,"Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1",2.56783091897776]
[null,null,"O=C1Cc2c(cc(/C=C/c3ccccc3)c3ccccc23)C(=O)N1",2.33418445234166,null,"CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2N=C1N)C1CCCCC1",2.59374605450991]
[null,null,"C1=Nc2ccc(-c3ccccn3)c3cccc1c23",2.49153337470986,null,"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12",2.36637120663906]
[null,null,"NC(=O)c1ccc2c3c(ccc2c1)C[C@H]1COC(=O)CC1C3",3.35576157800738,null,"CN1C(=O)NS(=O)(=O)c2ccccc21",2.69413726585408]
[null,null,"C=C/C=C/C=C/Cc1cc(CO)c(NC(=O)C[C@@H]2CC=NCC2)cc1OC/C=C/C",4.04533649542857,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC/C=C/CC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O",4.93712085878843]
[null,null,"c1cncc(Cc2ccncc2)c1",1.7907427085887,null,"c1ccc(-c2nsc(N3CCC[NH2+]CC3)n2)cc1",3.34600516958165]
[null,null,"C[C@@]12C=CCc3cccc(c31)-c1cccc3c1[C@H]2C(=O)NC3=N",4.10172934244581,null,"CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C",3.63234790668935]
[null,null,"CNC(=O)C1=CC=C[C@H]2C(=C1)C(=O)Nc1c(O)cccc12",3.76739753880915,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1",3.90629928352956]
[null,null,"CC(=C=CC1=C(c2ccccc2C)C(=O)N(C)C1=O)/C=C/C/C=C/CN",3.45661410484827,null,"CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O",4.80189547366038]
[null,null,"NC1=NC(=O)c2cccc3c2C1=NC(=O)[C@@H]3c1ccccc1",3.28057368085336,null,"COc1cc(N)c(C(=O)O)cc1OC",1.74991052332207]
[null,null,"C=C(/C=C/c1ccccc1)NC(=O)c1ccccc1C/C=C\\C=N",2.85395588091309,null,"N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(=N)N3)c2)nc1",4.12719322371197]
[null,null,"N=C/C=C/Cc1cccnc1",3.00347822091261,null,"[NH3+][C@@H]1CCCC[C@H]1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1",3.59706116068063]
[null,null,"N=C[C@@H]1NC(=O)C2=C3NCCCC4=C3C(=C3CCC[C@H]5S[C@H]1C2=C35)CCC4",5.15398312607206,null,"Cc1cc2cc(NC(NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1",3.74750755996764]
[null,null,"CCc1ccc2c3cccc4c3c3c5c(ncc1c52)N(CN)[C@@H]1C=CC=C(C=31)[C@H]4C",4.31395704325188,null,"Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl",1.99441204137652]
[null,null,"C/C=C/NC(=N)c1sc(/C=C/c2ccc(CN3CCNCC3)cc2)c2ccccc12",3.13733137539553,null,"Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H]([NH3+])CC2)n1",3.18746967193801]
[null,null,"CCc1ccc2ccc3c(C(C)C)c4cc(C)nc(N)c5nc6ncc1c2c6c3n45",3.23077158929927,null,"O=C([C@@H]1CCCN1C(=O)CCn1c(=O)c(-c2ccccc2)nc2ccccc21)N1CCCC1",2.71565036631747]
[null,null,"CC1CCc2c(/C=C/CC3=CC=C(C=O)S3(=O)=O)cc(N)c3c2[C@@H]1CCC3",4.65168717282638,null,"O=C(NCc1ccccn1)c1cc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)ccc1F",3.82506252203485]
[null,null,"Nc1cc2cccc(-c3ccccc3)c2cn1",1.85028565876363,null,"O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1",3.14864934552861]
[null,null,"C/C=C(\\CC)c1cccc2c1ncc1c(O)c3nccc(-c4ccccc4)c3cc12",2.77958596907771,null,"COc1cccc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)c1",2.26191538317553]
[null,null,"CC1=C2CCCCC3=C2C2C(=C1)C=c1ccc(-c4ccccc4)c(N)c1=C2C=C3N",4.01400734238433,null,"CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F",2.89044385408556]
[null,null,"O=C1N=C/C(=C\\CC2=CCNCC2)c2cc(Cl)ccc21",3.40255876621371,null,"O=C(NC[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1Cl",2.03699060284432]
[null,null,"O=C1C(c2ccc(-c3ccccc3)cn2)c2cccc3c2N1C[C@@H]1C[C@H]31",3.60035391302066,null,"NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1",1.57406142538228]
[null,null,"C(=CC[C@H](c1ccccc1)c1ccncc1)=C1C=CC=CC1",3.56406698754667,null,"COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1",3.54580472182251]
[null,null,"Cc1cccc2c(C)c3c(N)cc4c5cc6c(cc5ccc4c3cc12)CCCC6",2.56586547097177,null,"Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1",1.93204125121682]
[null,null,"C=C/C=C/[C@@H](C/C=C/C/C=C/CN)C(=O)N=C(N)N",4.29509550556813,null,"CCC(=O)N1CC(NC(=O)COc2ccc(Br)cc2C(=O)N2CC=C(c3ccccc3)C2)C1",2.57228918435593]
[null,null,"O=c1[nH]sc(-c2ccccc2)c1/C=C/c1ccccc1",2.39754786840317,null,"c1cncc(N2CCC[NH2+]CC2)c1",3.55695454290823]
[null,null,"C/C=C\\Cc1cc2c3c4c(cc5c(c14)CCC/C5=C(\\C)CC)C[C@H](N)C3=C(O)CC2",4.29530380049013,null,"COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1C[NH2+][C@H](COC(=O)NCc2ccccc2)CO1)C(c1ccccc1)c1ccccc1",4.12126197074253]
[null,null,"O=C1NC(=O)C2=C1C=C1CC=CCC1=CC2",3.70095115093361,null,"O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn([C@H]4CC[NH2+]C4)c3)c2)c1)Nc1ccccc1Cl",3.58354337805257]
[null,null,"CCC[C@H]1C=C[C@@H]2c3c(cccc31)C1CC=CC=C1[C@H]2C[C@H](C)C#N",4.84939142901553,null,"CO[C@@H]([C@@H]1O[C@H](C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO",4.72219492532844]
[null,null,"C=CCCc1c(C(N)=O)c2cc(NC(C)=O)c3cccc4cc5c(c1CCC5)c2c43",2.97115783364316,null,"CC(C)c1ccc(C(=O)Nc2cc(C[NH+]3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12",4.26611876006994]
[null,null,"C/C=C/Cc1cccc(C(CCc2ccccc2)C(=N)N=C(N)N)c1",3.22727391706349,null,"COc1cc(/C=C/C(C)=O)ccc1O",1.98312269095529]
[null,null,"NC(=O)Cc1cccc2c3c(c(O)cc12)CCC(c1ccccc1)=C3",2.56685123617664,null,"CCC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CC[NH+](C)CC5)cc4OC)nc32)c1",3.34701406706565]
[null,null,"NC(=O)Cc1c2ccccc2cc2cc3ccccc3cc12",2.06851830910983,null,"COC(=O)c1ccccc1-c1cccc(C(=O)O)c1",1.59330496674657]
[null,null,"O=C(Cc1ccccc1)Nc1ccc2ccc(-c3cccs3)cc2c1",1.84660695343235,null,"O=C(O)[C@@H]1COc2ccccc2O1",2.45142348620884]
[null,null,"COc1cc(C2CCOCC2)ccc1CC(=O)NCc1cccnc1",2.17896777990688,null,"Nc1nnc(-c2cnccc2N)s1",2.66944765021672]
[null,null,"C1=CCC2=NC=NC=C(/C=C/Cc3cccnc3)C2=C1",3.74992271846836,null,"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(C[NH+]2CCOCC2)c1",3.1113403474524]
[null,null,"COc1cc2c3ccccc3c3ccccc3c2cc1O",1.82178964817491,null,"O=C(O)/C(O)=C/C(=O)c1ccccc1[N+](=O)[O-]",2.35901735107132]
[null,null,"CCc1nccc2c(-c3cccc(C)c3)c(N)nnc12",2.51761539053313,null,"COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)CNC(=O)[C@@H](NC(=O)Cc1cccc2ccccc12)C(C)C",3.56896170233947]
[null,null,"C[C@@H](c1ccccc1)c1cccc([C@H](C(=O)O)c2ccccc2)c1",2.65152243427075,null,"Nc1nc2ncc(CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1",5.24622633480143]
[null,null,"C=CCc1ccc(C2=C(Cl)C3=NC=C4CCCC4=C[C@@H]3C=C2c2ccccc2)cc1",3.72231311764356,null,"Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CC[N@H+]3C)cc2)n1",4.18353709731929]
[null,null,"Nc1ncc2ccc3nc4ccccc4cc3c2c1N",2.37005346117393,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O",3.48870708282871]
[null,null,"CCc1ccc2c(c1)S[C@H](O)[C@@H]2c1ccccc1",3.20350136447949,null,"N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1",1.68974473452597]
[null,null,"C/C(=C\\[C@@H]1C=CC=CS1)C1=CC(=O)N=C1",4.85371633283597,null,"CC(C)Oc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1",1.95937131273986]
[null,null,"CCc1cc(C2=NC(N)=C3C=CC=C4C=C(Cc5ccccc5)C=C2C43)cs1",3.93981774503793,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O",6.22822228790645]
[null,null,"C[C@H]1NC2=C(C=C1[C@@H]1C=CCCC1)C(=O)c1cccc3c(C(=O)O)c(O)cc2c13",4.08768815976345,null,"O=C(O)/C=C/c1ccc(Cl)cc1Cl",1.90702260715168]
[null,null,"Cc1ccnc2c(O)c3ccc(-c4ccccc4)cc3cc12",2.07563609757137,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O",4.20001145836737]
[null,null,"O=C/C=C/Cc1cccc2ccccc12",2.16953801390881,null,"C=CC(=O)Nc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12",2.80230552575289]
[null,null,"Cc1cccc2c1-c1cnc3c4c5c6c(cccc6c(c14)S2(=O)=O)CCC[C@H]5C=N3",4.04737020710582,null,"O=C(O)C1CC[NH+]([C@H]2[C@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)CC1",4.85378763014022]
[null,null,"Nc1ccc2c(c1)-c1ccccc1CC2",1.85725060132139,null,"CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCC1",3.39687131365842]
[null,null,"CC1=C2COC(=O)c3c(N)nc(/C=C/C=C/C=C/c4ccccc4)c(c32)C1",3.42046619852441,null,"N=C1N[C@](c2ccc(OC(F)F)cc2)([C@@H]2C[C@H]2C(=O)c2cncc(Cl)c2)CO1",4.24349489390157]
[null,null,"C=CCc1cc2c(C=O)c3nc4ccccc4cc3cc2cc1CC1C=CCCC1",3.5551003554058,null,"O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1",1.72950115563836]
[null,null,"Cc1nc(=O)c2c3n1CCC=3C=Cc1cc3c(cc1=2)CC=CC=3",4.00968144920804,null,"[NH3+][C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1C[NH2+][C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1",5.08491708286254]
[null,null,"N=C(N)C1=CSCC(c2ccccc2)=C1",3.09336174134416,null,"CN1C(c2cccc(-c3ccccc3)c2)=NC=C(O)C1O",3.08105053750537]
[null,null,"NC(=O)CCC(/C=C\\Cc1ccccc1)C1=CC[C@H](c2ccccc2)CC1",3.43887827363097,null,"O=C(CC(=O)Nc1cccc(C(=O)O)c1)NCCC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1",2.82005278155862]
[null,null,"CCCCNC(=O)/C=C(/O)c1ccc(C(C)C)cc1OCCC",2.37141010264416,null,"C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12",3.07404422263079]
[null,null,"C[C@@H]1NC2=NCc3c(ccc4c3C=CCC4)C2C[C@@H]1c1ccccc1",4.19119750275548,null,"O=N[N+](=O)c1ccccc1",2.71998749854364]
[null,null,"C/C=C(/C=C/C=C\\C/C=C/CCCC)CCC",3.17555215876363,null,"CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)ncnc21",2.3472664041073]
[null,null,"C/C=C/C1C(=O)OC(=O)Cc2c1cc(CCCCC(C)C)c(O)c2-c1ccccc1",3.48783314761359,null,"Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CC(CO)(CCl)C3)n2)cn1",3.14979404349506]
[null,null,"O=C(O)c1ccc2c3ccccc3c3cc(O)c(Cc4ccccc4)cc3c2c1",2.11009459185089,null,"CC[C@H](C)[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])C(C)C",4.27541838049382]
[null,null,"CCc1cc2c3ccccc3cc3c2c2c(cc(C(=O)O)cc12)[C@@H]1CCCC[C@]31C",3.5151921922248,null,"CC(C)N1C=CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21",2.93305641254058]
[null,null,"O=c1oc2cccc3cc(-c4ccccc4)c4cccc1c4c32",2.02756963722722,null,"CCC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1",3.20970916323477]
[null,null,"NC(=O)/C(=C\\C=C\\Cc1ccncc1)C(=O)O",2.86176805483564,null,"COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)c(F)c1F",4.81324245137989]
[null,null,"CCN1C=C(C/C(=C/N)[C@H](N)[C@H]2CC=C(C(=O)NC)CC2)C=C(c2ccncc2)C1",4.53508753474822,null,"O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1",2.05445206688623]
[null,null,"Cc1c(Cc2ccccc2)ccc(C(=O)O)c1C",1.76044250291499,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2[NH2+][C@H]12",5.57778644373526]
[null,null,"CCC[C@@]1(C)Nc2c(O)cc3ccc(C(C)C)cc3c2C1c1ccccc1",3.54572563436484,null,"CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1",2.49003258795598]
[null,null,"C[C@@H](C[C@@H]1C=CCCC1)c1ccnc(-c2ccccc2)c1",3.18451349669413,null,"CC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O",2.81200989193542]
[null,null,"O=C(Nc1cccc2ccccc12)c1ccc(O)c(C(=O)NCc2ccccc2)c1",1.82515466934296,null,"Cc1ccc(NNC(=O)[C@@H](O)[C@H]([NH3+])CC2CCCCC2)cc1",3.47936941210877]
[null,null,"C/C=C\\CC1=CC=C/C(=C/C=C\\CC)c2cc(C(=O)O)c(-c3cccc(C)c3)cc21",3.18878679291918,null,"CC(C)C[C@H](NC(=O)[C@H](C[NH3+])N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O",3.88482718312391]
[null,null,"CC1=CCc2c(C)c(C)cc3c2c1cc1c3c(C)cc2ccc3c(O)cccc3c21",2.96081557119972,null,"O=C[N+](=O)CCCP(=O)(O)O",4.09663330333019]
[null,null,"C/C=C/C1=C(CC)N=c2c(O)c(O)c3cccc4c(CCC)c5cccc1c5c2c34",3.36559566169746,null,"CCCC[NH+]1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1",3.12831441178999]
[null,null,"CCC[C@H]1C=C2O[C@H]3CC=CC[C@@H]3c3cc(-c4ccccc4)cc(c32)C1",4.02294032660707,null,"Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.73260936782872]
[null,null,"[O-][n+]1ccc2c(-c3ccccc3)c(-c3cccc(F)c3)sc2n1",2.74633563979358,null,"COc1cccc(-c2cccc(CCc3cccc(=N)[nH]3)c2)c1",2.39413081774995]
[null,null,"C/C=C/[C@H]1C=Cc2cc3c(c(CC)c2C1)[C@H](C)[C@H]1CCCCCC[C@H]1/C3=C/C(=O)O",4.70819774914914,null,"[NH3+][C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1",3.17725330576988]
[null,null,"C=C/C=C/C(=C\\CC)c1cnc(N)c([C@@H](C)CCCC)c1",3.70158541814197,null,"NS(=O)(=O)c1ccccc1",1.36922321282935]
[null,null,"CC[C@H](C)NC(=O)c1cccc(O)c1O",2.32960772818481,null,"O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1",2.38320555500538]
[null,null,"COc1cc2c3c(c1O)C[C@H](C(C)C)C[C@@H]3c1ccccc1C2O",3.76264353825123,null,"CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1",4.79877639118285]
[null,null,"O=C(O)c1ccccc1-c1ccccc1",1.27918392381286,null,"CC(C)(C)n1nc(-c2ccc3ccccc3n2)c(C(N)=O)c1N",2.49106065209471]
[null,null,"CCc1cc(O)c2c(O)ccc(Cc3ccc(C)cc3)c2c1",2.17871715371281,null,"O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCc1ccccc1",2.35267477975446]
[null,null,"CO[C@H]1CC(O)c2c(O)c(C(C)C)cc3c2C1=C(Cc1ccccc1)CC3",3.72743271938508,null,"Nc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O",2.81550750029956]
[null,null,"CCCc1cc2c(O)c(NCc3ccccc3)c(=O)oc2cc1O",2.38050158227056,null,"O=C(O)/C(F)=C\\c1ccc(O)cc1",2.25978304671212]
[null,null,"CCCCC[C@H]1c2ccc3c(c2)[C@@H]3CCC(NC)CNC(=O)c2cccc(c2)[C@H]1C",5.44358133748967,null,"C=C(C)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCCC)C(C)C",3.76343554427225]
[null,null,"Cc1cc2c3c4c(c5ccccc5cc14)[C@H](C)C[C@@H]3[C@H](CC1=CCSC=C1)OC2=O",4.47932102338327,null,"CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1",3.01563916767791]
[null,null,"O=C(Oc1ccccc1)c1cc(O)c2c(O)cc3cc(O)ccc3c2c1",2.2648989281331,null,"COc1cc(C(=O)N/N=C/c2cccc3ccccc23)cc(OC)c1OC",2.01081747032952]
[null,null,"CC(C)c1cccc(-c2ccccc2)c1",1.36156209912592,null,"CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Br)c2)CC(C)(C)C1",2.85728886843756]
[null,null,"Nc1cc(-c2ccncc2)cc2c1CCC[C@@H]2c1ccccc1Cl",2.81287961117311,null,"Clc1cnc(NC2CCOCC2)nc1",2.34896313728688]
[null,null,"CC1=C(c2ccccc2)C(Cc2ccccc2)=C[C@H]1C(=O)O",2.85265719733688,null,"C[NH+](C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1",3.55337883467148]
[null,null,"C=CC[C@@H]1C(=O)C2=C3C([C@@H]4CCCC[C@@H]4C4CCCC[C@@H]1[C@]34C)S(=O)(=O)C2C(=O)O",5.15169229882007,null,"O=P(O)(O)OC[C@@H](O)[C@@H](O)CO",3.59110637563506]
[null,null,"Cn1c(=O)[nH]c2cc3c4c(c5ccccc5c3cc2c1=O)CCCC4",2.42590700540741,null,"Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br",2.701548964781]
[null,null,"Cc1ccc(-c2[nH]c(=O)c3ccc([C@H](O)c4ccccc4)c(O)c3c2O)cn1",3.05596514333275,null,"Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1",1.94223306242973]
[null,null,"Cc1cc2c3cc4c(nccc4c4c3c1CC=C4)/C=N/CCCCC/C=C/2",4.70861653929229,null,"CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@@H](NC(=O)c2nccnc2C(=O)O)CC1",2.76189256301884]
[null,null,"CCCN1C(=O)[C@@H]2CCCC(Cc3ccccc3)N[C@H]2c2ccc(O)c(O)c21",3.68747445573214,null,"COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)=N2",3.06928820258875]
[null,null,"CC(C)Cc1ccc(CCCCc2ccccc2)c(O)c1O",2.06935263758378,null,"O=C1NCCc2ccccc21",1.93561524014338]
[null,null,"C[C@H](/C=C/c1ccccc1)c1cc(O)c2[nH]c(=O)ccc2c1",2.98267697755666,null,"OCCOCCOCCOCCOCCOCCOCCOCCOCCO",1.9987112808877]
[null,null,"CCC1=CC=CC=C(c2cc(O)cc(-c3ccccc3)c2)[C@H]1c1ccc(C)cc1",3.06831139903399,null,"CSc1nn(C(N)=O)c(N)c1C(N)=O",3.1097613549229]
[null,null,"CCCC[C@@H]1CCCc2c1cc(C[C@H]1CC[C@H](c3ccccc3)CC1)c(O)c2C",3.02548722320981,null,"CC[NH+]1CC[NH+](Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1",3.8807618825752]
[null,null,"CCC(=COc1c(O)ccc2c1ccc1c(CC)c(-c3ccccc3)ccc12)CC",2.74429746744302,null,"O=[N+]([O-])c1cccnc1Nc1ncc(C(F)(F)F)cc1Cl",2.41957884310423]
[null,null,"C[C@H](CNC(=N)/C=C/C=C\\C1=CC=CC1)Cc1ccc2ccccc2c1",3.59768762111176,null,"CCNC(=O)c1cc2c(-c3cc(OCC[NH+]4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1",3.67460282947652]
[null,null,"CCCCc1ccc2c3c(cc4c2c1C=CC=C4)[C@]1(C)C[C@H](C3)NC(=O)[C@H]1C",5.18741273149783,null,"CC1C(=O)C=CC=C1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C",5.25300207850939]
[null,null,"CCCCCC1C=c2c(=O)oc3c4c(ncc(c24)NC1=O)CCC=3c1ccccc1",3.87671238217213,null,"O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O",3.82564936176667]
[null,null,"CCCCC1=C2C=C(CC(C)C)[C@H](c3ccccc3)[C@@]3(C)C[C@@H](C)N=C(OCC1)C23",4.5611304188324,null,"CO[P@](=O)(O)[C@@](O)(c1ccccc1)[C@H]1SC(CCO[P@](=O)(O)OP(=O)(O)O)=C(C)N1Cc1cnc(C)nc1N",4.91300543036073]
[null,null,"Oc1cc(CCc2ccccc2)cc(-c2ccccc2)c1",1.65355056832298,null,"CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1",2.34837752182491]
[null,null,"CCC[C@@H]1CCC(=O)Oc2c(O)cccc21",3.01650693088307,null,"CC1(C)c2cnc(Nc3cccc(C[NH+]4CCCC4)c3)nc2N([C@H]2CCc3c(O)cccc32)C1O",4.59922193870733]
[null,null,"CC1=CC2=c3c(c(=O)[nH]c4ccccc34)=c3ccncc3=CC2=C2C=CC=CC12",4.1113627435718,null,"CN1C(=N)N[C@@]2(C1=O)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12",4.64324156511304]
[null,null,"C=CC(C)Nc1cc2c(cc1OC)[C@]1(C)C[C@@H](CO)CC[C@@H]1[C@H]1C=CC=C(C)C=C21",4.82218345634631,null,"CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1",2.68825757477754]
[null,null,"Cc1ccc2c3c1=C1C=C(O)C=C4C(O)=C(O)C5=C(C=3C(=NC5=O)[C@H](CCO)C2)C41",4.83968697883354,null,"COc1ccc(-c2ccc3nnc(C)n3n2)cc1OC",2.08188421644406]
[null,null,"C[C@H]1CCOc2c1cc(-c1ccccc1)c1cc([C@@]3(C=O)C=CCCN3)cc(O)c21",4.16016606181952,null,"C[C@@H](O)O[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1",4.33862874939391]
[null,null,"C[C@H]1Cc2c(cc(CC(=O)O)c(O)c2-c2ccccc2)[C@@](C)(c2ccncc2)C1",3.50961292524188,null,"COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)n2CC(=O)O",2.36856414316283]
[null,null,"C=CC/C=C/C(CCc1ccc(F)cc1F)=C1/C=CC(CC2CCCCC2)=CN=C1",3.48730427146498,null,"O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2",2.67153880719039]
[null,null,"CCCCCCCc1cnc(C(C)c2ccccc2)cc1CC1=NCC=CN1",3.50939485573211,null,"CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)C2C=Nc3ccccc3C2=O)cc1O",3.35021059599088]
[null,null,"O=c1[nH]c([C@H]2CCC=C(F)C2)cc2c(-c3ccccc3)cc(-c3ccccc3)cc12",3.10471643932188,null,"Nc1ccc2cc(-c3ccsc3)ccc2n1",2.13816189597026]
[null,null,"CCc1cc(-c2ccc(C)cc2)c2c(c1)[C@@H]1Cc3ccccc3NC1=NC2=O",3.17089352156492,null,"CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(=O)O",3.75406691071506]
[null,null,"Cc1c([C@H](C)c2ccc3ccccc3c2)cc(C(N)=O)c2ccccc12",2.64676499281545,null,"CNc1nc(=O)c2ncn(C)c2[nH]1",2.89864359616267]
[null,null,"CC(C)c1cccc(-c2ccccc2)c1",1.36156209912592,null,"OC[C@H]1[NH2+]C[C@@H](O)[C@@H]1O",5.86990914906427]
[null,null,"C[C@H]1NC(c2ccccc2)Cc2cc(Nc3ccccc3)c(O)cc21",3.08366317369153,null,"CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F",3.14539584608393]
[null,null,"CCc1cc(O)cc(-c2cccnc2)c1",1.94691308302574,null,"[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O",6.4203772801245]
[null,null,"C=CCCCNC(=O)C1C=C(C)C=c2cc3c(cc2=C1)[C@H](C1=CCNCC1)CCC3",4.43545943051979,null,"[NH3+]CCCCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1",3.7708664010118]
[null,null,"CCC[C@@H]1C[C@H](c2ccccc2)[C@@H](O)c2c(O)cccc21",3.38556899304011,null,"[NH3+]CCCCCCC(=O)NO",3.1645234132203]
[null,null,"CCCC(/C=C/C=C(\\C=N)Cc1ccc(C)cc1)c1cccc(C(N)=O)c1",3.38084097607721,null,"CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1",2.29203712193875]
[null,null,"Cc1c2c(cc3c(-c4ccccc4)c4c(c(O)c13)C=CCC4)[C@H]1CC=CC[C@H]1CC2",3.83898160920317,null,"C[C@@H]1O/C(=N\\OC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O",3.81542993943323]
[null,null,"C=C/C(=C\\C)c1cc2c(c(O)c1OC)N[C@@H]1c3ccccc3[C@@H]3[C@@H](CC)[C@]23C[C@H]1C",5.96294837445993,null,"Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1",2.34348146451563]
[null,null,"Nc1nnccc1/C=C/C(c1ccccc1)c1ccccc1",2.52351933351811,null,"C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12",2.71919574044638]
[null,null,"CCc1sc2c(C)c(O)c3ccccc3c2c1Cc1ccccc1",2.39912176720072,null,"O=C(O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1",2.32634308131306]
[null,null,"CCCc1ccc2c3c1OCC3OCC/C(C(C)C)=C\\2",3.57109659910431,null,"C/C=C\\O[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]2(C(=O)O)C=CC[C@@H]([C@H](O)CO)O2)O1",5.56878607568044]
[null,null,"CCC[C@H]1C=C[C@H](C)C[C@@]1(C)c1cc(CC2CCCCC2)c2c(c1)OC(=O)CO2",4.28907718013473,null,"Cc1ccc(-c2cc3c(N[C@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1",3.018627677334]
[null,null,"C[C@@H]1Cc2cc(-c3ccc(O)cc3)c3c4c5c(cc(c24)[C@H]1C)OCOC(=O)[C@H]5CC3",4.07105298316366,null,"O=C1NC(=[N+]2CCCC2)Cc2ccccc21",3.04613669138761]
[null,null,"C[C@]12[C@@H]3C=C(O)C4=C(O)C=CC5=C6C4=C3[C@@H](Cc3ccnc(c36)C5)[C@H]1CC[C@H]1C[C@H]12",5.44699227381893,null,"CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1",3.47025051540372]
[null,null,"Nc1ccc(-c2ccccc2)cc1C(=O)O",1.5673792445791,null,"CCCNP(:O)OCC",4.45539069352953]
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[null,null,"Nc1nc(-c2ccccc2)cc(Cc2ccccc2)c1/C=C/[C@@H]1C=CC[S@](=O)C1",3.86378303891587,null,"CCC(=O)O[C@H]1[C@H](OC(=O)CC)[C@@H](OC(=O)CC)C(=O)O[C@@H]1COS(N)(=O)=O",4.14534750908633]
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[null,null,"Cc1ccc(-c2ccccc2)c2c3c(cc(CC(=O)O)c12)CCCC3",2.3420146977151,null,"CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1",2.35093576350742]
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[null,null,"CCC1=CC=CC2=c3c(cc4c5c(c(O)cc4c31)=CC(OC)=CN5)[C@@H](C)[C@H](C)C2",4.76893750310304,null,"CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1",3.04760862602432]
[null,null,"COc1c(O)c(C(O)C2C=CCCC2)cc2c1CCCC2",3.77981228081324,null,"CCCCCCCC/C=C/CCCCCCCC(=O)O",2.0334518277801]
[null,null,"C=CC/C=C/c1cccnc1-c1ccc(C(C)C)c(O)c1O",2.95647871658146,null,"C=CCc1ccc(OCCC)c(-c2cc(/C=C/C(=O)O)ccc2O)c1",2.41245980760521]
[null,null,"C/C=C/[C@@H](CC)C(=O)NCC(=O)NC(=O)/C=C/C(c1ccccc1)c1ccccc1",3.25498524845393,null,"C[C@@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O",2.99210943043165]
[null,null,"C=C[C@@H]1CC[C@@H](Cc2ccncc2)c2cccc3c(C(N)=O)c4c(c1c23)CCCC4",3.76562070372934,null,"COc1cccc2c1cc(C(=O)O)c1c(C(=O)O)cc3c(c12)OCO3",2.44785057683598]
[null,null,"CC(C1=CC=C2SCCC2=C(N)C1)c1ccccc1",3.79111453192639,null,"C[NH+](C)CCCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1",3.35223585156125]
[null,null,"C=CCCOC1=CC(/C=C/c2ccccc2)=C(CC(=O)NCc2ccccc2)OC1",2.92662595581511,null,"CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)P(=O)(O)O",3.36585969471316]
[null,null,"C=CC[C@]1(C)C[C@H]2c3c(cc(O)cc3[C@@H]1C)C(c1ccccc1)[C@H]1CCCC[C@@H]12",4.40294858396914,null,"[NH3+][C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O",3.62153262982849]
[null,null,"C[C@]1(c2ccc(OCCO)c(O)c2)CCC=C[C@@H]1c1ccccc1",3.34476323694634,null,"Cn1cc(-c2ccc3occ(-c4cnn(Cc5ccccc5)c4)c3n2)cn1",2.55719596183802]
[null,null,"Cc1cc(/C=C/NCCCCNC(=O)C/N=C\\CC=N)cc(C(=O)O)n1",3.54554097523816,null,"Cc1cc(OCCCO)nc(N)n1",2.32100513462421]
[null,null,"COc1ccc(C2=NC[C@@H]3[C@@](C)([C@@H](C)C[C@@H](C)N)[C@]3(O)[C@@H](O)C2)cc1OC",4.5737179793077,null,"Cc1c(-c2ccnc3ccccc23)ccc2c1C(=O)NC(C)N2",3.06248480193515]
[null,null,"CC(C)=CC/C=C\\C[C@H](C=O)c1ccc(C2CC[C@@H](C(N)=O)C2)cc1",3.86401935603733,null,"COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(=N)N2)cc1",3.29770122210649]
[null,null,"CC[C@H](CCCCC(=O)O)C1=CC=CC1",3.22773618972327,null,"[NH3+][C@@H](Cc1ccc(F)cc1)C(=O)O",3.09317710664247]
[null,null,"CCC[C@@H](C(=O)O)[C@@H]1CC=C(C(/C=C/CN)CCc2cccc3cnccc23)CC1",4.18681004935329,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@](O)(CO)[C@H]2O)cc1F",4.20913729007869]
[null,null,"CCCOC1=NCC=C(/C=C/C/C=C/[C@@H](N)c2ccc(O)c(C)c2)C1",4.14577315866696,null,"ON1C=Cc2ccccc2C1S",3.68566544680683]
[null,null,"CNC(=O)c1cc(/C=C/[C@@H](C)C2=CC=CC2)ccn1",3.52722380931567,null,"Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O",2.84731061558202]
[null,null,"N/C=N/c1ccc(-c2ccccc2)cc1/C=C/C=C\\CCNc1ccnnc1",3.13722589498703,null,"O=C(NCCCNc1nc(Nc2cccc(C[NH+]3CCOCC3)c2)ncc1C1CC1)C1CCC1",3.43436430920623]
[null,null,"CC1=C(C/C=C/CC(C/C=C\\CC(=O)O)c2cccc(N)c2)CC(=O)N=C1",3.96144300036871,null,"CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO",2.94301073843908]
[null,null,"C[C@H]1SC(C(=O)O)=CN1C(=O)CCc1cc(CCCCCCCNCC=O)ncn1",3.83999176429103,null,"COc1ccc(N/C=C2\\C(=O)CCc3c2oc2cc(Cl)c(O)c(Cl)c32)cc1",2.89295207519834]
[null,null,"CC(N)C/C=C/Cc1ccc(CCCNC(=O)CO)cc1",2.87147628717942,null,"Cn1cnc(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c1",2.61138772484791]
[null,null,"C=CS(=O)(=O)c1ccc(C(=O)O)cc1",2.03898079359234,null,"Cc1cn2c(=O)nc1[C@@H]1N(C(=O)NC(=O)[C@]1(C)O)[C@H]1C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1",7.26248702396289]
[null,null,"CCOc1cc(/C=C/CCC[C@H]2CSCCN2)ccc1O",3.14601604822416,null,"CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1",2.60289483202009]
[null,null,"NCc1cccc(CCc2cncc(CCNc3cccc(CO)c3)c2)n1",2.45218769504152,null,"COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N",2.63131915071548]
[null,null,"C/N=C/CC[C@H](/C=C/c1ccc(C=O)c(C)c1)/C(C)=C/c1ccsc1",3.88573653894865,null,"O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1",2.30292499803122]
[null,null,"CCC/C=C\\C=C\\CC(N)c1ccc(/C=C/C(/C=C/CC(=O)NCC)CCCN)s1",4.38907577004233,null,"CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23",2.12392601211908]
[null,null,"C=C(CCC/C(=C\\CCC(=O)O)c1ccsc1)SC",3.26345678097009,null,"CCn1c2ccc(C[NH2+]C)cc2c2ccc(Br)cc21",2.97850278967836]
[null,null,"OCCCCC(C/C=C/c1cccc2cnccc12)c1ccccc1",2.81595784139953,null,"C#Cc1nn([C@@H]2CCCN(C(=O)CC)C2)c2ncnc(N)c12",3.43023213530214]
[null,null,"C/C=C(C=N)/C=C/C1=CC=C(C(/C=C/c2cccc(C(C)C=N)c2)CCCN)CS1",5.01665024968034,null,"Cc1c(C=O)c(-c2nnc3c4c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)n(C)c(C)c4cnn23)c(C)n1C",4.10940490179806]
[null,null,"CNCC/C=C1\\CCCC=C(c2ccccc2)C1",2.78177420683371,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)O",4.18241500524789]
[null,null,"O=C(O)CC/C=C/c1ccc(CCCO)nc1",2.39803004337901,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)O2)cc1",3.70513786342043]
[null,null,"C[C@H](C=N)c1ccnc(CC[C@@H]2CN(CC/C=C/C=C/C=N)[C@@H](O)CO2)n1",4.97067955622419,null,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1",3.22547358512682]
[null,null,"CC[C@@H](/C=C/CCC1=CC(=O)CCC1)c1ccc(-c2ccnc(N)c2)cc1",3.3055757783195,null,"Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1",3.36187117200777]
[null,null,"CC/C=C(\\C)Oc1ccc(-c2cccc(Cc3cc(CC)c(C)cn3)c2)c(O)c1O",2.91118996680412,null,"CC(C)C[C@H]([NH3+])C(=O)N[C@H](CO)CCC(N)=O",3.84562503243141]
[null,null,"NC(CC[C@@H](C/C=C1\\CCSC1)CCCNc1cccnc1)C(=O)O",3.87480566578848,null,"CC(C)c1cc(C(=O)N2Cc3ccc(C[NH+]4CC[NH+](C)CC4)cc3C2)c(O)cc1O",4.11761359317775]
[null,null,"C/C=C/Oc1cc(O)cc(/C=C/CCCCCC2=CC(=O)N=CC2C)c1",3.96762632337678,null,"O=C(O)C(=O)N[C@@H](CSCc1cccc([N+](=O)[O-])c1)C(=O)O",2.76626632380363]
[null,null,"N/C(=C\\c1cc(O)c(F)c(C(F)(F)F)c1F)[C@@H]1C=NC=C(CCCO)C1",4.32084662631708,null,"CC(C)(C)OC(=O)N[C@H](CC[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1",4.19198731487711]
[null,null,"CC(/C=C/CCCCCCCCCC(=O)O)/C(O)=C\\O",3.22163592924785,null,"COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl",2.34587765761034]
[null,null,"C=Cc1cccc([C@@H]([C@@H]2CC[C@H](N)C2)[C@H]2CC[C@](C(N)=O)(C(=O)N/C=C/C)CC2)c1",4.46041369106042,null,"C[C@@H](C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(Br)c2ccccc12",2.87348589486634]
[null,null,"C=C(C/C=C/C=C\\Cc1ccc(C)c(O)c1)C(=O)O",2.93830131038842,null,"CN(C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O",3.22917640117843]
[null,null,"O=C(O)COc1cccc(CCNc2ccccn2)c1",1.86380704207578,null,"COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1",2.72967244721265]
[null,null,"CC/C=C/C[C@@H](CN)c1ccc(C2=CC(C(C)C(=O)O)=NCC2)cc1",3.90212572073353,null,"OC[C@H]1O[C@@H](n2cc(-c3cccc4ccccc34)nn2)[C@H](O)[C@@H](O)[C@@H]1O",3.60951562824849]
[null,null,"CC(CCCO)C(C/C=C\\Cc1ccc(O)c(N)c1O)C/C=C/Cc1ccncc1",3.97456590578894,null,"CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\\CCCC(=O)O",3.90640381379658]
[null,null,"COc1ccc(C2=CN(c3cccc(C)n3)CCC2)cc1N",2.66280907147247,null,"Oc1cc(NCc2ccc(F)cc2)cc(-c2nc(N3CCOCC3)c3sccc3n2)c1",2.53041274840374]
[null,null,"c1ccccc1",1,null,"COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O",2.74451694461969]
[null,null,"C[C@H](N)C[C@@H](C)/C=C/Cc1cncc(-c2ccccn2)c1",3.41099689619785,null,"Cc1cc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)nc2n1",3.40205580598415]
[null,null,"Oc1cncc(-c2ccccc2)c1C/C=C/C=C/CCCC/C=C/c1cncnc1",3.03738760231468,null,"CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",4.95522171301263]
[null,null,"C=CC/C=C(\\CCCCC1CCCC1)OC(=C)CC(C)=O",3.28425431143608,null,"Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1",4.14542762701655]
[null,null,"C/C=C\\C=C\\C/C(F)=C/CC/C=C/C=C/C/C=C\\C=C\\CCC1=NCCCN1",4.03757564972832,null,"COc1cccc(N2[C@H](C[NH+]3CCOCC3)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1",4.47157930145974]
[null,null,"C[C@H]1CN=C([C@H]2C=CC(=O)N=C2)OC(CCc2cccc(O)c2)=N1",4.47669032724734,null,"COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F",4.28108167588101]
[null,null,"CC/C(=C\\N)c1cc(C)nc(CC[C@H](N[C@H]2CC[C@@H](O)C2)c2c[nH]c(=O)c(F)c2)n1",4.37324555919229,null,"CC(C)[C@@H]1NC(=O)CCCC/C=C/C=C/CCOC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](Cc2cccc(O)c2)NC1=O",5.83871098543414]
[null,null,"CCCCCCCCCCN",1.62208122959747,null,"Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1",3.31736594419292]
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[null,null,"C[C@H](/C=C/c1ccccc1)c1ccccc1",2.22176938587489,null,"O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)C2C=C2)c1",2.39903010384985]
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[null,null,"C=CCc1cccc(C/C=C/c2ccccc2)c1",2.05555911249409,null,"C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O",3.69622521899956]
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[null,null,"Cc1cccc(Cc2ccccc2)n1",1.58736726486662,null,"N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1",3.4632738469846]
[null,null,"Oc1cccc(/C=C/C/C=N/Cc2ccccc2)c1",2.52465031715089,null,"NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(F)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1",2.74694163711409]
[null,null,"O=C(Cc1ccccc1)NCCNCCCCc1ccccc1",1.68879294039464,null,"COc1ccc(-c2cccc(C(=O)O)c2)cc1",1.38578388953286]
[null,null,"CCN(C)CCC/C=C/CCCc1cccc2ccccc12",2.19802960718675,null,"COc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1",3.32155624042314]
[null,null,"CC[C@@H]1C=CC=C(C(=O)NCc2cccc(Cl)c2)C1",2.94533150162336,null,"Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO",2.46751193855472]
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[null,null,"C/C=C\\[C@@H](C)[C@H]1CC[C@H](CCC[C@@H](CC)[C@H]2C[C@@H](C(C)C)C(C)(C)C(C)(C)C2)CC1",4.50767010711797,null,"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",4.36526854529133]
[null,null,"CCCC[C@@H](C)[C@@H]1CCC[C@H](C[C@@H]2CC[C@@H]3C[C@H](C)CC[C@@]3(c3ccccc3)C2)C1",4.19707767520449,null,"CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1",2.73786387418223]
[null,null,"C(=C/C1CCCCC1)\\CCCc1ccccc1",2.02513445514372,null,"Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1",1.94384659993003]
[null,null,"CCCCC[C@H](CNC(=O)c1cnc(C)n1Cc1cccc(F)c1)c1ccccc1",2.77009123603679,null,"Nc1ncnc2ccc(-c3ccnc(F)c3)nc12",2.39972666859546]
[null,null,"O=C(NCc1ccccc1F)c1cc(Cl)cc(-c2c(F)cc(F)cc2F)c1",2.1221973464534,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O",6.22916390359733]
[null,null,"C1=CC2c3cc(C4CCC5CCCc6cccc4c65)ccc3CCC[C@@H]3C[C@@H](C1)[C@@H]23",4.26530362660408,null,"Cc1cc([C@H]2C(=O)Nc3ccc(Cl)cc3C2c2ccccc2)on1",3.2307050429664]
[null,null,"C/C=C(\\C=C\\CC/C=C/CCCCCCN)c1ccc2c(c1)C(C)=C(C)CC2(C)C",3.33618117559533,null,"OC[C@H]1O[C@@H](N/C(S)=N\\N=C\\c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O",4.2588806891366]
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[null,null,"COc1cccc(C2=NC(c3ccc(O)cc3)=C[C@H](Cl)C=C2)c1",3.08665892780927,null,"CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)[C@H](Cc2c(Cl)cccc2Cl)CN1",3.62902176110118]
[null,null,"CCC/C=C/NCCCCCCC1C2=CCC[C@H]3C=C[C@H](C)[C@@H](C(=O)[C@H]1C(C)C)[C@H]23",4.86606154515612,null,"COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O",5.17165797179757]
[null,null,"CCCC/C=C/CCCCCCCCCC",1.91603184031329,null,"COc1ccc(C(=O)NCc2ccnc(C=N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1",3.01139100313269]
[null,null,"CC/C=C/[C@H](NC(=O)/C=C/C1C=CCNc2c1ccc(=O)n2CC)c1ccccc1",4.16796589526595,null,"O=C(O)C(=O)Nc1sc2cnccc2c1C(=O)O",2.51756613242833]
[null,null,"O=C(NCc1ccccc1)c1cccc(-c2ccccc2Cl)c1",1.53207754564891,null,"CN(C)c1cccc(-c2cccc(C(=O)O)c2)c1",1.68212034906883]
[null,null,"CN(C)Cc1ccc(/C=C/CNc2ccc3c4c(cccc24)CC=C3)cc1",2.68026189173091,null,"Cc1cc2ccnc(N[C@@H]3C[C@H]4CC[C@@H](C3)[N@@H+]4C)c2[nH]c1=O",5.55203433126385]
[null,null,"CC1C[C@@H](C/C=C\\NC(=O)c2ccccc2-c2ccccc2)C[C@@H]2[C@@H]1CCC[C@@H]2C",3.88344207703596,null,"Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O",3.63751525269071]
[null,null,"C/C=C(\\C)[C@@H](NC(=O)c1cccc2c3c(ccc12)CCC[C@@H]3C)c1ccccc1F",3.38953332660342,null,"O=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F",2.58257808606443]
[null,null,"C/C=C/[C@H](C)[C@@H](C)c1ccc(CC2=CC(c3ccc(OC)cc3)C(=O)NC2=O)cc1",3.84886369106042,null,"O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1",2.11668905706065]
[null,null,"CCCCCCC/C=C/C=C/Cc1cccc(-c2ccc(CC)c3ccccc23)c1",2.44333067609483,null,"COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(C)=O)CC2",3.07724645397904]
[null,null,"C[C@H]1CC=C2NC(=O)C=C[C@@H]2CC1/C=C/c1cccnc1",4.36494131334276,null,"CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1",2.98572190833522]
[null,null,"CCC[C@@H]1CC[C@H]2CC(=O)NC[C@@H]2C1",3.51630365060777,null,"C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O",3.95206073634798]
[null,null,"CCCCCCC(C)CCC/C=C/c1ccccc1",2.41145858787045,null,"COc1ccc(-c2cc(CNc3ccc(S(=O)(=O)Nc4nnc(C)s4)cc3)cc(C(=O)O)c2)cn1",2.53121755929282]
[null,null,"CCCCCC[C@@H](C)C/C=C/CCC/C=C/Nc1ccccc1",2.95832458901374,null,"Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21",2.90538040616659]
[null,null,"CC[C@H](C)[C@H](C)NC(=O)c1ccc(-c2ccc([C@@H](O)CCN=C(N)N)c(C)c2)cc1",3.34775240722231,null,"COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12",2.73165321419862]
[null,null,"C1=CC/C(=C2/CC=C/C(=C3\\CC[C@H](CCc4cccnc4)C3)C2)CC1",3.863778307096,null,"Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(C#N)cc1)CC1CCN(C(=O)OC(C)(C)C)CC1",3.01361077615638]
[null,null,"CCCCCCCCCCCCCC/C=C/Cc1ccccc1",1.97978818926342,null,"O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1",2.28641991509113]
[null,null,"C/C=C\\C=C\\CCCCCCCCC/C=C/CCC",2.58640726520283,null,"CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12",2.63869519099583]
[null,null,"O=C(CNC(=O)c1cc(-c2cccc(F)c2)cc(Cl)c1F)NCC(F)c1cccs1",3.03171446629491,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",5.14217724925441]
[null,null,"O=C(O)/C(Cl)=C/C/C=C\\[C@H]1CCc2ccccc2C1",3.43180329649515,null,"C[NH2+]C[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1",4.10176174308958]
[null,null,"C=CCC(/C=C/C=C/CCc1ccccc1)=C(\\CCCC)Cc1cccc(CC)c1",2.89953822371962,null,"Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc2n2c3ccccc3nc12",3.36473341141255]
[null,null,"C=CC(/C=C/C)c1ccc(CC2=Nc3cccc4ccc(C(F)(F)F)c(c34)N2)cc1",3.68972841587474,null,"O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(C(F)(F)F)c1",2.24771797825808]
[null,null,"CCCCCCCCCC[C@H](C)CCc1ccccc1",2.15155732784925,null,"CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)OCC3(F)F)c2)nc1",3.57903626167135]
[null,null,"C[C@H]1CCC[C@@H]2c3cc(Cc4ccc(C(=O)O)cc4)ccc3CC[C@]21C",3.27397367704042,null,"O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1",2.43292986379621]
[null,null,"CCC/C=C/c1ccccc1",1.71943350937415,null,"NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1",1.49573475143539]
[null,null,"CC[C@H](CC/C=C/[C@H](C)c1ccccc1)C(=O)NCCCCCCCN(CC)CC",3.23279975194279,null,"COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F",3.87335340719857]
[null,null,"C[C@@H]1CC[C@@H](C)[C@@H]2CCC(/C=C/C3C=CC[C@@H](C)[C@H]3c3ccccc3)=CC12",4.73408665388603,null,"O=C(O)[C@H](O)c1ccccc1",2.05520186875505]
[null,null,"Cc1ccc(-c2ccccc2)cc1-c1ccc2cccc(C)c2c1",1.74286467212188,null,"Cc1nc2cnc(Nc3ccnc(NCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C",3.15860786212492]
[null,null,"CC(C)c1cccc(Cc2ccccc2)c1",1.47122372618445,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C",4.15194289712125]
[null,null,"CCCCCCCCC[C@@H]1C=C[C@H]2C(=C1)[C@H](C)[C@@H](C(C)CCCCC)C(C)(C)[C@@H]2C",4.50195584161798,null,"O=[P@](O)(OCc1ccccc1)Oc1ccccc1CO",2.5367111740031]
[null,null,"C=C(/C=C/CCN1C=CN(C2CCCC2)C=C1N)/C=C/c1ccccc1",3.41815985383613,null,"O=c1n(C2CCOCC2)nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1",2.74500429947571]
[null,null,"CC1CC(C2=Cc3ccccc3CC2)CC2C(C)(C)[C@]3(C)CCC[C@@H]4CCC[C@]12[C@@H]43",5.1835521482582,null,"O=C(NC1Cc2ccccc2C1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O",3.37397237846393]
[null,null,"CC(C)[C@@H](C)c1ccc(-c2cccc(C(F)(F)C(F)(F)C(F)(F)F)c2)cc1",2.86717204467504,null,"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O",3.57385755865671]
[null,null,"CCCCc1ccc(-c2ccccc2)cc1",1.26824045570839,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)s1",2.60715767070829]
[null,null,"C1=CNCC(c2ccc(CC3=CC[C@@H]4COCC[C@H]4C3)cc2-c2ccccc2)=N1",3.98081955007205,null,"O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1",2.55234868308784]
[null,null,"FC1=C(Cl)C(c2ccnc(-c3scc4c5c(ccc34)CCCC5)n2)C=CC1",3.91585532292291,null,"Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1C[NH+]1CC(O)C1",3.58530922179926]
[null,null,"CCc1cc(C(C)C)nc([C@@H](C=N)CCC2=CC3=C(CC2)[C@@H]2CCCC[C@@H]2CC3)n1",4.57775459318155,null,"O=C([C@@H]1CCC2C(Cl)=NC(OCc3ccc(F)cc3)C(=O)N21)N1CCCC1",3.79274229348692]
[null,null,"C/C=C/C=C\\[C@H](c1ccccc1)c1ccc(Cc2ccc([C@@H](CC)NC)cc2)cc1",3.20046685757549,null,"CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O",3.92156315638835]
[null,null,"CCCCCCCC/C=C/Cc1cccc(CC)c1",2.03451467779025,null,"CCCCN1C(=N)C(N(C)S(=O)(=O)c2ccccc2)C(=O)NC1=O",3.17301989857801]
[null,null,"C=C/C=C/[C@@H](Cl)CCCCc1ccc2c(c1)CCCC2",3.17882735437445,null,"[NH3+]CCOCCOCCNC(=O)CCC(=O)NCCCN1CC=C(CC2Sc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21",4.11784474424784]
[null,null,"CCCc1ccc(CCC)c2cc([C@@H]3CCCc4c3ccc3ccccc43)ccc12",2.85596871204915,null,"C/C(=N\\NC(=N)N)c1ccc(NC(=O)Nc2ccc([C@@H](C)/N=N/C(=N)N)cc2)cc1",3.36583308141473]
[null,null,"CCCc1cc(-c2cccc(-c3ccccc3)c2)cc(C(F)(F)F)c1",1.88341244961109,null,"C=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1cccc(OC)c1",2.89047204023658]
[null,null,"C[C@@H]1Cc2c(ccc3cc(C(c4ccccc4)N4CCCC4)ccc23)C(C)(C)C1",3.1873003950891,null,"O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1",2.08520245954099]
[null,null,"O=C(CCCN1C(=O)CN(Cc2ccccc2)C1=O)Nc1ccccc1",1.96006764330981,null,"Cc1ncc(COP(=O)(O)O)c(C[NH3+])c1O",3.59676056326042]
[null,null,"C/C=C\\C=C\\C/C=C/C=C/c1ccc2c(c1)CC[C@@H]1CCCC[C@]21c1ccccc1",3.76197848395763,null,"O=C(O)CC(=O)C(=O)O",2.29834339184094]
[null,null,"C/C=C\\c1ccccc1/C=C/C(/C=C/C=C/C(CC)CC)/C=C/CCCCCCC",3.81756726465933,null,"N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1",2.82093849717846]
[null,null,"CC1CC(C)(C)CCc2ccc(C3=CC[C@H]4C(=C3)[C@H]3CCCC[C@]3(C)C[C@@H]4C)cc21",4.47447639752278,null,"O=C(O)C(=O)CS(=O)(=O)O",2.76837898206012]
[null,null,"CS(=O)(=O)NCCNC(=O)c1ccccc1",1.65307749632735,null,"C[NH+]1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1",3.55735855649838]
[null,null,"CCCC/C=N/[C@@H](CC)CNC(=O)c1ccc([C@@H](C)c2cccc(C(C)N)c2)cc1",3.63503292182965,null,"Clc1ccc(Nc2nc(-c3ccccn3)cs2)nc1",2.17665691055748]
[null,null,"CC1=C(C(=O)O)C=C2C(Nc3ccccc3)=NC(=O)[C@H]3NN(C)CC3C21",4.48833657966907,null,"CC(C)(O)C(=O)N1CCC(c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2)CC1",2.71573075930531]
[null,null,"C1=Cc2cc(-c3ccccc3)ccc2CC1",1.99908789842525,null,"Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O",2.93174944897342]
[null,null,"CC(C)c1cccc2ccccc12",1.46690544647452,null,"CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O",3.29159215340534]
[null,null,"CC[C@@H](NC(=O)c1sc(C(=O)O)cc1/C=C/Cc1ccccc1)c1ccccc1",2.92238689883539,null,"Cc1nc2c(=O)[nH]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O",4.1309814759727]
[null,null,"CC1=CCN(CCCc2ccc(C3(C)CCCC3)cc2)C(c2ccccc2)=C1",2.73649309813358,null,"O=C1N=CCc2cc(O[C@H]3CC[NH2+]C3)c(Cl)cc21",4.52900843773967]
[null,null,"CCC[C@@H](C)c1cccc(-c2ccc([C@@H]3c4ccccc4C=C[C@@H](C)[C@@H]3C)cc2)c1",3.50416344840201,null,"COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",3.4714792905352]
[null,null,"C=C/C(=C\\C)c1cc(/C=C/Cc2ccccc2)c2c(c1)C(c1ccccc1)CC=C2",3.52920332743377,null,"CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H](NC(=O)C2CC2)[C@H]1C1(C=O)CCC1",3.87053344367521]
[null,null,"Cc1cnc(-c2ccncc2)cc1C1=C(C(N)=O)C=CN2C1=N[C@@](C)(C(C)C)[C@@H]2C",4.23460707680786,null,"CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O",2.89801580660607]
[null,null,"CCc1ccc(NC/C=C/C(=C/CCC[C@H]2CCCC(=O)O2)C2CCCCC2)cc1",3.41877553023097,null,"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",2.87409396691694]
[null,null,"CCC(CC)c1ccccc1/C=C/c1ccc([C@H](C)N2C=CC(C)=CC2)cc1C",3.49787099431675,null,"N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1",3.88132392160849]
[null,null,"CC/C=C/NC(=O)c1cncc(/C=C/c2ccccc2)c1",2.52030314123923,null,"COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)n1",3.1624279644864]
[null,null,"Cc1cccc(Nc2ccc(/C=C/c3ccc(CN4CCOCC4)cc3)cn2)c1",2.18334649576093,null,"Cc1cccc2ccc(N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3)nc12",3.76091311575338]
[null,null,"Cc1ccccc1N1CN=C(CCC2=NC=CCN2)C(C=O)=C1N",3.72802544613048,null,"CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1",3.29672575982066]
[null,null,"CC(=O)Nc1cc(-c2ccccc2O)c(O)cn1",2.22959727214576,null,"Cc1cccc(F)c1C[N@H+]1C[C@H](c2ccc(-c3cnn(CC(N)=O)c3)cc2)[C@@H]([NH+](C)C)C1",4.72630326885003]
[null,null,"C1=NC2=C(Cc3nc(-c4cccnc4)ncc31)SC(c1ccccc1)C2",3.63484202783864,null,"C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4cccc(C(C)(C)C)c4)c3)c3c(N)ncnc32)C1",3.2246199238478]
[null,null,"Cc1nc(N)c2cc(O)c(C(N)=O)c(C(=O)O)c2n1",2.79235848198605,null,"Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1C[NH+]1CC(O)C1",3.5547360643451]
[null,null,"Cc1ccc(-c2cc(-c3ccc4c(c3)NCCS4(=O)=O)ccn2)cc1",2.53175315925356,null,"O=[P@](O)(OCC1CCCCC1)Oc1ccccc1CO",2.79312979748488]
[null,null,"N=C(Nc1ccccc1)c1ccc(C(N)=O)c(F)c1",2.22752151246501,null,"CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O",4.66385439563688]
[null,null,"CNc1ccc(-c2ccccc2)s1",2.07596889980639,null,"Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2",4.9732139222381]
[null,null,"C(=C/c1ccccc1)\\Nc1ccc(-c2ccccc2)cc1",1.72639087317942,null,"CCCCCCCC[n+]1ccn(CC(O)(P(=O)(O)O)P(=O)(O)O)c1",3.38082078475924]
[null,null,"CCCCC(=O)Nc1ccc(Nc2ccccc2)c(O)c1",1.75420131273986,null,"O[C@@H]1CO[C@@H]2C[C@H]1Nc1ccc(F)cc12",4.56112468309883]
[null,null,"C[C@@H]1N=C(c2ccc(C(=N)Nc3ccccc3)nc2)N=C[C@H]1c1ccccc1",3.66691314688238,null,"COc1cc(C)c(C(=O)NS(=O)(=O)c2cccc3cccnc23)cc1-c1ccc(C#CCO)s1",2.77344840011532]
[null,null,"O=Cc1ccncc1",2.06175180857578,null,"O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O",5.05939138406034]
[null,null,"CCCCNc1ncc(O)c2c3c(ccc12)CN=C(NC1CCN(C(C)=O)CC1)C3",3.2165640148491,null,"Cc1ncc(-c2ccc(Nc3cc4c(cn3)cc(-c3cnn(C)c3)n4C(=O)OC(C)C)cc2)n1C",2.98149168516694]
[null,null,"CCCCCNC(=O)c1ccnc(C2=CSC(NC(=O)Cc3ccccc3)C=C2)n1",3.39340681188036,null,"COCC[N@H+]1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2",4.9553097076951]
[null,null,"CCOc1ccc2cc(C(N)=O)c(O)cc2c1",1.91826167185692,null,"N#Cc1ccc(OCCC[NH+]2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1",3.84836315660121]
[null,null,"C#Cc1ccc(OC2C=C(O)C3=NC=CC(/C=C/C=C\\C=C)=C(C)C3=C2)s1",4.94094251927086,null,"C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21",3.66775494160246]
[null,null,"O=C(Cc1ccccc1)Nc1cnccc1/C=C/c1ccccc1",1.96276736520345,null,"[NH3+]Cc1ccc(-c2ccccc2O)c(Cl)c1",2.55825616765602]
[null,null,"CCNC(=O)CCNC(=O)c1cccc(OCC)c1",1.6749528622473,null,"CCNC(=O)c1c(O)c2ccncc2[nH]c1=O",2.36372484697967]
[null,null,"C[C@H]1CCCN1C(=O)c1c[nH]c(-c2ccc(NC(=O)c3cccnc3)cc2)n1",2.91901488908629,null,"OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O",5.22941331807332]
[null,null,"Nc1cccc(-c2ccccc2)c1",1.34328873786307,null,"Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1",1.80662933131735]
[null,null,"C/C=C/[C@@H](C)NC1=NC(=O)c2nc3ccccc3c3cccc1c23",3.3354542695582,null,"CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCOCC3)c12",3.3909972882524]
[null,null,"Nc1ncnc2c(O)cc(C=O)cc12",2.61985573362113,null,"[NH3+]CCCC[C@H](NC(=O)[C@@H]1CC[N@H+]2CC[C@@]([NH3+])(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NC1CCCCC1",5.26136846741802]
[null,null,"NC(=O)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cn1",2.44472003942326,null,"C[C@@H]1[NH2+][C@@H]1C=O",6.08629843943646]
[null,null,"C=CCc1cnc(-c2ccc(Cc3cccc4c3CC[C@H](CCC)C4(C)C)cn2)[nH]1",3.58325009113518,null,"Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1C",1.74797899827526]
[null,null,"CC(C)=NC(=O)Cc1cc(C(=O)O)c(O)cc1O",2.79426387116376,null,"Cc1ccccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O",2.61970414197011]
[null,null,"CC(O)c1cncc(-c2ccncc2)c1",2.5653367263959,null,"CC(=C/C(=O)O)/C=C/[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C",4.11260364786163]
[null,null,"C=C1SCC[C@@H]1NC(=O)Cc1ccc(-c2ncccn2)cc1N",3.28496102571137,null,"CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1",3.3056843115526]
[null,null,"C[C@@H]1CCCC[C@H]1NC(=O)c1cncc(-c2ccccc2)c1",2.59355495026013,null,"CCC[C@H](C)[C@H]([NH3+])P(=O)(O)O",4.49955797103727]
[null,null,"CC1=CC[C@H]([C@@H](C(=O)NC2=CC(=O)N(c3ccc4ccccc4c3)C2)C(C)C)CC1",3.76727432207853,null,"O=S(=O)(CCO)c1ccc(-c2ccc(C3CCCC3)c([C@H]3C[C@H]3c3ccccn3)c2)cc1",3.28667901319884]
[null,null,"CC/C=C/[C@@H](C)NC(=O)Cc1ccc(C(=O)Nc2ccccc2)cc1",2.51227608391073,null,"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",4.50871233320351]
[null,null,"O=C1N=CC(=O)c2c1ccc1cc(-c3ccccc3)ccc21",2.29918874180214,null,"Nc1nc(N)c2nc(-c3cccc(Cl)c3)c(N)nc2n1",2.48450837780902]
[null,null,"Cc1ccccc1-c1cc(/C(N)=C/c2ccc(N(C)CCC(C)C)cc2)c(=O)[nH]n1",2.65861798878214,null,"[NH3+][C@@H](Cc1ns[nH]c1=O)C(=O)O",4.81261434386565]
[null,null,"O=C1C=C(Oc2ccccc2)c2ccccc2C1",2.18751557112979,null,"O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/P(=O)(O)O",4.69423991868839]
[null,null,"C[C@@H]1[C@H]2Cc3c(nc4c(O)c5cc6ccccc6c(O)c5cn34)CC[C@@H]12",4.10447132361007,null,"C[NH+](C)CCOc1ccc(Oc2ccccc2)cc1",2.56852055191612]
[null,null,"COc1cccc2c1CC(Nc1ccccc1)=NC2",2.49690608638166,null,"O=C(Nc1ccc2c(c1)CC[NH2+]CC2)c1ccc(Br)cc1",2.8485682105961]
[null,null,"CC1(C)CCC(=CC/N=C/c2ccc3nc4cccnc4c(O)c3c2)CC1",3.24815613935281,null,"CS(=O)(=O)Nc1cccc(-c2cnc(N)c(C(=O)NCC3CC[NH2+]CC3)n2)c1",3.27580053395185]
[null,null,"Cc1ccccc1NC(=O)c1cc(N)c2ccccc2c1",1.70688669735524,null,"C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21",5.00461711141255]
[null,null,"C=C(/C=C(\\C=N)C(=N)CC/C=N/[C@H](c1ccccc1)C(C)C=C)Nc1ccccc1",4.33874907320975,null,"Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C1",4.47420417310129]
[null,null,"Cc1cc(/N=C/c2ccc(NCc3ccccc3)cc2O)ccn1",2.37044950728672,null,"COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]",2.33552658616064]
[null,null,"Cc1cccc(C)c1NC(=O)CC=C=Cc1ccc(-c2ccccn2)cn1",2.77123779615754,null,"Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1",3.3104381116151]
[null,null,"Cc1ccccc1NC(=O)c1cc(-c2ccncc2)cnc1N",1.97152578695984,null,"O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3",2.39296017236433]
[null,null,"CCCNC(=O)Nc1ccc(C2=N[C@@H](/C=C/C(C)C)[C@@H](CCCN(C)CC)N2)cc1",3.79852379202036,null,"CCCCC[NH2+][C@@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",5.19838046331455]
[null,null,"CC1CC[C@@]2(C[C@H]1C)Oc1cc3ccc(C(=N)N)cc3c(=O)n3cnc2c13",4.60871715840176,null,"CNC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1",3.8508080950847]
[null,null,"CCOC1C(=O)N=Cc2c(C(=O)NCc3ccccc3C)cnnc21",3.46716535801691,null,"N=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1",4.71098183313565]
[null,null,"CC(C)C(=O)Nc1cc(C2=CCN(C)C(N)=C2)c(O)cn1",3.24871568520949,null,"CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1",2.37070529511433]
[null,null,"c1ccc(-c2ccc(-c3ccnc(N4CCCC4)c3)c3cccnc23)cc1",2.10887297038502,null,"COc1ccccc1Nc1nc(C=N)nc2c1ncn2C1CCCC1",2.71764006652437]
[null,null,"Cc1cccc(Cl)c1NC(=O)c1cncc(C(=O)O)c1",1.92589397720962,null,"O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",3.66618225007189]
[null,null,"C/C=C\\C=C\\C1C(c2ccccc2)=Nc2ncc/c(=N\\c3ccccc3F)cc21",3.77992002863968,null,"O=C1NC[C@H]2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1",3.37755413243554]
[null,null,"Cc1ccccc1NC(=O)Cc1ccc(C(=N)Nc2ccccc2)cc1",1.97748241254058,null,"O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1",3.97035621614103]
[null,null,"CCCCC[C@@H](C)C1=CC(c2cccc(Nc3ccccc3)c2)C(=O)N=C1",3.42496367547353,null,"CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2)C2CC[NH+](Cc3ccccn3)CC2)nc1",3.32453284082806]
[null,null,"CC(C(=O)N[C@H]1C[C@H](C)CC=C[C@@H]1C)c1ccc(O)cc1",3.71036150441997,null,"O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1",2.29379993370862]
[null,null,"COc1cc(C/C=C/C=C/C(=O)OCCO)c(O)c2c1OC/C(=N\\C(C)=O)C2",3.43343713046147,null,"Cn1nccc1C(=O)Nc1ccc(F)cc1F",1.99306036252795]
[null,null,"O=C(CC1=COCC(/C=C/C2=CCCCC2)=CC1)c1ccccc1",3.27936498167149,null,"Nc1ccc(C(=O)O)cc1O",1.87777964664205]
[null,null,"Cn1c(C(=O)O)ccc(C(=N)N)c1=O",2.66732673953829,null,"O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1",2.01494272023289]
[null,null,"O=C(NCC1=CC=CC1)c1cnc(Nc2ccccc2)cc1Nc1ccccc1",2.45570356195056,null,"CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)O",4.0312961236032]
[null,null,"Cc1cccc(Nc2ccc(-c3ccc(-c4ccccc4)cc3)cn2)c1",1.76612839056256,null,"C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br",2.80714833839868]
[null,null,"Cc1ccc([C@H]2C=CC=NC2=O)c2c1CCC=C2",3.74842618921896,null,"O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)/N=C/c1ccc(F)cc1)C(=O)O)C(=O)O",3.29500016618127]
[null,null,"CCCNC(=O)c1cc(-c2ccc(OCc3ccccc3)c(OC)c2)ccn1",1.92157677543189,null,"O=C(Nc1cc(-c2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1[C@@H]1CCCCN1C2=O",3.56367594670352]
[null,null,"Nc1nc(CC(=O)Nc2ccccc2)cn1-c1ccccc1",2.00301302064829,null,"Cc1noc(C)c1-c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)O)c1",2.18134679715596]
[null,null,"Cc1cccc(Oc2ccc(NC3=NCC=CC3)c(O)c2)c1",2.76505556872521,null,"C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO",4.83775561165378]
[null,null,"Oc1ccncc1/C=C/Cc1ccccc1",2.29158611855618,null,"C[NH+](C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1",2.99510263355349]
[null,null,"CC1C=CNC(/C=C/C/C(=C/N)C(=N)N[C@H]2CCCc3sccc32)=N1",4.80121335809617,null,"Cc1c(C2=CC(Nc3cc4n(n3)CC[N@@H+](C)C4)C(=O)NN2)ccc(F)c1NC(=O)c1cc2ccccc2s1",4.7203320866892]
[null,null,"C/C=C/CN(CCO)CCOc1ccc(-c2cc(-n3ccc(C)c3)ncc2O)cc1",2.92790873756824,null,"C[NH+](C)C[C@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1",3.50781927560325]
[null,null,"NCCC[C@H](NC(=O)Cc1ccc(C(N)=O)nc1)c1ccccc1",2.61272071653833,null,"C=C(C)COc1ccc([C@H]2C3=C(CC(C)(C)CS3(=O)=O)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1",3.90547280200105]
[null,null,"C=C[C@H](NC1=NCc2cnc(N)cc2C1C(N)=O)c1ccccc1",3.98373847794574,null,"CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1",3.78869843719783]
[null,null,"Cc1ccccc1NC1=NC=C(C(=N)N)CC1",2.99783677414824,null,"CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(F)cccc2F)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O",4.17583530835888]
[null,null,"CC(C)NC(=O)CC1=NC(=O)c2ccccc2C1",2.5522708106073,null,"CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2",3.06213644424194]
[null,null,"Nc1c(Nc2csc(C(=O)O)c2)cc(-c2ccccc2)c2[nH]c(=O)c(=O)[nH]c12",2.87331913180969,null,"COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)CC3)cc1",2.40071631770391]
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[null,null,"CC(C)NC(=O)CCCc1ccc(CCCN(C)C)cc1",1.85379136579025,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1",4.1425237705187]
[null,null,"CN(/C(=C/c1ccccc1)C(=O)c1ccccc1)c1ccccc1",2.04800225453946,null,"O=C(CCNc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccccc1",2.08160012549328]
[null,null,"O=C(O)C(O)CC1CCCCC1",2.59938728966985,null,"Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(C(N)=O)c4)c3c2)nc2ccccc21",3.33572497925458]
[null,null,"O=C(N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)c1ccccc1",2.2247239449984,null,"Cn1cnc2ccc(-c3ccnc(NC[C@H](O)C[N@@H+]4CCc5ccccc5C4)c3)cc21",4.10595646372987]
[null,null,"C/C=C(\\C)[C@H](C)[C@H](NC(=O)C(c1ccccc1)c1cccc2ccccc12)C(N)=O",3.41528951523624,null,"CCc1ccc(/C=C2\\SC(N[C@H](C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(F)cc3)=NC2=O)o1",3.33147561255219]
[null,null,"NCC1=NC(=O)[C@@H](OC(=O)CCc2ccccc2)CO1",3.19092251003549,null,"O=c1[nH]c(-c2ccc(-c3ccccn3)cc2)nc2ccccc12",1.96832031596025]
[null,null,"NC(=O)c1cccc2c1=CC1=CC=CC3=CC=CC=2[C@@H]31",3.94161913156278,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1",4.26303717040363]
[null,null,"CC/C=C/C/C(C)=C(/c1ccsc1)N1CC(c2ccccc2)=NC1=O",3.32071854386894,null,"CC(=O)Nc1cccc(-c2nc(=O)c(O)c(C(=O)O)[nH]2)c1",2.24298451112042]
[null,null,"Cc1cccc2cc(C(=O)O)ccc12",1.60411963894657,null,"CN1C[C@@H]2[C@H](C1=O)[C@H](c1ccc(C(=N)N)cc1)[N@H+]1CCC[C@@H]21",5.03592186268073]
[null,null,"O=C(O)Cc1ccncc1-c1ccc2ccccc2c1",1.94854311634634,null,"COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC",2.69832475017467]
[null,null,"O=C([C@H]1C[C@H](c2ccccc2)N[C@@H]1CCc1ccccc1)N1CCCCC1",3.24969921906135,null,"CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1",4.61072156332052]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"C[C@@H]1CCN(C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C(=N)N)C2)NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C(=O)O)C1",3.84957878422248]
[null,null,"C=C(CC(=O)O)NC(=O)C1C=C(CCc2ccc(/C=N/C/C=C\\CC)cc2)C=CC1",4.01117094981139,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.89627459959974]
[null,null,"C=C/C=C/c1cc(C(=N)NCC)ccc1/C(O)=C/CC(=O)NCc1ccccc1",3.12190638493586,null,"CN(CCO)c1ccc(Br)cn1",2.32256114182741]
[null,null,"C1=C[C@@H](CCc2ccccc2)CN=C1NCc1ccccc1",2.95936558894527,null,"COc1ccc(CSc2cc(N)nc(N)n2)cc1",2.18681542599191]
[null,null,"CCCCCCC(=O)NCC(N)=O",1.76665029945937,null,"O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F",2.7307672821058]
[null,null,"C[C@@H]1CCC(=O)N(CCc2ccccc2)C1",2.23501910479612,null,"Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1",3.26337013388225]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"Cn1ccnc1[C@@H]([NH2+]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1",4.3892904882293]
[null,null,"CCc1cccc(O)c1C(=O)O",1.93304444602322,null,"COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC",2.83160561558202]
[null,null,"CC[C@H]1CN2C(C)=CC=C3C(=O)/C(=C/C4=C5C=CC=C[C@@H]5OC=C4)CC(/C1=C\\O)C32",5.58228598865246,null,"Cc1nc2cnc(Nc3ccnc(N4CC[C@@](C)(C(N)=O)C4)n3)cc2n1C(C)C",3.55146884714143]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OCc1ccccc1",4.35623971715744]
[null,null,"CCCC/C=C\\C=C\\C=C\\C1=C[C@H](C(=O)O)OC(=O)C1",4.00263232784925,null,"CN1C(=N)N[C@](C)(c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)CC1=O",3.46928822248555]
[null,null,"CC1=N[C@H](C(=O)O)/C(=C/CC2C=CC=CO2)C[C@@H](C)N1",5.00389666250488,null,"COc1cc2c(cc1OC)[C@H](C)N(S(N)(=O)=O)CC2",2.83194929951174]
[null,null,"Cc1ccc(N[C@H]2[C@@H](C=O)[C@H](c3ccccc3)[C@@H]3CCCO[C@@H]32)cc1",3.72167667664461,null,"O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/CP(=O)(O)O",4.73888473181462]
[null,null,"C/C=C/[C@H]1C2=C(C(=O)NC1C=O)[C@@]1(C)C[C@H]3CC=C(C)[C@@H](CC)CC3CC1C(C)N2",5.70000332755038,null,"COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC",2.48114618611988]
[null,null,"Nc1cccc(Cc2ccc3cccc(-c4ccccc4)c3c2)c1O",2.01044870719876,null,"C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC",2.77297552732638]
[null,null,"O=C(c1cccc(-c2ccccc2)c1)n1cccc1",1.92671158088715,null,"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C",2.51643386769662]
[null,null,"C[C@H]1CC=C[C@@H](C(=O)O)C1",3.80515520654376,null,"CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N(C)CC(=O)O)c2F)c1",3.21908541743627]
[null,null,"C=C(CC)NC(=O)c1cc2nc3ccccc3c(-c3ccccc3)c2cc1CCC",2.50921231538577,null,"Cn1c(N2CCS(=O)(=O)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O",3.16259691363238]
[null,null,"O[C@@H]1CC=C(c2ccc(Cc3ccccc3)c(-c3ccccc3)c2)CC1",2.60856452841498,null,"O=C(O)/C=N/C(=O)c1ncccc1O",2.91823726585408]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnc(C4CC[NH2+]CC4)cc23)cn1",3.43878160125086]
[null,null,"O=C(O)C1=CC=C2C=CC=CC3=CC=CC(=C1)[C@H]32",4.12422145549115,null,"CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O",4.39244733635932]
[null,null,"O=C1C(O)=CCC=C1c1ccc2ccccc2c1",2.55080418338836,null,"CNC(=O)N:C(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O",3.6978193969505]
[null,null,"CC1=CN(C(=O)CCC(=O)O)[C@H]2CC3CCCC[C@@H]3C[C@@H]2C1",3.99007189917062,null,"C[C@H](C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccccc1",3.11635939712985]
[null,null,"C[C@@H]1C=CC2=CCCc3ccc(NC(=O)[C@H](O)c4cccc(C(=O)O)c4)c1c32",3.63402645820828,null,"Cn1cc([C@H]2C[C@H]3CSC(=N)N[C@@]3(c3ccc(F)cc3F)CO2)cn1",4.47693863478675]
[null,null,"CC(=O)NC(=O)CN1C(=O)C=C(c2ccccc2)C[C@@H]2[C@@H](c3ccncc3)[C@@H]21",3.78134272496291,null,"C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCC[N@H+](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C",4.80026717894811]
[null,null,"O=C(O)C1=CC2CC=CC[C@H]2c2ccccc21",3.48130825635035,null,"Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1C=C1)C(=O)N2",3.46984330155524]
[null,null,"C[C@@H](O)c1ccc2c(c1)[C@@H](OCC(=O)NCC1=CC(N)=CC1)C[C@H](C(=O)O)C2",4.12643676342445,null,"Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O",4.45952540542883]
[null,null,"O=CC(=O)Cc1cc(-c2ccsc2)c2ccccc2c1/C=C\\C=C\\c1ccccc1",2.80693539637455,null,"Oc1cnn(-c2cccc(C(F)(F)F)c2)c1",2.35962469912455]
[null,null,"COc1ccc(Cc2ccccc2)cc1",1.21203871320951,null,"Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O",2.91536495886481]
[null,null,"Cc1ccc(/C=C/C(=O)O)cc1-c1ccccc1",1.73708963413671,null,"CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3C=C3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1",4.31526509348997]
[null,null,"CNC(=O)COC(=O)C[C@@H]1C=CCc2cc(O)c3ccccc3c21",3.23861166676458,null,"C[NH+](C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21",3.86650819213154]
[null,null,"CC(C)/C=C(\\O)c1cccc(O)c1",2.43517425550333,null,"O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br",2.28922000814854]
[null,null,"CC/C=C/[C@@H](C)OC(=O)[C@@H]1C[C@@H](c2ccccc2)C(=O)N(Cc2ccncc2)C1=O",3.69918044607012,null,"COCCNC(=N)NCCC[C@H]([NH3+])C(=O)O",3.9023621008294]
[null,null,"O=C(Cc1ccccc1)N[C@H]1CCC2=C3C(=C4C=CC=C5C=CC=C2C54)CC=CC31",4.37293376143948,null,"O=C(O)c1c(N2CCCCC2)nc2c(Cl)cc(Cl)cc2c1-c1ccccc1",2.31363105674311]
[null,null,"Cc1cc2c3c(cc(C(=O)O)cc3c1O)C=CC=C2",2.83378972726907,null,"COc1cc(CC[NH2+]C[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS",3.66017744974023]
[null,null,"C=CC/C=C/C=C/C/C=C\\C(C=O)C1=NNc2c(CCC=C)ccc(C(F)F)c2N1",4.64968877786569,null,"Nc1cc(C(F)(F)F)cc(Br)c1N",2.50709429546337]
[null,null,"CC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(-c3ccccc3)cccc2c1",2.72554764839654,null,"Cc1c(C[NH+]2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@@H]1CNC(=O)CO1",4.69276196016215]
[null,null,"C[C@@H](CC=N)C1=NC(=O)C(Cc2ccc(CCC(=O)O)cc2)=CC1",3.6506630850127,null,"Nc1c2ccncc2cc2cnc(NCCC[NH+]3CCOCC3)nc12",3.89136578919119]
[null,null,"O=C(O)Cc1cccc(-c2ccccc2)c1",1.40836519775635,null,"O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1CC2=C(CCCC2)C1=O",3.39329856322691]
[null,null,"CCC1=CC(N)c2ccc(CC(=O)N3CCC[C@@H](c4ccccc4)C3)cc2C(=O)O1",3.49478521548062,null,"O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1",3.06588876231792]
[null,null,"C=C/C=C/S(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1)Cc1ccccc1",2.87985937950984,null,"Cc1ccccc1C1=CC(=O)C(O)C(C(=O)O)=N1",3.36765978419541]
[null,null,"C[C@H]1CCC2=CC=C[C@@H]([C@@H]3C=C(C(=O)O)[C@H](CC(=O)CN)CC3O)N2C1=O",4.96989505280581,null,"O=P(O)(O)CCCCSc1cc(F)ccc1O",2.63501173234222]
[null,null,"O=C(O)[C@@H](Cc1ccccc1)Oc1ccc2ccc(-c3ccccc3)cc2c1",2.32469598143568,null,"NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O",4.59018829467642]
[null,null,"Nc1cc(CCc2ccccc2)cc2c1CCC=C2",2.36607476770034,null,"C[C@H](N=[N+]=[N-])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",4.2435956003792]
[null,null,"c1ccc2c(c1)ccc1ccccc12",1.19691912603151,null,"Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1",3.93452363734178]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",4.47907276423333]
[null,null,"CC/C=C/C[C@@H](/C=C/C=O)C(=O)NC(=O)CCCc1cccc(-c2ccccc2)c1",3.19300429507078,null,"CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C",4.94562977858195]
[null,null,"CC(C)CCCCCCCCC/C=C/C=C/C=C/C=C/CCC(=O)NCC(=O)O",2.81834128174636,null,"CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)O)CCCCC2",3.42177308880635]
[null,null,"O=C(O)/C(=C\\c1ccc(-c2ccccc2)cc1)Cc1ccccc1",1.81283324355045,null,"NS(=O)(=O)c1ccc(-c2cn(-c3cccc4ccccc34)nn2)s1",2.42184149964219]
[null,null,"CC(=N)c1ccc(-c2ccc(/N=C\\c3ccccc3)cc2)cc1",2.08968902670517,null,"N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1",3.49054602613002]
[null,null,"CCNC(=O)[C@@H](Nc1cccc(C(C)C)c1)[C@@H](Cc1ccccc1)c1ccccc1",2.85054460725164,null,"O=C(O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)O",2.04466995048862]
[null,null,"CC1=CC2=C(/C=C/CCCCC=O)C(C(=O)O)=CC3=CC=CC(=C1)[C@H]32",4.24933653894865,null,"O=C(CCc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1",2.25727071337642]
[null,null,"NC(=O)C(=O)CC1=CCc2cc3ccccc3cc2C1",2.7735506132052,null,"CS(=O)(=O)N1CCC([C@H]2c3ccc(Cl)cc3C(N3CC[NH2+]CC3)=Cc3cccnc32)CC1",4.04257819124171]
[null,null,"O=C(O)[C@@]12CCC=CC1[C@H](Cc1ccccc1)SC2",3.92089452592267,null,"CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12",4.20505878083852]
[null,null,"CC1=CN(CCC(=O)NC[C@@H](C)c2ccccc2)CC(C(=O)O)=N1",3.27973495642487,null,"Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1C",3.29991219924427]
[null,null,"Cc1cnc(N)c([C@H]2CCC(c3cccc(Cl)c3)=NC2=O)c1",3.18559069609619,null,"CN(C)C1=CCN(Cc2ccc(OCCOc3ccc(Cn4ccc(=[N+](C)C)cc4)cc3)cc2)C=C1",3.19854926922661]
[null,null,"C=C/C=C\\N=C\\[C@H]1C=CCC[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(=O)NC(C)C)C1",4.2813493148484,null,"O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)O1",4.96624984508993]
[null,null,"O[C@H]1C[C@H](c2ccccc2)CC=C2C=CCC[C@@H]21",3.64157018902076,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1",3.87043453187238]
[null,null,"C/C=C/C[C@H](CC(=O)O)NC(=O)C(O)/C=C(\\C)c1ccc(O)c(-c2ccccc2)c1",3.56573775336022,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O",4.44841841332712]
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[null,null,"C1=C[C@H](c2cccnc2)Cc2ccccc21",2.85664481549845,null,"C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO",3.62012983463036]
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[null,null,"CC[C@@]1(C(=O)O[C@@H]2C=CNC[C@@H]2C)CC[C@H](CCc2cccc(C(=O)O)c2)C(=O)N1",4.48335777500564,null,"COc1ccc(CO/N=C2/C=C/C=C\\[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc(O)cc3C2)cc1",4.44967270010575]
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[null,null,"CCCCCCCC1=CC(CCCN)=CCC1",2.77155323804149,null,"Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.64963672891865]
[null,null,"CCc1ccc(O)c(O)c1",1.7410129564191,null,"CC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(N)=O)[C@@H](C)O",3.94411894952823]
[null,null,"O=C(O)CC[C@H]1CCc2ccccc2C1",2.33322044732613,null,"CCN1c2ccc(F)cc2N=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21",3.49930225453642]
[null,null,"CNc1ccc(CCCNc2ccccc2)cc1",1.62391179754488,null,"O=C(O)/C(S)=C/c1c(F)ccc(F)c1F",2.930305899869]
[null,null,"C/C=C/C=C/C=C/C=C/C/C=C(\\C)C1=C[C@H](C)[C@@H](CO)CC1",4.50746196794003,null,"N=c1[nH]c2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1",3.27549349731506]
[null,null,"NC[C@@H](N)Cc1ccccc1",2.22282251391634,null,"O=C(Cc1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1",2.14426158509861]
[null,null,"CCC[C@@H](C)c1cccc(N)c1",2.36646561134817,null,"O=C[C@H]1C=NC(C(=O)O)=CS[C@H]1c1cn2c(n1)COCC2",4.84111766542862]
[null,null,"OC12N=CC=C3C=C(Cc4cc(F)c(F)c(F)c4)CC[C@H]1[C@@H]32",4.4449287546086,null,"CCCc1c(OCCCN(C)C(=O)Nc2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12",2.63533313824953]
[null,null,"C/C=C/C=C/Cc1ccc(O)cc1",2.45887384564292,null,"O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1",2.18792241154216]
[null,null,"C[C@H]1CC=C[C@@H](C2CCNCC2)C1",3.64560926059232,null,"N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1",2.72135346504054]
[null,null,"CNCc1ccc2c(c1)[C@H]2C/N=C/C(=O)O",3.51776846934461,null,"O=NC(=O)CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1",2.3052445146674]
[null,null,"C1=CCC(C2=C[C@H]3CSCCC3CC2)C1",4.2359163945696,null,"CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc([S@OH16](F)(F)(F)(F)F)c1",3.17974600620112]
[null,null,"C/C(=C\\c1ccncn1)C1=CSC[C@H](C(=O)O)C1",3.93903885890222,null,"CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1",2.13941988828796]
[null,null,"NCCCc1ccc(O)cc1",1.6442216762476,null,"CC(=O)N[C@H]1C[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O",5.04109976009502]
[null,null,"OCC/C=C/C1=CC=CC1",3.5064921783466,null,"C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",4.45605476255516]
[null,null,"CCNCCCc1cccc(N)c1",1.84658943815851,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)s1",4.04065424893085]
[null,null,"CC(CCO)CCC1=CC=CC1",3.42530888572086,null,"CC[C@H]1CC(O)=C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccc(F)cc1",3.55971136447791]
[null,null,"CN1CCC([C@H]2CCC[C@@H](CC(=O)O)C2)CC1",2.96962004991393,null,"O=P(O)(O)OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O",4.06070697096148]
[null,null,"NCCCCc1ccccc1",1.35476475937415,null,"COc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1OCc1ccccc1",3.1051709940329]
[null,null,"CNC/C=C/C1=CC(C)C(=O)NC(=O)C1",4.04816752180582,null,"Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cn1",2.61041916636731]
[null,null,"CC[C@@H](O)c1cccc(/C=C/c2ccccc2)c1",2.2951152424734,null,"CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C",3.05456513413975]
[null,null,"CCCC(C)C1=CCC[C@H](C)C1",3.66692623577492,null,"Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4)n2)n1",2.59646987106288]
[null,null,"CCCc1ccc(CC(=O)O)[nH]c1=O",2.36056155735205,null,"O=C(CP(=O)(O)O)NO",3.11833150372905]
[null,null,"C/C(=C\\CCc1cccnc1)c1ccc(N)cc1",2.18046217155404,null,"CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)CC[C@H](C(C)C)NC1=O)[C@@H](C)O",4.8360735493044]
[null,null,"CCc1ccc(C)c(C(N)=O)c1",1.68003194602322,null,"CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1",2.47672118177135]
[null,null,"O=C1C[C@]2(CC=N1)CCC=C(c1ccc3ccccc3c1)C2",3.89627813807872,null,"CC(C)[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@@H]1O",5.37722112076143]
[null,null,"Cc1ccc(CCN)c(CC=N)c1",2.75081667308574,null,"O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1",3.59045972927342]
[null,null,"Cc1cc(C)c2ccc(CN)cc2c1",1.89546046734894,null,"O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O",4.5350040528026]
[null,null,"CCC[C@@H](C)C1C=CNCC1",4.29414142844008,null,"C[N+](C)(CCOP(=O)(O)O)CC(=O)c1ccc(-c2ccc([C@@]3(O)C[N+](C)(C)CCO3)cc2)cc1",3.85183602438456]
[null,null,"CCCCCCCc1cc(C=O)cc(CN)c1",2.1652329279944,null,"C[C@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCC[NH+]3CCCC3)cc2)[C@@H]1c1ccc(O)cc1",4.32868949492914]
[null,null,"CNC[C@@H](C)Cc1ccncc1",2.58258716626384,null,"O=C(O)c1ccc(-c2ccccc2)nc1",1.51643615994881]
[null,null,"C[C@H](O)c1ccc(O)c(C(=O)O)c1",2.37752200644854,null,"C/C(=C\\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F)C(F)(F)F",3.72708407578457]
[null,null,"C[C@@H](CCCNC(=O)CN1CSC=C1N)CC(=O)O",3.44646207361547,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)cc1F",3.96668167763526]
[null,null,"c1csc(CC2CCNC2)c1",2.85850200861519,null,"COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12",3.15480889736703]
[null,null,"NCCCC1=CC[C@@H](N)CC1",3.38963343203048,null,"C=C1CC(=O)C(O)=C(C(=O)O)O1",3.74030334800833]
[null,null,"CCN(C)CCCc1ccc(N)cc1",1.86774685788148,null,"COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC",4.6772585867815]
[null,null,"C=CCC1=CC[C@H](N)CC1",3.763890569463,null,"O=C1c2cccc(O)c2C(=O)c2c(O)cccc21",2.05196219522268]
[null,null,"CCC[C@@H](C)c1ccccc1",1.92462549158383,null,"Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1",2.97196098779274]
[null,null,"CC1C=CC(CCc2ccccc2)=C1CCCCCO",3.10136528540893,null,"Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H]([NH3+])C1",3.46460228445263]
[null,null,"CC(C)C(C)c1ccc(NC=O)c(/C=C/CO)c1",3.36754110287673,null,"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12",2.54470874180214]
[null,null,"N[C@H]1CC=C(CCCN2C=CN=CC2)CC1",4.12270784741335,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCCC2)cc1",3.46637726028117]
[null,null,"NCC[C@@H]1C=C[C@@H]2NCCC=C2C1",4.6095311229405,null,"C[N@@H+]1Cc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c3cc4ccc(Cl)cc4cn3)sc2C1",4.30651537587345]
[null,null,"CC1=C/C(=C/Cc2ccccc2)C(C/C=C/CO)=C1",3.04080530716088,null,"O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F",2.71088497466309]
[null,null,"CCc1cc(CCCNC)ccn1",2.11089006185913,null,"Oc1cccc(O)c1",1.6865202184268]
[null,null,"C/N=C/[C@H]1CCC(O)=C(C(C)CO)C1",4.6615849140894,null,"O=c1ccc2cc(Cl)ccc2[nH]1",1.82031893697344]
[null,null,"C/C(=C\\C/C=C/c1ccccc1)C1=C[C@@H](C)[C@@H](N)C=C1",3.95229583229072,null,"O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2C[N@@H+]2CC[C@@H](O)C2)cc1",4.46943688860231]
[null,null,"NCCc1cccc(C2CC=C[C@H](O)C2)c1",3.27840198522773,null,"FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c1",3.39556480961992]
[null,null,"C/C=C/Cc1ccc(O)cc1",2.12326733381584,null,"COCCn1c(C[C@@H](C#N)C(=O)NC(C)C)c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21",3.3068138616929]
[null,null,"NC/C=C/c1ccncc1",2.40848740381079,null,"O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC(O)(O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1",4.69790640812439]
[null,null,"C[C@@H](Cc1cn(C)c(=O)cn1)C1=C[C@@H](CN)CCC1",4.05889027444259,null,"COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC",2.03395914516905]
[null,null,"CC(=O)NC/C=C(\\C)c1cccc(O)c1",2.36416351280016,null,"N=C(N)c1cc2c(O[C@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1",2.93619832143638]
[null,null,"CC[C@H]1CO[C@@H](CO)[C@@H](O)C1",3.66750340121287,null,"CC(C)COc1ccc2c(c1)[C@]1(COC(=N)N1)c1cc(-c3cncnc3)ccc1O2",4.00310723027982]
[null,null,"NCCCc1ccc(O)cc1",1.6442216762476,null,"CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3C[C@H]4C[C@H]4C3)c2)n(C(C)C)n1",3.79377207753668]
[null,null,"CCCCCCc1ccc(O)c(N)c1",1.85933975728977,null,"CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1",1.83065508054478]
[null,null,"CNC(=O)Cc1cccc2c1C[C@H](C)CC2N",3.24930714074863,null,"COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1",2.74213696045222]
[null,null,"CC(O)C1=CCC(C(N)=O)[C@H](C)C1",4.17384543935885,null,"COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn1",3.63049832576759]
[null,null,"C/C(=C\\Cc1ccccc1)c1cccc(CN)c1",2.0258432366428,null,"Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1",2.31076851007497]
[null,null,"Cc1c(O)cc(O)cc1C1C=CC(O)=CC1",3.57120783997398,null,"COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC",2.4202452128274]
[null,null,"Cc1cc(-c2cccc(O)c2)cc(C)n1",1.89253971221051,null,"COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc2cccc(Cl)c2)c(C)c1C",3.7898982901807]
[null,null,"CC[C@H](CO)c1cc(COC)ccc1NC=O",3.08094412084502,null,"O=C(O)CCc1ccco1",1.86087321282936]
[null,null,"C/C(=C\\CN)c1ccc(N)c(O)c1",2.6317184313275,null,"CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)CC1",3.0676733231229]
[null,null,"CCC(CCO)c1ccccc1",2.2372925961281,null,"COc1nc(-c2cccc3c2O[C@H](CNC(=O)C2CCOCC2)CO3)ccc1Nc1cccc(C[NH+](C)C)c1",3.78797066584916]
[null,null,"CNC(=O)CCc1cccc(N)c1",1.7964128269319,null,"Cc1cc(C)n(C(=O)CCNc2ccc(S(N)(=O)=O)cc2)n1",2.28461797257137]
[null,null,"CC1=CC=C(C#N)C=C([C@@H](N)O)C1",4.39409051323587,null,"NC(=O)c1ncc(N[C@H]2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn12",3.95801502192148]
[null,null,"CC(=O)/C=C/C1=C(C[C@@H](C)CN)CC=C1",4.01172849741558,null,"Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCC[NH2+]4)cc3)ccc21",3.71572482268303]
[null,null,"c1cncc(C[C@@H]2CCN[C@H]3COC[C@H]3C2)c1",3.70448448838515,null,"Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)c2n1",4.47783253265592]
[null,null,"CCc1cc(C)ccc1N",1.75123859744474,null,"O=C(O)/C(S)=C/c1ccc(F)cc1",2.3735272225363]
[null,null,"CCCCCCCc1cccc(N)c1",1.63121212415367,null,"CC(C)(C)c1nc(-c2nccs2)c2c(N)c(C#N)c(N)nc2n1",3.19563867407273]
[null,null,"N[C@@H](CC(F)(F)F)[C@H](O)c1cccc(-c2cccnc2)c1",3.13149373969918,null,"O=C(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1=O)[N@@H+](O)CO",5.75824157580971]
[null,null,"C/C=C/CC[C@@H]1CCN[C@H](CO)C1",3.70221304656453,null,"CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1",1.8305473743388]
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[null,null,"Nc1ccc(Cc2cccnc2)cc1",1.70584981646136,null,"COC1C(=O)C=C2NC(=O)[C@@H](C)CCC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H](C)C[C@@H]1C2=O",6.26577121202555]
[null,null,"CCC1=CCC[C@@H](CCO)C1",3.26557636007018,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)[C@H](O)c1nc2ccccc2s1",4.12156622930079]
[null,null,"CCC[C@H]1C[C@@H](Cl)CC[C@@H]1CCNC",3.7706429405486,null,"[NH3+]Cc1cccc(Cn2nnc(-c3o[nH]c(=O)c3C[C@H]([NH3+])C(=O)O)n2)c1",4.3638522653356]
[null,null,"Cc1cc(CCCO)c(/C=C/C(F)(F)F)s1",3.12191591720879,null,"O=C(O)CNS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1",1.99870287823704]
[null,null,"Cc1nccc2c1CN[C@@H](CO)C2",3.434990637976,null,"CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1",2.69954146931497]
[null,null,"O=C1Cc2ccccc2CN1",2.17467774014338,null,"CC(=O)N(C)c1ccc(Cl)cc1Cl",2.0228478948052]
[null,null,"CC/C=C/C=C/[C@@H](C)c1ccc(C(=O)O)c(O)c1",3.16639039644031,null,"Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2Cl)n(C)c1=O",3.2272966096113]
[null,null,"C/C(=C\\Cc1cc(F)ccc1Cl)[C@@H]1CCCNC1",3.07908953763525,null,"NC(=O)c1nnc(N[C@H]2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12",3.86660456038302]
[null,null,"OC/C=C/C1=CCCCC1",3.03314947277631,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)OP(=O)(O)O",4.94506727407023]
[null,null,"Cc1ccc(N)c(CCCO)c1",1.94798911385538,null,"COC[C@@H](Oc1cc(C[C@@H]2C[S@@H](O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F",5.31606861678322]
[null,null,"C/C(=C\\CN)c1ccccc1",2.03657254473395,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)(C(=O)O)C[C@@H]1O",4.82006654461572]
[null,null,"NCCCc1ccccc1",1.34266300062776,null,"O=C(O)c1ccccc1C(=O)c1ccc(F)cc1",1.50915419522268]
[null,null,"CN(C)C/C=C/c1ccc(C(N)=O)cc1",2.03768471355063,null,"COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1",4.48766000417111]
[null,null,"CN[C@@H]1CC(c2cccc(Br)c2)=CC[C@@H]1CO",3.48045370376008,null,"CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1",3.95555121635768]
[null,null,"CCC[C@@H](CCN)Cc1cccc(C)c1",2.45594498093206,null,"CC[NH+]1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1",3.56404001577945]
[null,null,"Cc1ccnc(CC[C@H](N)O)c1",2.94514673022929,null,"O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1",2.17451705108034]
[null,null,"NCCCCc1ccccc1",1.35476475937415,null,"Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1",1.82707515212142]
[null,null,"CNCCCc1ccncc1",1.86756139398953,null,"CS(=O)(=O)NCc1ccc(-c2cccc(C(=O)O)c2)cc1",1.776572798151]
[null,null,"Cc1cccc(CCC(=O)NO)c1",1.71140898077805,null,"COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1",2.75040352877722]
[null,null,"CC(C)c1cccc(CC(=O)O)c1",1.64294480495388,null,"CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(-c5c(C)ccn(C)c5=O)cnc4Cl)c3c2)n1",3.10290846838373]
[null,null,"NCCCc1ccc(O)cc1",1.6442216762476,null,"NS(=O)(=O)c1c(F)c(F)c(N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c(F)c1F",4.13984703403556]
[null,null,"CCc1ccc(C(C)/C=C/c2ccccc2)cc1",2.33765488744381,null,"C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O",4.30576496683309]
[null,null,"CC[C@@H](C)C1=C[C@@H](C)C(=O)NC(=O)C1",4.01284307143703,null,"Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",2.20222912364657]
[null,null,"N=CC(/C=C/c1ccccc1F)CC(N)=O",3.39680609172223,null,"CCCN(c1cc2cc(c1)C(=O)N[C@H](C[NH2+][C@@H](C(=O)NCC(C)C)[C@H](C)O)Cc1cccc(c1)CCCC2)S(C)(=O)=O",6.1387526438136]
[null,null,"NC/C=C/[C@@H]1C[C@@H](N)[C@@H](O)CS1",4.99255189905075,null,"Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3[NH3+])c(F)c3c2C(=O)NC3)cn1",4.17907763220235]
[null,null,"C=C/C=C(\\C)C1=CC(C)NC(=O)C1",4.41296875499411,null,"O=C(O)c1ccc(-c2cc(F)cc(F)c2)cc1",1.6391762381417]
[null,null,"Cc1cc(C/C=C/N)ccn1",2.83407527426248,null,"CCCc1ccc(NC(=O)c2ccccc2NCC2=CCC(=O)N=C2)cc1C(F)(F)F",2.78468301394722]
[null,null,"CCCc1cc(C(=O)NO)cc(C)n1",2.27463159783788,null,"Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2",2.83482071295598]
[null,null,"NCCCC1=C[C@@H](CCC(=O)O)CCC1",3.2283032226903,null,"CCCCCCCC/N=C1/SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)N12",4.217246526066]
[null,null,"Cc1ccc2ccccc2c1",1.23769985552799,null,"O=C1CN(C(=O)c2cncc(-c3ccccc3)c2)c2ccccc2N1",2.10196799065504]
[null,null,"O=Cc1ccc2c(c1)=C(O)C(c1ccccc1)=CCC=2",2.86995213491398,null,"Cc1ccc(-c2cc3c(N[C@@H](c4ccc5occc5c4)P(=O)(O)O)ncnc3s2)cc1",3.27803183934457]
[null,null,"CCN1CC(Cc2ccccc2)=C(Cc2ccccc2)C[S@]1=O",3.31741942253842,null,"CCOc1ccc(C(C)=O)cc1Nc1ccc2ccn(S(C)(=O)=O)c2c1",2.36865064330981]
[null,null,"O=C1N=CCc2ccccc21",2.55715177860492,null,"N#CC1C(=O)c2ccccc2C1=O",2.45506667308574]
[null,null,"C=CC/C(C)=c1\\ccc2c(c1)C(c1cccc(OC)c1)=C(CC)C=c1ccccc1=2",3.37198226171851,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O",3.37986973501646]
[null,null,"O[C@H]1C=C(Cc2ccccc2)c2scc3cccc(c23)C1",3.14802535140115,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1[NH3+]",4.65399947935458]
[null,null,"CC(=O)/C=C/C1CCC(c2ccccc2)CC1/C=C/c1ccccc1",3.40080511247268,null,"CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1",2.97525294056365]
[null,null,"Cc1ccc(-c2ccc(O)c(C3=CC(c4ccccc4)=CC=CC3)c2)cc1",2.46976004168222,null,"O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1",2.69422124268412]
[null,null,"FC(F)(F)c1cccc(C/C=C2\\C=C[C@@H]3C=NCCC3C2)c1",4.19528685273266,null,"S=C=Nc1ccc2oc(C3=NCCN3)cc2c1",3.1703364279944]
[null,null,"Cc1ccc2ccc3cc(-c4cccc5c4CCNC5)ccc3c2c1",2.23696745239285,null,"O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1",2.90162684172695]
[null,null,"c1ccc2c(c1)Cc1ccccc1C2",1.65486949141231,null,"CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1",2.69039647700044]
[null,null,"COc1ccc2c(C)cn(Cc3ccccc3)c(=O)c2c1",1.83112823581678,null,"CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1",4.14715295841079]
[null,null,"Cc1cccc2cccc(O)c12",1.76386735326304,null,"NC(=O)Nc1snc(S[C@@H]2CCCCc3ccccc32)c1C(N)=O",3.17256958531661]
[null,null,"Cc1ccc2ccccc2c1",1.23769985552799,null,"CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1",3.00975501360547]
[null,null,"C/C=C/C1CC(=C(C)C)CCC[C@@H]1c1ccccc1",3.48845016800815,null,"O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1",3.31619446009322]
[null,null,"C1=C(c2ccc3ccccc3c2)Cc2ccccc2C1",2.16342348769913,null,"CCOc1cncc(N2CCC[NH2+]CC2)c1",3.46849741151854]
[null,null,"C=CC(C#CC)C/C=C/CNC(=O)c1cc(C=O)cc(CC(C)C)c1",3.72197571177827,null,"OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",3.59544527781993]
[null,null,"CCCCCCc1cc(-c2cccc(C)c2)cc(-c2cccc(O)c2)c1",1.9739433356175,null,"C[C@H](c1ccccc1)[C@H](C[C@H](O)C[N@@H+]1CC[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O",5.5259606242896]
[null,null,"C=CC(/C=C/c1ccc(Cc2ccccc2)cc1CC(C)C)CO",3.12442773011299,null,"OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O",3.52085887831823]
[null,null,"C=C/C=C(C)/C=C/C1=C2C=C3CCC4=CCCC[C@@H]4C3=C[C@H]2C=C1c1ccccc1",4.4908758399724,null,"CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O",2.79618912238784]
[null,null,"CCc1ccccc1-c1ccc2c(c1)CCCCC2C",2.43558968859196,null,"O=C1CCCCCCCCNC(=O)c2c(O)cc(O)c(Cl)c2C1",3.1167507765855]
[null,null,"C=C/C=C\\Cc1cc(/C(=C/C)CC)c(C/C=C(\\C)c2ccccc2)cc1/C(C)=C/C",3.39293886790302,null,"Cc1ccc(S)c(S)c1",2.75576262261017]
[null,null,"C=CC/C=C(C)\\C=C\\c1cc(-c2ccccc2)c2c3c(cc(C)c2c1C)CCC=C3",3.17449424740724,null,"Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1",2.02883941326445]
[null,null,"CCc1cccc(/C=C/c2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)c1",2.18329379400585,null,"CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O",3.72780235269759]
[null,null,"c1ccc(-c2cncc([C@@H](c3ccc4c(c3)CCCC4)c3cnccn3)c2)cc1",2.91761732931061,null,"C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O",2.99514651312463]
[null,null,"Cc1ccc(CO)c([C@@H](O)Cc2ccccc2)c1",2.3181619358253,null,"CC[C@@H](C)Nc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O",4.54146191421583]
[null,null,"C/C=C/CCc1c2ccccc2c(C)c2cc(CCCC(C)C)ccc12",2.46878167241584,null,"N=C(N)Nc1ccc(O)c(/C=N/C/C=N/Cc2cc(NC(=N)N)ccc2O)c1",3.42969866892301]
[null,null,"Cc1ccccc1-c1cc(Cc2cccnc2CO)ccn1",2.24781302064829,null,"COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1",2.79496507010852]
[null,null,"Cc1ccccc1Cc1cncc(Cc2ccccc2)c1",1.81023543184656,null,"O=C(O)c1ccnc(C[NH2+]Cc2ccccc2)c1",2.94386986386173]
[null,null,"Cc1ccccc1-c1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.49291033019597,null,"Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2",3.47897876167135]
[null,null,"CCCC[C@H]1C=CC2=C[C@H]3C=C(CC)N[C@H](CCc4ccccc4O)C3=CC=C2C1",4.52244463081033,null,"NS(=O)(=O)c1ccc(/N=C(\\S)Nc2ccc(F)cc2)cc1",2.34515794403959]
[null,null,"C/C=C\\C=C\\[C@H](/C(C)=C/CC)c1cc2c(CO)cccc2cc1-c1ccccc1C",3.4877847054675,null,"COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C",2.3241453914026]
[null,null,"C=CC[C@H](Cc1ccc(O[C@@H](C)[C@@H](C)CC)cc1)c1cccc(C2C=CCCC2)c1",3.90116970958269,null,"COc1ccc(C[C@H]2SC(=O)NC2=O)c(OC)c1",2.71391080460358]
[null,null,"CC(C)c1cccc(-c2ccc3c4c(ccc3c2)[C@H]2CC3CCCC[C@H]3C[C@H]2C4)c1",3.56895470307757,null,"O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1",2.47038011358365]
[null,null,"C(=C/c1ccccc1)\\Cc1ccccc1",1.59126234957314,null,"O=C(NO)C1=CCCCC1",2.68397760843375]
[null,null,"C/C=C/C=C/c1ccc2c(c1)Cc1ccc3cc(-c4ccccc4)ccc3c1C2",2.55508835622605,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[N@@H+](Cc3ccccc3)CC[NH2+]2)c1",4.77760202885832]
[null,null,"OCc1cccc(-c2ccc(-c3ccccc3)cc2)c1O",1.73726455359736,null,"C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O",6.24107927203035]
[null,null,"CC(C)Oc1ccc(/C=C/c2ccc3ccccc3c2)cc1",1.81583681872521,null,"O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O",4.85635446098342]
[null,null,"NCCCCCCc1ccc(O)c(Cc2cccc(-c3ccccc3)c2)c1",1.98934757819634,null,"O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12",2.00480633229657]
[null,null,"CC1=C[C@@H]([C@@H]2C=NC(=O)c3ccccc32)CCC1",3.66245077276351,null,"N=C1N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21",3.68701648555609]
[null,null,"CCCC(=O)[C@@H]1CC=C(C)C[C@H]1CCCC(C)c1ccccc1",3.56232342960545,null,"CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1",3.58434614110197]
[null,null,"CCc1cc(-c2ccc3c(c2)CCc2cc([C@H]4C=CCCC4)c(C)cc2-3)ccc1C",3.13265190471855,null,"CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)CCC(=O)O)cc1",2.28499835385347]
[null,null,"c1ccc(C(c2ccccc2)c2ccccc2)cc1",1.14398729039207,null,"O=C(O)C[NH2+]CP(=O)(O)O",4.66879982821397]
[null,null,"Nc1ccccc1-c1ccccc1",1.34248711842987,null,"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O",2.01985799329827]
[null,null,"C/C(=C\\CCC/C=C(\\C)c1ccc(C(C)C)cc1)Cc1ccccc1",2.32931905849516,null,"Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1",2.27462481931901]
[null,null,"C[C@@](CCCc1ccccc1)(C(=O)O)c1cccc(-c2ccncc2)c1",2.56784456038301,null,"CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O",3.19194997312093]
[null,null,"O=C1Cc2ccc3sc(=O)[nH]c3c2C(=O)N1",2.94234232150217,null,"CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\\SC(=N)NC3=O)o2)cc1",2.76998136885798]
[null,null,"Cc1cccc2cc(C(C)(C)c3ccccc3)ccc12",1.85725587636309,null,"Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1",3.46025499428024]
[null,null,"CC1(C)Cc2ccccc2C2=Cc3ccccc3C[C@H]21",3.00981594853891,null,"Cc1cc2oc(=O)cc(CP(=O)(O)O)c2cc1C",2.51194042599191]
[null,null,"CCCNC(=O)c1c(O)cc2sccc2c1C",2.39125512521207,null,"O=C(Cc1ccccc1)Nc1nnc(N[C@H]2C=[N+](c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1",3.53959486833621]
[null,null,"O=c1c2ccc(CC3CCCCC3)cc2c2ccccc2n1CCc1ccccc1",2.06671154354199,null,"O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1",3.76907921689419]
[null,null,"C/C=C\\[C@@H](/C=C/C)C(C)/C=C/[C@H]1C=CC(C)=C(CNC)C=C1",5.17223466926507,null,"CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O",4.19709496690903]
[null,null,"CNC(=O)c1ccc2c(c1)=C1C(=CN3CCCC[C@H]13)C=C(C(=O)O)N=2",3.77496535801691,null,"O=C(O)c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCO2",2.56328506643345]
[null,null,"C=CCC[C@@H]1CCc2cc(/C=C/c3cccc(C)c3)c(/C=C/C)c3cc(C)cc1c23",3.51840984068796,null,"COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1",3.12417811181682]
[null,null,"CCc1cc(/C=C/C=C/CC=C(C)C)ccc1C",2.62952404137653,null,"CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C",2.98196761597285]
[null,null,"CS(=O)(=O)c1ccccc1C(N)=O",1.78035287218077,null,"C[P@](=O)(O)c1ccc(C(=N)N)cc1",3.19815503812275]
[null,null,"CC(C)c1cccc2c([C@@H](N)CO)cccc12",2.52410778696613,null,"COc1ccc(COc2cnc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1",2.67776703730095]
[null,null,"CCCCc1ccc(-c2ccc([C@H](C)Cc3ccccc3)cc2)cc1",2.12234629866607,null,"CCC(=O)Nc1cccc(N(C(=O)OCc2ccc(F)cc2)c2ccnc(Nc3ccn(C)n3)n2)c1",2.71107555606524]
[null,null,"Cc1cccc(-c2cccc(C3=CC(C)(C)CC=C3)c2)c1",2.51584823581678,null,"Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)n1",3.23380311655411]
[null,null,"C=CC/C(=C\\c1ccc(C)cc1C)c1cccc(/C(C)=C/CCC2=CC=C(C)C2)c1",3.19744471147122,null,"CC(=O)N1CCC[C@@H](C)C1",2.29095192477436]
[null,null,"CC(C)Oc1ccc2c(ccc3ccc(-c4ccccc4)cc32)c1",1.81771895783617,null,"O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl",3.69629593611601]
[null,null,"CCC1=CC(=O)N2[C@H]3C1CCC[C@@H]3C[C@]2(C)c1ccccc1",4.18148182472893,null,"CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(C[NH+](C)C)cc1)c1ccccc1",3.26592483202009]
[null,null,"CC1=CCCc2cc([C@H]3CCCC3(C)C)ccc21",3.16886962813299,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)C[N@H+]21",6.11542056768098]
[null,null,"CC/C=C/C(C)c1cc(Cc2ccc(C)cc2)ccc1CCC[C@@H]1C=C[C@H](C)CC1",3.83307623897762,null,"Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1",2.10157502017996]
[null,null,"CCCC/C=C/C/C=C/C(=C\\Cc1ccccc1)c1cccc(C(C)C(C)CC)c1",3.55833906163446,null,"C[C@@H](C[NH+](C)C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1",3.38532162246451]
[null,null,"CCCn1cc2ccccc2c1",2.19939870426498,null,"OCC(O)CO",2.42638900982462]
[null,null,"Cc1cccc2ccc(CO)c(O)c12",2.08629952060338,null,"COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1",2.3690760112947]
[null,null,"CCc1cccc(Cc2ccc(F)cc2)c1",1.49505115093361,null,"O=C(O)c1sccc1S(=O)(=O)NC1CC1",2.24609465726545]
[null,null,"C/C=C/C1=CC[C@@H](CC(C)c2ccc(-c3ccc(CC/C(C)=C/C)cc3)cc2)C=C1",3.68396231744842,null,"CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O",2.40360938097302]
[null,null,"O=C(O)c1ccc([C@@H](c2ccccc2)c2cccc(-c3ccccc3)c2)cc1",2.24056371126682,null,"Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3)nnc12",2.12159169008084]
[null,null,"CC(=O)N1C=CC2=CC=CC(CCc3ccccc3)C2=C1N",3.62127038415007,null,"CC(C)C[C@H](NP(=O)(O)O)C(N)=O",3.26814810938972]
[null,null,"O=Cc1cncc2cnccc12",2.57270288008915,null,"c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1",3.6248590157355]
[null,null,"Cc1ccc(-c2ccccc2)cc1C",1.24857366261521,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.53130958813491]
[null,null,"Cc1cc(-c2ccc(-c3ccccc3)cc2)ccc1CC(C)C",1.67580340933746,null,"Nc1ccc(C(F)(F)F)cn1",2.06171863868449]
[null,null,"C[C@@H]1C=Cc2ccc(-c3ccccc3)cc2C1",2.6532490373753,null,"O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12",2.56363951262096]
[null,null,"C/C=C\\[C@H](C)c1ccc(-c2cccc([C@H](/C=C/C/C=C/CCCC)CCO)c2)cc1",3.63808485769886,null,"O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12",2.35928340823057]
[null,null,"O=C([C@H]1[C@H](c2ccccc2)C(O)=C2C=C(c3ccnnc3)C=CN21)N1CCCC1",3.87810647782989,null,"CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1",3.06311318342058]
[null,null,"CCOc1ccc(Cc2ccccc2)cc1",1.29649839351527,null,"Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O",2.40893118000682]
[null,null,"CCCCC1=C[C@@H]2C(=C(C)C=CN2C[C@@H](O)C=C(C)C)C=C1CCCN1CCNC1",4.59286997818713,null,"CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12",3.44934330338842]
[null,null,"C/C=C(/CC)c1cccc([C@@H](c2cccc(O)c2)c2cccc(F)c2)c1",2.88498432753478,null,"O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1",2.75540121413957]
[null,null,"CC[C@@H](C)CCCC/C=C/C=C/C=C/c1ccccc1",2.84659128010389,null,"CNS(=O)(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1",3.40225722974473]
[null,null,"C/C=C/C1=CC[C@H](/C=C\\c2ccc(Cc3ccccc3)c(C)c2)C[C@H]1C[C@@H](O)CO",3.95806514774327,null,"COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1",3.11420416187392]
[null,null,"Cc1occc1-c1cccc2ccncc12",2.21996025930905,null,"Cc1ccc(C(N)=O)cc1-c1nnc2ccc(CCc3ccc(F)cc3F)cn12",2.46247824234674]
[null,null,"COc1ccc(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)cc1",1.61651039869129,null,"CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1",2.87386489417987]
[null,null,"C=CC1=C2C=NC3=C4C5=C(C=C(C=C1)C24)[C@H](O)C[C@@H](C)C[C@@H]5c1ccccc13",5.02133524297407,null,"CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12C[N@@H+](Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1",4.95907225147784]
[null,null,"CC(C)c1ccc(-c2ccc3ccccc3c2)cc1",1.50247999247556,null,"Cc1c(Cl)nc(C2CC2)nc1Cl",2.52001319602322]
[null,null,"COc1ccc(-c2ccc(-c3cccc(C(C)C)c3)cc2)cc1",1.57895585688991,null,"Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1",2.26459368685708]
[null,null,"C1=Cc2c3ccccc3cc3cccc(c23)C1",2.34635707957811,null,"Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[P@@H](=O)O)[C@H]2O)c(=O)[nH]1",4.53786348229624]
[null,null,"CCC/C=C/Cc1cccc2cc(C(C)C)ccc12",2.20943355890913,null,"CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1",3.95902034918564]
[null,null,"Cc1cc(=O)[nH]c2c(CCc3ccccn3)csc12",2.67051887359444,null,"COc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",3.23142815606249]
[null,null,"C/C=C\\CCNC(=O)c1ncc(C(=O)NC)cc1/C=C\\Cc1ccc(CC)c(C)c1",2.93278831845247,null,"O=C(O)[C@@H](O)Cc1ccccc1",2.0646362407188]
[null,null,"C=C[C@H](/C=C/Cc1cccc(-c2ccccc2)c1)C(=O)O",2.86818899904383,null,"C[n+]1nc(S(N)(=O)=O)sc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1",3.01798665014386]
[null,null,"COc1cccc(Cc2ccc(-c3ccccc3)cc2)c1",1.44789498519643,null,"C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCCNC(=N):NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O",6.81064377877302]
[null,null,"Cc1ccc2c(C)c3ccccc3cc2c1",1.77150165260585,null,"CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1",4.33242328357183]
[null,null,"C#C/C(=C\\C=C(C)\\C=C\\C=C)C(=O)NCCc1ccccc1",2.91933452343986,null,"CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O",2.6266579984443]
[null,null,"CCc1ccc(Cc2cc(C)cc3cc4ccccc4cc23)cc1",1.94042752926474,null,"CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O",3.12417386753556]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"COC1=C(CNC(=O)c2c(C)n([C@H](C)C3CC[NH+](CC(C)(F)F)CC3)c3ccccc23)C(=O)N=C(C)C1",4.56290680286937]
[null,null,"C=C(/C=C/c1ccc(Cc2ccccc2)c(C)c1)c1ccccc1",2.10513544135265,null,"Nc1nc(N)c2nc(-c3cccc(Br)c3)c(N)nc2n1",2.54893997121561]
[null,null,"C/C=C/C(C)c1cc2cc(C(C)C)ccc2cc1-c1ccc(-c2ccccc2)cc1",2.78899928612624,null,"CN1C(=N)N[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)C1=O",4.19299886030707]
[null,null,"CC(C)c1ccc2c(c1)C[C@@H](C(=O)[C@H](C)CC(=O)O)C[C@@H]2C",3.62537956421452,null,"C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC=C[C@H]1C(=O)O",4.23963463554044]
[null,null,"CC1N=CC=C1Cc1ccncc1",3.51994565493628,null,"Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2",3.58645871460958]
[null,null,"C(=C/c1ccccc1)\\CCCCC1CCNCC1",2.11698209265858,null,"Nc1nc(N)nc(OCCOc2ccccc2)n1",2.10023702362505]
[null,null,"C/C=C/c1ccc(C(=O)NC[C@@H]2C=CC=CO2)cc1",3.18419229416415,null,"O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCCCCC[NH2+][C@H]1CCCc2[nH]c(=O)ccc21",4.80256775280408]
[null,null,"C=CC/C(C)=C/C/C=C\\CC(C)c1ccc(NCC)cc1",3.28625542668399,null,"[NH3+]CCC[NH2+]CCCCCC(O)(O)C(F)(F)F",4.74252812030209]
[null,null,"NCCCc1cccc(C2=CC=CC2)c1",2.40101423768503,null,"CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nc2ccccc2s1",4.09777376338849]
[null,null,"C=CCC=C=CC(/C=C/CN1C=COCC1)c1ccccc1",4.38440938668599,null,"Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O",4.3071104765566]
[null,null,"C1=C(/C=C/c2ccccc2)CCCC1",2.20766080547235,null,"O=NC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O",4.25910269411012]
[null,null,"CCc1cccc2cc(CN(C)CC)ccc12",1.91050408184055,null,"Cc1nc(C)c(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)o1",2.26758416145608]
[null,null,"CC(C)c1ccccc1",1.11010800722555,null,"CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1",3.49880403275738]
[null,null,"C=C(CC1=CCN(CCCC)CC1)C1=CCCCC1",3.05340027219584,null,"C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1",3.21152814984473]
[null,null,"COc1ccc(/C=N/C/C=C/C2=CC=CC2)cc1",3.0568528715652,null,"O=C(Nc1nccs1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1",3.8108210675199]
[null,null,"c1ccc2ccccc2c1",1,null,"CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1",4.46355202867313]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1",3.14665397153043]
[null,null,"C/C=C/c1cccc(C(=O)NCc2ccccc2)c1",1.69310125121682,null,"CCC(CC)O[C@@H]1CC(C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O",4.49401620778122]
[null,null,"CN(Cc1ccccc1)Cc1ccc(-c2ccccc2)cc1",1.46960335718675,null,"CNc1nc(=O)c2c(nc(-c3ccc(P(=O)(O)O)cc3)n2CCOc2ccc(Cl)cc2)[nH]1",2.90162943470362]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"COc1cnc2c(NCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1",2.53389569075199]
[null,null,"Cc1ccccc1C[C@H](C/C=C/c1ccccc1)c1ccccc1",2.44217054446517,null,"COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC",3.59999966532414]
[null,null,"c1ccc2ccccc2c1",1,null,"O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1",5.01568008357431]
[null,null,"c1cc(-c2ccncc2)ccn1",1.64254137733809,null,"CCN(CC)c1ccc2c(C)cc(=O)oc2c1",2.11468262112042]
[null,null,"Cc1ccc2c(c1)CCCC2O",2.47155730201045,null,"CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O",3.36335882245319]
[null,null,"NCc1ccc(C2=CC=CC2)cc1",2.34189885932056,null,"Nc1ccc2cccc(O)c2n1",2.04805966095534]
[null,null,"c1ccc(CC(c2ccccc2)c2ccccc2)cc1",1.38870543839755,null,"CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc([C@H](O)CC)nn2)[C@H]1NC(C)=O",4.47680508103075]
[null,null,"CCN1CCN(C/C=C/C=C/c2cccnc2)CC1=O",2.72022985374687,null,"O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1[NH2+]2",6.41469916462779]
[null,null,"C/C=C(\\C)c1cccc(-c2ccccc2)c1",1.7669444619704,null,"Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+]",3.05730121554873]
[null,null,"C(=C\\c1ccc2ccccc2c1)\\Cc1ccccc1",1.75671534028565,null,"NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)c(F)c(F)c2)cc1",1.95714473575299]
[null,null,"C(=C/C1CCCCC1)\\c1ccccc1",1.9199179483295,null,"C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(=N)N1",3.42823144995314]
[null,null,"CC(C)c1ccccc1",1.11010800722555,null,"Cc1ccc(C2CC2)cc1C(=O)C[C@H](O)C(=O)O",2.68499253537281]
[null,null,"Cc1ccc(-c2ccncc2)cc1",1.42133732085902,null,"CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc21",3.31847259244733]
[null,null,"Cc1cccc(/C=C/c2ccccc2)c1",1.54146074118154,null,"O=C1CC[C@@H](CO)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCN1",5.4245528261655]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"CN(O)C(=O)C[C@@H](CCCc1ccccc1)CP(=O)(O)O",3.12679203548108]
[null,null,"CCCc1ccccc1",1.0804143977581,null,"C[C@H]([NH3+])C(=O)N[C@@H](CSSC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccc(NC(=N)N)cc1)C(=O)O)C(=O)O",4.85369240169358]
[null,null,"OC1=CC(c2ccccc2)=CCC1",2.45058387956348,null,"CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C=N)n1",2.94785014880432]
[null,null,"C=CCCC1=C(O)C(c2ccccc2)=CC1",2.77771670277308,null,"COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1",2.34575892848433]
[null,null,"CNCc1ccc2c(C)cccc2c1",1.7629340472306,null,"O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(F)c1",2.6765964300135]
[null,null,"CCC(C)/C=C/C/C=C\\c1ccccc1",2.84338681584134,null,"COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1",2.45635515758921]
[null,null,"CCCC/C(C)=C/c1cccc2cnccc12",2.20458997273537,null,"[NH3+]Cc1ccc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)NCC(c2ccccc2)c2ccccc2)cc1",3.70222583837187]
[null,null,"CC(c1ccc(F)cc1)[C@@H]1CCC[C@@H](C)C1",3.01004692487935,null,"O=C(c1ccccc1Cn1cncn1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O",3.43502126468275]
[null,null,"c1ccc(-c2ccsc2)cc1",1.56657656007345,null,"COCCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1",2.80263271013787]
[null,null,"CC1=CC=C(/C=C/C2=CCCCC2)C1",3.41845356880658,null,"N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1",1.7172750055384]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1",2.44901771620935]
[null,null,"Cc1ccc(-c2ccc3ccccc3c2)cc1",1.35473458184055,null,"CSc1nc(C)nc(N)n1",2.60214628975243]
[null,null,"Cc1cccc2cc(CCN)ccc12",1.78950827799982,null,"NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2",3.05428010594179]
[null,null,"c1ccc(CCCc2ccccc2Cc2ccccc2)cc1",1.57602405648745,null,"O=C(NC(=O)c1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.43077996581272]
[null,null,"O=C1C=CCc2ccccc21",2.26490706706646,null,"CO[C@@H]1CCN(c2nccc(Nc3cc4c(cn3)nc([C@@H](C)O)n4[C@@H](C)C(F)(F)F)n2)C[C@@H]1F",4.3955752391796]
[null,null,"c1ccc2ncccc2c1",1.3477370589832,null,"CC(=O)Nc1cccc(-c2cc(C(=O)O)cc(-c3ccc4cccnc4c3)c2)c1",2.09599355914866]
[null,null,"Cc1ccccc1/C=C/c1cccnc1",1.87217612579692,null,"[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]",6.6696696818934]
[null,null,"C(=C/c1ccccc1)\\c1ccccc1",1.26805538976777,null,"O=C(Cn1nnnc1COc1ccccc1Cl)NNC(=O)Nc1ccc(Cl)cc1",2.26554888815699]
[null,null,"C(=C/c1ccccc1)\\CN1CCOCC1",1.87581004188084,null,"CC(C)Oc1cc2c(O[C@@H]3CCC[NH2+]C3)ccnc2cc1C(N)=O",3.80706551291842]
[null,null,"CCCCNC/C=C/Cc1cccc(C)c1C",2.38283677414824,null,"COC(=O)N[C@H](C(=O)N[C@@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1",3.79451956485138]
[null,null,"CC(C)c1ccccc1",1.11010800722555,null,"Cc1cn(-c2cccc(C(=O)Nc3ccc(Oc4ccncc4)cc3)c2)cn1",2.13944694428742]
[null,null,"C=C/C=C/C=C\\C=C\\C=C/C=C\\CCN1CCC(C)CC1",3.18071928247504,null,"C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1",3.16346636906291]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"CN(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c(=O)n(C)c4)c3CO)ccc2c1",3.21836488935882]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"NC(=O)c1nn(CC2CC[NH2+]CC2)c2c1ccc1cnc(Nc3ccccc3)nc12",3.3591357460249]
[null,null,"CC/C=C/C[C@@H](Cc1cccnc1)[C@H]1CC=CCC1",3.64210886764185,null,"N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1",1.92227775471332]
[null,null,"c1cnc2ccc3cnccc3c2c1",1.87283772854928,null,"Cc1ncccc1N[C@@H](C)c1ccc2c(c1)OCCO2",2.59669207585986]
[null,null,"c1ccc(C(c2ccccc2)c2ccncc2)cc1",1.68540240572201,null,"N#C[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)n1",2.76064176814453]
[null,null,"c1ccc(Cc2ccsc2)cc1",1.67349156140783,null,"C[C@]1(C(=O)O)OC[C@@H](OC(=O)NCCNC(=O)O[C@H]2CO[C@@](C)(C(=O)O)OC2)CO1",3.48397797270066]
[null,null,"CCCCCC(Cc1ccccc1)c1ccccc1",2.04263305839992,null,"O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1",2.55932513277532]
[null,null,"c1ccc(-c2ccncc2)cc1",1.33169156140783,null,"O=C(O)c1ccnc(C(=O)O)c1",1.89203386910014]
[null,null,"c1ccc(Cc2cccc(-c3ccccc3)c2)cc1",1.34873477348403,null,"CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F",3.59293446852704]
[null,null,"c1ccc2ccccc2c1",1,null,"C[C@]1(F)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12",3.64721912610217]
[null,null,"CCC(C)c1ccc(CN(C)C)cc1",2.14801725985036,null,"CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1",3.35989906674563]
[null,null,"Cc1scc(Cc2ccccc2)c1C",1.9819940472306,null,"COC(=O)N1CC[NH+]([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1",3.60533415229045]
[null,null,"CCCC/C=C/C=C\\CC(OCCC1=CCCCC1)c1ccc2ccccc2c1",3.26831790299514,null,"CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)C[NH+]3CC[NH+](C)CC3)cc21",4.0232499784006]
[null,null,"c1ccc(Cc2ccsc2)cc1",1.67349156140783,null,"COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC",2.2042714499881]
[null,null,"O=C(Nc1ccccc1)c1ccc(-c2ccccc2)cc1",1.26494262787633,null,"CCCNc1nc(N)c(C(O)c2ccccn2)s1",3.17057460550855]
[null,null,"CC[C@@H]1Cc2cccc(C)c2S1(=O)=O",3.50746179426331,null,"N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1",1.99328460562409]
[null,null,"c1ccc(Cc2cccc3ccccc23)cc1",1.3677869438315,null,"Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(N3CC[NH+](C)CC3)cn2)c1=O",3.94689682484363]
[null,null,"Cc1cccc(-c2ccncc2)c1",1.51081262450275,null,"CC(=O)n1ccc2nc3ccc(Cl)cc3c-2c1",2.47038773568671]
[null,null,"CC1=C2CC=C(c3ccncc3)C=C2OC=C1",3.42754535107132,null,"CC(C)(CO)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1[C@@H](O)c1nnc(C(C)(C)C)o1",4.98874064802478]
[null,null,"CCc1ccccc1",1,null,"COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N",2.65913894831042]
[null,null,"Cc1ccnc2cc(CN3CCC(C)CC3)ccc12",1.96443048198605,null,"NC(=O)n1cc(NC(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21",3.77249495949077]
[null,null,"O=C(O)c1cccc(-c2cccs2)c1",1.69027981646137,null,"Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O",2.6243651905131]
[null,null,"CC1CCN(C/C=C/c2ccccc2)CC1",1.88036418729596,null,"CC(C)C[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1",3.86181458117803]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"O=C(NCc1ccccc1)c1cc2c(n1Cc1ccccc1)CN(S(=O)(=O)c1ccccc1F)CC2",2.42986672484791]
[null,null,"CC(C)c1ccccc1",1.11010800722555,null,"CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21",2.95799201750294]
[null,null,"C(=C/c1ccccc1)\\c1ccccc1",1.26805538976777,null,"C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC",3.56702854324501]
[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"Nc1ncc(/C=C/C(=O)O)cn1",2.43108561735189]
[null,null,"C(=C/C(/C=C/c1ccccc1)c1nccc2cccnc12)\\c1ccccc1",2.57815331226537,null,"O=c1[nH]n(CCc2ccccc2)c(=O)c2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12",3.72534193523482]
[null,null,"CCC1=CN[C@H](c2ccccc2)CC1",3.12862755905052,null,"NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(O)c([N+](=O)[O-])c1",2.33559569435081]
[null,null,"Cc1cnc(/C=C/CN2C=CC=CC2)cc1C",3.3430942113539,null,"CC(C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1",2.62103347288634]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"O=C(O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1",2.98810099026228]
[null,null,"c1ccc(CCc2ccccc2)cc1",1.01418286229524,null,"O=C(CCS)Nc1cccc(Cl)c1F",2.08675022131966]
[null,null,"Cc1cc(Cc2ccccc2)cs1",1.88627659211408,null,"CCCCC[C@H](O)CC",2.34494838583722]
[null,null,"Oc1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.43763575671133,null,"CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O",4.60326570098813]
[null,null,"C#Cc1cccc(C2=CC=NC(=O)C2)c1",3.03677927265007,null,"COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1",4.78793393590899]
[null,null,"C(=C/c1ccccc1)\\CCCCc1ccccc1",1.60573593881242,null,"COc1ccc(CC(=O)O)cc1-c1ccsc1",2.00697715876363]
[null,null,"CCc1ccc([C@H]2CCCCC2(C)C)cc1",2.44914385395999,null,"Cc1ccsc1CNc1cnn(C)c(=O)c1Cl",2.55822501064579]
[null,null,"CCC[C@H](C)c1ccc(CN2C=COCC2)cc1",3.17383210637873,null,"Nc1ccc2cc3ccc(N)cc3nc2c1",2.05911636832492]
[null,null,"CCNC/C=C/Cc1ccccc1",2.20063894029222,null,"CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](COS(N)(=O)=O)[C@H]1OC(C)=O",3.94565909658435]
[null,null,"C(=C/c1cccnc1)\\c1ccccc1",1.70029157470312,null,"Cc1nc(=O)c2ccccc2[nH]1",1.81910128991462]
[null,null,"C[C@@H]1C=CC=C1Cc1ccccc1",2.90878006789174,null,"CC1(C)CC(=O)c2c(nc3[nH]n(-c4ccccc4)c(=O)c3c2-c2ccccc2Cl)C1",2.71449086531737]
[null,null,"CCCc1ccc(CN2C=CN(C)C=C2)cc1",2.68914319094573,null,"Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.80689272447208]
[null,null,"Cc1ccc2c(c1C)CC=CS2",3.05109540756168,null,"CC(C)Nc1cc(Cl)nc2c(C#N)cnn12",2.84559637744623]
[null,null,"CCCC[C@@H](C)CC1=NCC(c2ccncc2)=CC=C1",3.53702257983864,null,"CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@@](C)(O)CO)cnc12",3.60350292836791]
[null,null,"c1ccc(Cc2cccnc2)cc1",1.43336637722776,null,"Nc1ncc(Cl)c(Nc2ccccc2)n1",1.90841433526187]
[null,null,"c1ccc2c(c1)CCCC2",1.44645090513705,null,"Cn1ccc(C[NH2+]CCc2ccccc2)n1",3.18475436732869]
[null,null,"CC=C=Cc1cccnc1",3.11502798736516,null,"COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1",3.69205976096639]
[null,null,"CC/C=C(\\c1ccccc1)c1ccccc1C",1.84043612658152,null,"[NH3+][C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F",3.25383716658219]
[null,null,"C/C=C/c1ccsc1",2.61049294569953,null,"CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12",2.35778229611646]
[null,null,"C=C(F)/C=C/N(C(=O)CC(=N)N)C(=O)c1cccc(C(F)(F)F)c1",3.35690093585815,null,"CCCCC[N@H+](C)CCC(O)(P(=O)(O)O)P(=O)(O)O",4.60394239905926]
[null,null,"C/C=C(\\C=O)c1cc2c3c(cc4c(c3c1)CCC[C@H]4C)C(O)C=C2c1ccncc1",4.13844460725164,null,"O=C(O)[C@@H]1CS[C@H]2CS[C@H](CS)[N@H+]21",6.30087129447408]
[null,null,"N/C=C\\C=C\\c1cc(C(=O)NC2C=NC=NC2=O)ccc1C(=O)N1C=CC(O)=CC1",4.40948732990189,null,"O=NC1=c2ccccc2=N/C1=C1\\C(=O)Nc2ccccc21",2.87050641992775]
[null,null,"C=C/N=C/CCc1cc(C[C@H](Cc2cccc(C)c2)C(=O)O)ccc1C/N=C\\CC",3.67312769189284,null,"Cn1cc(-c2ccc3nc(N4CC[NH+](CC[NH+](C)C)CC4)nc(NCc4cccc(Cl)c4)c3c2)ccc1=O",3.85197605157278]
[null,null,"C=C/C=C/C(/C=C/Cc1cnc2c(C(F)F)cc3ccccc3c2c1)C(=O)NCC",3.7609904973227,null,"NC(=O)c1ccc(-c2cc([C@@H]3SCC4OCCOC43)cnc2N)cc1",3.85544968570766]
[null,null,"C=CCC(C/C=C/C)c1ccc(-c2ccc(C(CCC)C(=O)O)c(C)c2)cc1OC",3.51844229460211,null,"CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1",3.52679067416409]
[null,null,"CC/C=C/CCNC(=O)c1cc(CN(CCC(=O)OC)C(C)=O)cc(C(=O)O)n1",2.7529926722515,null,"CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1",2.86930018660353]
[null,null,"C[C@H](C=O)c1ccnc(-c2c3ccccc3cc3c(-c4ccccn4)cccc23)c1",2.9927010547065,null,"CC(C)CCn1c(C[NH+]2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C",3.56773252891279]
[null,null,"CC/C=C/C1C[C@@H]2CC[C@H](C=O)c3ccc(Cc4ccccc4)c(c32)O1",4.00992550984488,null,"CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O",5.30587283789345]
[null,null,"CC1CC[C@@H](CCC(=O)O)Cc2ccccc21",2.82604120376008,null,"CCC(=O)N1CCC[C@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1",3.04627749934464]
[null,null,"OC1=C(c2ccccc2)CCc2cc(O)ccc21",2.19034619522268,null,"Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1",2.75320396289366]
[null,null,"N=C(N)/C=C/c1cc(-c2ccc(CN(CC(=O)O)[C@H](CO)CC(=O)O)cc2)ccn1",3.35577543544624,null,"c1cc(-c2cnn3cc(-c4ccc(N5CC[NH2+]CC5)cc4)cnc23)c2cccnc2c1",3.14620593685301]
[null,null,"CCC[C@@H](O)Cc1cc(C/C=C/C=C\\Cc2ccncc2)ccc1CC",3.24469071422917,null,"COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1",2.72967244721265]
[null,null,"O=C(O)c1ccc(O)c(-c2cnccn2)c1",2.10077616765602,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1",2.60363063682979]
[null,null,"C=C/C=C\\CC1=c2c3c4c(c(=O)n2C)=NC(=O)CC4=CO[C@H]3C=C1",4.89486822785055,null,"Oc1ccccc1-c1nc(Nc2ccccc2Cl)c2ccccc2n1",1.99766851752542]
[null,null,"COC(=O)/C=C(\\C=C\\CCc1ccc([C@@H](O)C=O)cc1)c1ccc(O)c(O)c1",3.35199759783054,null,"N=C(N)NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CS)C(N)=O",3.94399074596742]
[null,null,"C/C=C(\\C=C\\C=C\\c1c(C(=O)NCC(=O)O)sc(-c2ccnnc2)c1C(=O)O)CC",3.44398061290501,null,"CO[C@@H](C(=O)NCC[C@H](c1ccccc1)c1ccco1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C",4.08074686530475]
[null,null,"O=c1ccc2c(-c3ccccc3)cccc2n1CC1=NC=C[C@@H](CCNCCO)O1",3.43650018058062,null,"Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)CC2",3.77340950575616]
[null,null,"CCOC(=O)c1cc(C(=O)N[C@H]2CCNO[C@@H]2C)cc2c1C=CC1C=CC=CC1=C2",4.54201541607959,null,"CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1",2.35144108061223]
[null,null,"N=C(Nc1ccncc1)Oc1ccc(C(=O)O)c(-c2ccccc2)c1/C=C/CN",2.89459300307822,null,"CCOc1ccc(C(F)(F)F)cc1CSc1ccsc1C(=O)NS(=O)(=O)c1ccccc1",2.51053045458262]
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[null,null,"C/C=C/[C@H]1C=C2/N=C(/C)C[C@H]3[C@@H]4Sc5c(C(=O)N[C@H](C)CC)ccc(c5[C@H]34)OC2=N1",5.56976987568196,null,"CC(=O)N1CCC[C@H]1C(=O)O",2.34283709421924]
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[null,null,"O=C1N=C[C@@H](c2ccccc2)c2cnccc21",3.0707853450676,null,"Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2",2.83825205471621]
[null,null,"CC(=N)NC(=O)CCCCCc1ccc(C(=O)O)cc1",2.17702292825856,null,"COC(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O",3.83723569107649]
[null,null,"C=C/C=C(\\C)CNC(=O)c1cc(C(=O)N[C@H]2C=CN=C2)ccc1-c1cccc(C)c1",3.53527212628198,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)C(=O)C#C/C=C/C)CC[C@@H]23)C[C@H]1O",5.16267762104338]
[null,null,"COc1cc(C(N)=O)c2cc(-c3ccc4nncnc4c3)cnc2n1",2.77019739002279,null,"O=C1NCc2ccc(Cl)cc21",2.1749804851806]
[null,null,"c1ccccc1",1,null,"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21",4.69032858843721]
[null,null,"C[C@@H](Cc1ccccc1)c1ccc(C2CCC(O)=CC2=O)cc1",3.10280696482343,null,"O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1",2.01386087407904]
[null,null,"CCCCCOc1cccc(C(=O)NCc2cccnc2)c1",1.72682984757137,null,"COc1cc2nc(C)nc(N[C@H](C)c3ccc(-c4ccccc4CO)s3)c2cc1OC",2.96698159969658]
[null,null,"C/C=C/CC1=C(C=O)[C@H](C)C(c2cccnc2)=C[C@@H]1/C=C/c1ccc(C#N)c(O)c1",4.29859359809663,null,"CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N",2.58648085132729]
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[null,null,"C=CCC/C=C/C[C@@H]1C=C(/C=C/C)[C@H](C(=O)O)C=C1/C=C/c1ccc(CC=N)cc1",4.53432518180704,null,"CC[NH+](CC)CCNS(=O)(=O)c1ccc(Cl)cc1",3.19066440558375]
[null,null,"CC(=O)C(=N)NC(=O)C/C=C/c1ccccc1",2.76093564894366,null,"CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1",2.59333337339753]
[null,null,"O=C(NCCC=C=CCNCC1=NCCC=N1)c1ccccc1Cc1ccncc1",3.42704015201217,null,"Cc1cc(Cn2c(N3CC4(C[NH2+]C4)C3)nc3c(N4CC[NH+](C)CC4)cc(Cl)cc32)cc(C)c1F",4.66238375848407]
[null,null,"C=CCC[C@H](C(=O)O)c1ccc(O)c2cc3c(cc12)[C@H](C)[C@@H](O)C1C=CCC[C@H]1C3",4.47821697282982,null,"CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",2.34329461064385]
[null,null,"C/C=C(C(=C\\c1cc(/C=C/C(=O)O)c2c(c1O)C[C@H](O)C=C2)\\CC)/c1ccccc1",3.8238166640971,null,"C=CC(=O)N1CC[C@H](Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1",4.26971223685673]
[null,null,"CC(C)NC(=O)c1cc(C/C=C/c2ccccc2)c(=O)n2c1CC=CC2=O",2.95954843147364,null,"Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F",2.28203208066614]
[null,null,"C[C@H]1N=C(c2ccc(C[C@@H](C(=O)O)c3ccc(O)cc3)cc2)NC=C1O",3.54817651654652,null,"COCC[NH2+]Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1",2.96088692509904]
[null,null,"C=C(C=O)/C=C(\\C)CNC(=O)/C(=C/C)c1cccc(C(C)CC[C@H]2C=NCNC2)c1",4.62009027553684,null,"C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1",3.61558357158195]
[null,null,"CCOc1ccc(C(C(N)=O)C(CC)Cc2cc(C)ccn2)cc1C(=O)OC(C)C",3.38203723345697,null,"Nc1nc(NCC[NH+]2CCC(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12",3.60411845797587]
[null,null,"C/C=C/Cc1cccc(-c2ccc(C[C@H](/C(O)=C/CCNCC)C(C)C)cc2O)n1",3.61188479596524,null,"C[C@@H]1CNC2=NC(=N)NC(=O)C2=N1",4.85996589785126]
[null,null,"Cc1cnncc1NC(=O)C1=NC(=O)CN(C/C=C(/O)c2cccc(C(F)F)c2)C1",3.44377897779313,null,"Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[NH+](C)C)[C@@H](O)[C@H]1O",4.68512336319047]
[null,null,"NC/C=C/CCCNC(=O)c1cccnc1",2.25922038170284,null,"COc1ccc(N2C[C@H](O)c3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1",3.36716427727624]
[null,null,"O=C1C/C(=C/CCCCc2cccc(C(=O)O)c2)C(=O)N1",2.45187047832004,null,"O=C(O)CCC(=O)NNC(=O)c1cnccc1Cc1ccccc1",2.08806877684069]
[null,null,"NC(=O)c1ccc(C(=O)O)c2cc(C[C@H]3CC(=O)[C@H](Cc4ccccc4)C3)ccc12",3.18033748949935,null,"COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1",2.49653875872472]
[null,null,"C/C=C1\\Cc2ccc3c(/C=C/C=C(\\C)O)cc4c5c3c2[C@H](C[C@H]5C[C@@H](C)[C@@H]4O)[C@@H]1C",5.00160488491774,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)O)cn1",3.96994193902981]
[null,null,"Nc1cccc2c1-c1cccnc1CO2",2.49822682509762,null,"O=C(O)/C=C/c1ccncc1",1.99744599386546]
[null,null,"C=C(C)C[C@@H]1C[C@@H](O)C(/C=C/[C@@H]2C=C(/C=C/C=O)C(=O)NC2=O)=CC1C(=O)O",5.31433159924937,null,"COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)O",3.33241456233753]
[null,null,"Cc1cc(-c2ccccc2)ccc1-c1cccc(C/C=C(\\O)c2ccsc2C)c1O",2.60007689499221,null,"C[C@@H]1[NH2+][C@H](C[NH3+])[C@@H](O)[C@H](O)[C@@H]1O",6.22324428526409]
[null,null,"CC/C=C\\C[C@H](/C=C/c1ccc(C[C@H]2C=C[C@H](OC)CC2)cc1)Cc1cccnc1",4.01072125849299,null,"COc1ccc(C2(SC[C@H]([NH3+])C(=O)O)c3ccccc3CCc3ccccc32)cc1",3.44360357950728]
[null,null,"O=C1NCC#C/C=C(c2ccncc2)\\C=C\\C/C=N\\OCCN1",4.72378107918731,null,"Cc1ccc(C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",3.46602116250938]
[null,null,"O=C(O)c1cccc(CNc2cccc(C(=O)O)c2)c1",1.65426085033649,null,"CC(C)C[C@H]([NH3+])C(=O)O",4.02700800122183]
[null,null,"C[C@]1(CC(=O)O)Cc2cnc(N)c(C(=O)O)c2-c2ccccc21",3.22437690982725,null,"CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1",2.57281038865869]
[null,null,"C=CCC=C=C/C(O)=C/Cc1cccc2c1C[C@](C)(O)C=C2",4.38371402115822,null,"O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)C1O",3.36087894064475]
[null,null,"Oc1ccc2c(c1)NC[C@@H]1C=C[C@H](OCc3ccncc3)C[C@@H]21",3.89389229490304,null,"C=CCOc1c(CC=C)cc(Cl)cc1C[NH2+]CCCNC(=O)Nc1ccsc1",3.5277538908165]
[null,null,"CC/C=C/Oc1cc(C(C2=CC(C(=O)O)C(CC)=CC2)c2ccccc2)ccc1N",4.00387251212378,null,"Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1",3.62197293363912]
[null,null,"N=C(CC(=O)O)Oc1ccc(NCC(=O)N[C@@H](C(=O)O)c2ccncc2)nc1",3.26588162149918,null,"OC[C@H]1O[C@H](OCC#Cc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",3.51975956127032]
[null,null,"N#C/C=C1/Cc2c(ccc3c(-c4ccccc4)cccc23)C(=O)N1",2.70474115563837,null,"O=S(=O)(O)CC[NH2+]C1CCCCC1",3.90210128847036]
[null,null,"O=C(O)c1cn(C2=CC=NC2)c(=O)cc1CCc1ccccc1",2.89082438835844,null,"N=C1N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1",4.00740272762699]
[null,null,"C=CC1/C=C(/C(=O)O)C[C@@H](/C=C/C)C(O)c2ccc(C(=O)N[C@@H](CC)CC=O)cc21",4.58899629014903,null,"Nc1ccc2ncccc2c1",1.73257870168184]
[null,null,"Cc1c(O)cncc1/C=C/c1ccccc1",2.33705683655234,null,"O=C(Cc1ccc(Cl)cc1)Nc1cnccc1C(=O)O",1.82878420198484]
[null,null,"C=CC/N=C/NC(=N)CCCCC#CCc1cc(-c2ccccc2C=O)ccc1C",3.45280354973282,null,"N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O",4.59640302791846]
[null,null,"C[C@H]1CCN=C(c2ccc(CC(=O)O)cc2)O1",2.8467648450676,null,"CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@H+]1CCCc1cccc(C(F)(F)F)c1",4.73109724002991]
[null,null,"NC(=O)CN(C(=O)/C=C/c1ccc(C(=O)O)cc1)c1cnc(N)s1",2.77689993685715,null,"C#Cc1cccc(Cn2cc(CC(=O)O)c3ccccc32)c1",2.19308819235159]
[null,null,"C[C@H](CCC(C(=O)O)C(=O)O)c1cccc(C(=O)O)c1",2.68665369940223,null,"CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)c3ncn(C(C)C)c3n2)C1",3.88300497986253]
[null,null,"C/C=C\\[C@H](C)[C@H](CO)C(=O)NC(=O)c1cc(C(=O)O)c(C=O)c(-c2ccccc2)c1",3.57271396891663,null,"O=C(Cc1cccc(OCCCC2CC[NH2+]CC2)c1)Nc1nc(-c2ccncc2)cs1",3.03695754975624]
[null,null,"CNC(=O)c1cccc(-c2ccc(Cc3ccncc3)c(-c3ccccc3)c2)c1",2.03052935591036,null,"CC1=CC(=O)C(C(C)C)=C/C1=N\\O",3.10687142421697]
[null,null,"C/C=C\\CC1/C(=C/C)CC(=O)c2cc3c(cc21)[C@H](C)[C@H](C)[C@@H]1CCC(C(=O)O)C=C31",5.02146547673556,null,"[NH3+]Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1",2.93828379674719]
[null,null,"NC(=O)C(=O)NC(=O)c1cccc(CCc2ccccc2)c1",1.89979978398576,null,"OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O",5.2744769288297]
[null,null,"CC(=O)[C@H](C)NC(=O)c1ccc(CC2=CSCC2)c(C(=O)O)c1",3.25908020653055,null,"O=C(NC/C=C/[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O",4.22132944605066]
[null,null,"CN(CCCC(=O)O)Cc1ccc2c3c(ccc2n1)CC(=O)NNC3=O",2.86376015332035,null,"Cn1c(=O)cc(OCc2cn([C@@H]3C[C@H]4C=C[C@@H](C3)[N+]4(C)C)nn2)c2ccccc21",4.82796388500144]
[null,null,"N=C(N)CN(CCC(=O)O)CC(=O)/N=C\\CC(=O)c1ccccc1",2.98255937741659,null,"N#Cc1ccc(-c2cccc3ncnn23)cc1",2.21898381260978]
[null,null,"O=C(O)CCCC1=C(C(=O)O)C=CC(=O)C1",3.01357781345208,null,"[NH3+]Cc1ccccc1N1CCC(CO)CC1",2.64465817434498]
[null,null,"Cc1ccc(C/C=C/[C@H](C(=O)Nc2ccncc2)c2csc(N)c2Cl)cc1",3.35573412766247,null,"Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1",2.71807754473142]
[null,null,"C=CCc1cc(C(C#N)/C=N/CC)c(C/C=C(\\C)c2ccccc2)c(C(=O)O)c1O",3.82746885527942,null,"CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)[NH+]1O",3.41485345349543]
[null,null,"c1ccc(-c2ccc(CCC[C@@H]3CCNO3)cc2)cc1",2.74034655861848,null,"O=P(O)(O)C(F)(F)c1ccc(/C=C/C=C/c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1",2.87361537175618]
[null,null,"C/C=C\\CCCCC(O)C(=C\\C=C\\c1cc2c3c(cccc3c1)CCC2)/C=C/CN",3.80872617527558,null,"O=CC1=CN=c2c1ccc1c2=Nc2ccccc2-1",3.25876898186999]
[null,null,"CCC1=C(CC(=O)O)CC(C/C=C/CCC(=O)NCc2ccccc2)=C1",2.90356774310191,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.76456735406408]
[null,null,"CC(=O)CNC(=O)Cc1cccc2cc3c(cc12)C=CCC3",2.56333654399994,null,"NC(=O)c1sc(Nc2ccccc2)nc1N",2.09026539842525]
[null,null,"C[C@H]1Cc2ccc(C[C@@H](/C=C/CC(=O)O)CCCCCCC(=O)O)cc2C(=O)[C@H]1O",3.83597489190777,null,"Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1",2.65305389467303]
[null,null,"C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N3CC=CCC3)nc2C(C(N)=O)C1=O",3.81842037508422,null,"CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21",2.36113722921353]
[null,null,"c1ccc2c(c1)ccc1nnsc12",2.2585403417248,null,"Nc1nc(Nc2cccc(S(N)(=O)=O)c2)sc1C(=O)c1ccccc1",2.19923892848433]
[null,null,"CCCC[C@H](Cc1ccc(C2CC=CC=C2O)cc1)/C(=C\\C(C)O)CC=O",4.21293068667269,null,"C=C1/C(=C\\C=C(/CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O",3.72284161515226]
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[null,null,"C=C/C(=C\\N)CCc1cc(CNC(=O)C2=CC(C)=NC(=O)C2)ccc1NCCCC",3.33553337339753,null,"N#Cc1ccc(-c2ccc(C[C@@H](C[NH3+])NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)cc2)cc1",4.38544039538503]
[null,null,"C[C@@H]1CC(=O)N(Cc2ccc3c4c(cc(O)c3c2O)CC(S(O)(O)O)=C(N)C4=O)C1",3.88155659083703,null,"CC(C)[C@H](NC(=O)[C@H](O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nccs1",3.89822094954336]
[null,null,"O=C(O)c1ccc(-c2cccc(-c3cc(C(=O)O)cs3)c2)cc1",1.99505598599158,null,"CC(=O)Nc1cccc(-c2cccc(C(=O)O)c2)c1",1.57316795658692]
[null,null,"C/C=C\\C=C(/C/C=C1\\CC(/C(C)=C/C)[C@@](C)(CCC)CC1=O)C(=O)NC(=O)/C=C\\C",4.78982312046968,null,"O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",3.74781020264728]
[null,null,"C=C/C=C/C1=C[C@H](Cc2ccc(C(=O)O)cc2)NC(CNC(=O)C(N)=O)=C1",3.83507272506507,null,"CC(C)Oc1cc(C#N)ccc1C1=N[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1",3.68526156405906]
[null,null,"CC/C=C/c1ccc(CCc2cccc(O)c2)c2ccc(C3=CCC=CC3=O)cc12",2.90750055793713,null,"O=C1Cc2ccc(Cl)cc2N1",2.08324301619797]
[null,null,"CC/C=C/CNC(=O)c1cc(CC)cc2cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc12",2.91249248827293,null,"COc1ccc(CC(=O)Nc2cn([C@H]3C[C@@H](O)C3)cn2)cc1",2.37809283609494]
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[null,null,"O=C(O)c1ccc2c(-c3cccc(O)c3)nc3c(-c4ccccc4)cccc3c2c1",2.13348464281776,null,"Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1",3.23121075693658]
[null,null,"CO/C(=N\\C(C)C)C1=NC(c2ccccc2)=CN(CCC2CCC(C(=O)O)CC2)C1",3.25020833138072,null,"C[NH2+][C@@H](C)C(=O)N[C@@H]1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O",4.41709235586679]
[null,null,"C=CCCC1C2=C(C)[C@H](C)C(=O)N=C2C(/N=C\\CC)=Nc2c1ccc1ccccc21",4.47239052117356,null,"Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)c4cnn(C)c4)c3)c2)n1",2.39496114232364]
[null,null,"C=CCCc1cccc([C@H](CCC)NC(=O)c2cc(F)c(F)c(S(=O)(=O)NC)c2)c1",2.99516753517724,null,"NC(=O)C[C@H]1C[C@@H](C2=CN[C@@](Cc3ccccc3)(C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)C2=O)c2ccccc21",4.65282704539938]
[null,null,"C(=C/c1ccccc1Nc1ccccc1)\\c1ccccc1",1.69705900504755,null,"CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1",2.62495850568491]
[null,null,"C/C=C/C(C)c1ccc(C[C@H](/C=C/C(C)C)C(=O)N[C@@H](C=O)c2ccccc2)cc1",3.87987577897251,null,"Nc1nc(CCc2ccccc2)cc(=O)[nH]1",2.22054145193696]
[null,null,"O=C(Cc1ccccc1)NC1C=CCN(c2ccccc2)C1",2.71025601390493,null,"Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2",4.89593070062522]
[null,null,"CNC(=O)C(=O)NCC(=O)N[C@H](CCCCC(C(=O)O)C(=O)O)Cc1ccccc1",2.88951124999901,null,"N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O",3.28229162483452]
[null,null,"O=C(Nc1ccc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1",1.58786307722263,null,"Cc1cc2nc(N)n(CCCCC(=O)O)c2cc1C",2.1853767541754]
[null,null,"c1ccc2cc3c(cc2c1)CCCC3",1.68469157470312,null,"Cc1ncccc1N[C@@H]1C=CC[C@@H]1S(C)(=O)=O",3.77048226349822]
[null,null,"C=C/C=C\\C1CCCN(Cc2cc(-c3ccc(C)cc3)cc(C(C)C)c2)[C@@H]1C(C)C",3.56835126454783,null,"C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12",3.1521552161348]
[null,null,"C=C/C=C\\Cc1cc([C@H]2C=C(C(=O)NC(=O)O)CCC2)ccc1CC/C=C/C=N",4.12885711063945,null,"COc1cc(C(=O)NC2CC[NH+](C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C",3.71252377234472]
[null,null,"C/C=C/[C@@H]1OCC(C)=C(CC)C1c1ccc(C(=O)NC(C=N)c2ccccc2)cc1",4.13849936009726,null,"Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1",2.22001624523883]
[null,null,"CCNC(=O)C1=C(C(=O)N[C@H](CO)C(=O)O)S(=O)(=O)C=C1C(=O)N[C@H](CC)C(=O)O",3.82979340317843,null,"CN(C)c1ccc(-c2cc3ncccc3c(NCCC[NH3+])n2)cc1",2.68607026218399]
[null,null,"C=C/C=C\\C=C1/C=C[C@@H]2[C@@H]3[C@@H]1[C@H](NC(=O)Cc1cccnc1)CCC[C@@H](N(C)C)N32",4.87243410960945,null,"CN(C)c1ccc(C(=O)NCCCCCCC(=O)N=O)cc1",2.22147947320188]
[null,null,"CC(C)=C(N)c1ccc2ccccc2c1",2.11312872319952,null,"CC(=O)Nc1cc(-c2sc(C3CC[NH+](C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1",3.69896057590208]
[null,null,"CNC(=O)c1ccc(C(=O)N2CC[C@H]3CC[C@@H](C)[C@H]4C(C(=O)O)C=CC(C2)[C@H]34)cc1",4.055990549681,null,"C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2C=C2)C1=O",4.1436289102142]
[null,null,"CC[C@H](NC(=O)C(C)C)C(=O)Nc1cccc2ccccc12",2.28813689468871,null,"NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1",2.09698437511854]
[null,null,"CC/C=C/CC(/C=C/C=C1\\C[C@H](C(=O)NC)C=C[C@H]1Cc1ccccc1)CCNC",4.44060199926384,null,"CO[C@H](O)c1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO",4.6951806188308]
[null,null,"CCCc1nc2c([C@H]3CC[C@H](CF)C3)cccc2c2cc(CC3=CC=NC3)ccc12",3.92858825255982,null,"C[NH2+]CC[NH+]1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1",3.64807759591952]
[null,null,"CC[C@H](C)NC(=O)C1C=CC(c2cccc3ccccc23)=CN1Cc1ccccc1",3.30838091593093,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@@H](O)CO[C@@H]3C2)cc1",4.13227833873809]
[null,null,"O=C(CNc1ccc(C(=O)O)cc1)NC(=O)Cc1cccc2cnccc12",2.14832776003982,null,"CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1",3.99423849261997]
[null,null,"C/C=C/CC[C@@H](NC(=O)/C=C/C(=C\\C=O)/C=C/CCCC1=CCCCC1)C(F)F",4.19136574103345,null,"CCc1cccc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c1",2.31756112706347]
[null,null,"O=C(Cc1ccccc1)/N=C/c1ccccc1",1.94428996645594,null,"CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cccc(C)c1",2.49318175503897]
[null,null,"CNC(=O)c1cc2ccc(C(=O)N[C@@H](C=O)C(=O)O)c3cc4c(c(c1)c23)=CC=CC4",3.65785402673447,null,"Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1",2.11245600491748]
[null,null,"C[C@H](CC(=O)O)[C@H](C)NC(=O)C(NCCc1cccc(C(=O)O)c1)c1ccccc1",3.22389481776504,null,"O=C(O)[C@@H]1CCCN1C(=O)CO[P@](=O)(O)OP(=O)(O)O",3.41065055044706]
[null,null,"CC/C=C(\\C)CNC(=O)C(c1ccc(NCC(=O)O)cc1)c1ccc(CC)c(C)c1",3.06633243266589,null,"[NH3+][C@@H]1CONC1=O",5.42784244691712]
[null,null,"CCNC(=O)[C@@H]1C=CNC(C(=O)NC(C)c2ccc(F)cc2)=N1",3.62862449104721,null,"O=C(CC1CCCCC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1",2.86687270805315]
[null,null,"O=C(O)CCNC(=O)c1c(C(=O)O)c2c3c4c(cccc14)C=C[C@H]3CCCC2",3.29200876553333,null,"CCC(=O)Nc1cc(F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1",2.87552708260304]
[null,null,"CCCC1=C[C@@H]2NC(=O)[C@H](O)C(O)c3cc(CC)cc4c(CCNC=O)nc1c-4c32",4.62267413062086,null,"COc1ccc(Nc2nc(N3CC[C@H](NC(=O)c4ccc(C(=O)O)cc4)C3)nc3scnc23)cc1OC",3.06079914471177]
[null,null,"Cc1ccc(Cc2ccccc2-c2ccc(COc3ccc(C)cc3)cc2)cc1",1.74624338305968,null,"O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12",2.9921972882524]
[null,null,"O=C(NC1=NCC=C1)C1=C[C@@H](Cc2ccncc2)C(=O)N(Cc2ccc(O)cc2)C1",3.67280628137638,null,"COc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12",2.11989217681998]
[null,null,"C=C/C=C/C(=C\\CC)c1cc2ccc(CCC)cc2c(C(=O)N[C@@H](CC)C(=O)O)n1",3.53498136686422,null,"OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",4.10569193195086]
[null,null,"CCCCCCCCCC[C@@H]1C=CC=CC1",2.87033501598945,null,"OC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccc(-c5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O",3.66439365906962]
[null,null,"O=C(O)CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1",2.29164715404355,null,"Cc1ccc(C)c(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1",1.97197351987209]
[null,null,"O=C(NCc1ccccc1)[C@@H]1C=CCCC1",2.63720702908274,null,"COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1",2.22519640200317]
[null,null,"C/C=C(\\CC)C1CCc2cc3ccc(C(C)C)cc3cc2[C@@H]1NC(=O)[C@H](C=O)CC",4.09312632842306,null,"CCCN(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O",2.79305537916484]
[null,null,"C/C=C/c1ccc2ncc(-c3cccc(C(N)CC)c3)nc2c1-c1cccc(C)c1",3.06361037736059,null,"O=C1C[C@@H](CCc2ccccc2)CN1",2.45682568287791]
[null,null,"C/C=C\\c1ccc(-c2ccc3c(c2C)C[C@@H]2C(=C3)C=C[C@H]3C=NCC(=O)N32)c(C)c1",4.30277752317292,null,"CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl",2.70775723595274]
[null,null,"C/C=C/[C@H]1C=C(C(=O)N[C@@H](C)C(=O)OCC(=O)O)N2[C@H](CC)C(=O)N(C)C(=O)[C@H]2C1",4.47025576951114,null,"CCC[C@H](COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21",2.95765283746035]
[null,null,"CCC[C@H](C)C(=O)NC(=O)C(=O)NCCNc1ccc(Oc2ccccc2)c(F)c1",2.83225897178941,null,"N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O",2.59979996763413]
[null,null,"Clc1ccc([C@H](CCCCc2ccncn2)/N=C/C=C\\Cc2cccnc2)cc1",3.40973060424738,null,"CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21",3.72246894230647]
[null,null,"C/C=C/CN1C2=CC(/C(C)=C/C)=CCC2=Nc2cc(-c3ccccc3)c(CC)cc21",3.42373145670957,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)NS(=O)(=O)C[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](O)[C@H]1O",4.9929510967675]
[null,null,"O=C(O)CNCc1ccccc1",1.49102889172457,null,"O=C(O)[C@H]1[NH2+]CCc2c1o[nH]c2=O",5.09805435938972]
[null,null,"COC(=O)C[C@H]1NC2=CC=C3C=c4ccccc4=C4C=C5C=CC[C@H]1C5=C2C34",4.80285627561958,null,"CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O",3.36614726867765]
[null,null,"CC(C)NC(=O)C1=CN(CCc2ccccc2)c2ccccc2[C@H]2CCCN[C@@H]12",3.4069514939902,null,"CCN(C(=O)OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",4.58316389811216]
[null,null,"O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NCCO",1.88606964154528,null,"O=S(=O)(NC[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)C[NH2+]1)c1cccc2cnccc12",3.80598446102317]
[null,null,"C=C/C=C/CCC1=C2C=CC=CC2C(c2cccc(Cl)c2)=C1C(=O)NCC(=O)O",3.78623234516103,null,"OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",3.73192700785124]
[null,null,"COC1=N[C@@H](CC2C=CCCC2O)C[C@H](NC(=O)CCCC(=O)O)C[C@@H]1C",4.64126030852306,null,"CC(=O)Nc1c(Cl)cc(CNC(=N):NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl",3.14773322059703]
[null,null,"CC1=C(C(=O)N[C@@H](C)C(=O)O)C2C(=O)N(CC=O)CCN2C[C@@H]1CCCC(=O)O",4.10172372608183,null,"CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)Nc2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12",4.77378239622084]
[null,null,"CCC1=CC=C2C3=C(C=NC(C(CC)C(=O)N[C@H](CC)C(=O)O)=CN3)CC=C[C@@H]2C1",4.85369885589558,null,"Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)C[NH+]4CCCC4)c3)cc12",3.37473483757766]
[null,null,"O=C(O)COc1cccc(C/N=C(/CNC(=O)C(=O)NCCO)c2ccccc2)c1",2.50241828613185,null,"C=CCNc1ncnc2ccc(Br)cc12",2.28103687551232]
[null,null,"CCNC(=O)/C=N/C(=O)/C(=N/C1=NN=CC1)c1cccc(C)c1",3.67033622267797,null,"O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1",2.24148037926013]
[null,null,"C=CCNC(=O)CN1Cc2cc(C)cc3c2=C(N=C2C=CC(C(=O)O)=C[C@@H]2C=3)C1=O",4.19516721354765,null,"COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC",2.42277780381964]
[null,null,"O=c1cccc(C2C[C@@H](c3ccccc3)C[C@@H](c3ccccc3)N2)[nH]1",3.40351787697586,null,"Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1",2.48608725221022]
[null,null,"Cc1cc(-c2ccccc2)cc(C(NC(=O)C(=O)NCC(=O)O)c2ccccc2)c1",2.58878162854442,null,"COCCN(C)S(=O)(=O)c1cc(NC(C)=O)ccc1Cl",2.04470708711858]
[null,null,"C/C=C(\\O)C[C@H](/C=C/CCCCCCCC)C/C=C/C=C\\C/C=C/C(C)OC(C)C",4.353975440372,null,"COc1cccc(NC(=O)C#Cc2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)c1",3.73178964624732]
[null,null,"C/C=C\\C(=N)/N=C/c1nc(=O)c(C2=CC=CCC2)cc2ccc(C(C)(C)CC)cc12",3.66248227449643,null,"Cn1c(=O)cc([C@H]2C[C@H]2c2ccccc2)[nH]c1=N",3.63355345288882]
[null,null,"C[C@@H](/C=C/C(/C=C/C(=O)NCc1ccccc1)Cc1ccccc1)c1ccccc1",3.15008982598639,null,"CC(=O)Nc1nc2cc(O)ccc2s1",2.0740438993016]
[null,null,"CC[C@@H]1C[C@H](NC(=O)[C@H](C)CCC(=O)O)CN(c2ccc(C(=O)O)cc2)C1",3.24363605378068,null,"CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(C[NH3+])c4)c3)c(F)c(N3CC[C@@H]([NH+](C)C)C3)c2F)c1",4.1912388824322]
[null,null,"O=C(O)C1=C(Nc2ccccc2)CN2C(=C1)C=CC(C(=O)O)=C2c1ccccc1",3.08542970372697,null,"O=C(CC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1",3.51735836116178]
[null,null,"O=C(NC[C@@H]1CC=CC[C@H]1O)C1=C(c2ccccc2)C[C@@H](Cc2ccccc2)C1",3.67465911765858,null,"COc1ccccc1COCCCOc1ccc(N2C(=O)C[NH2+]C[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1",3.68719456136145]
[null,null,"CC1=CN(C/C=C2/CC[S@@](O)(NCc3ccccc3)C2)c2cccc3cccc1c23",3.92928794281838,null,"COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12",3.58669100587037]
[null,null,"C=CC/C=C/N1C(=O)N(CC/C(=C/C)CC)C[C@@H]1[C@H](Cc1ccccc1O)NCC",4.31754522059178,null,"CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC2CCCCC2)NC1=O",5.54890811846272]
[null,null,"C=C[C@H]1NC=C(CNC(=O)c2cc(C(C)C(=O)O)ccc2CC2=NC(=O)C=CC2)S1",4.49905675905332,null,"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1",3.16232090856495]
[null,null,"C=C[C@@H](c1cc(CC(C)/C=C\\C)c(C(N)=O)cc1CCC(=O)NC)[C@@H](C)CCCC",4.1505160720128,null,"COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1",2.26354142977856]
[null,null,"Cc1ccc2c(C)c(NC(=O)c3ccccc3)c(OC(=O)c3ccccc3)nc2n1",2.34923932790813,null,"N=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCCCC=O)N1",4.06148437635101]
[null,null,"C=CC[C@@H]1C(C)c2cc3c(OC)ccc(-c4ccccc4)c3nc2C(=O)N1CC=O",3.72207070216903,null,"Nc1nc2c(ncn2CC(COCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1",3.51890741600029]
[null,null,"CCc1cc(/C(=C/Cc2ccccc2)C(=O)N[C@H](C=O)CC)ccc1[C@H](C)C(=O)O",3.53611699339729,null,"Cc1cn(C[C@H]([NH3+])C(=O)O)c(=O)n(Cc2ccsc2C(=O)O)c1=O",3.67107337490937]
[null,null,"C/C=C(\\C)CNC1=NC(C(=O)N[C@H](C)C(C)C)c2nc(C)ccc2C1/C=C(\\Cl)CC",4.67358615748289,null,"O=C(O)c1cc2cc(Br)ccc2o1",2.01965128847036]
[null,null,"C=CC(C)c1cc(-c2ccccc2)c(=O)n(C(=O)[C@H](C)CCC(=O)OCC(=O)O)c1",3.5925308544701,null,"Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1",2.52692562704804]
[null,null,"CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(OCC(=O)O)c(F)c1",2.36327628511798,null,"CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1",2.6449133272358]
[null,null,"C=C[C@H]1CN2C3=CC(C(=O)O)=CCC3=C(CC(=O)NC)C=C2c2cc(CC)ccc21",4.2612232575037,null,"N=C(N):NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1",2.61851708492647]
[null,null,"CC/C=C/NC(=O)c1ccccc1C(C)C",2.45355511870497,null,"CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1",5.79192385373231]
[null,null,"CCCC[C@H](C)NC(=O)c1ccc2ccc(-c3ccccc3)cc2c1",2.23081776863446,null,"[NH3+][C@@H](C[NH+]1CCC(O)[NH+](CC2CCC(C(=O)O)CC2)C1O)C(O)O",5.99115915067506]
[null,null,"CNCc1ccc(C(NC2=CC=CC2)C(N)=O)c(Nc2ccc3c(c2)CCCC3)c1",3.45333201081935,null,"Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)cc1",3.93762354684405]
[null,null,"C=C(Cl)C/C=C/C(C(=O)NCC(=O)NC)c1ccccc1",3.26114403883163,null,"COc1ccc(CNC(=O)c2cc3ccccc3cc2C[N@@H+](C)Cc2cccc(OC)c2C(=O)O)cc1",3.33329693861597]
[null,null,"C=CCNC[C@@H](CCCCC(C)C=C)NC(=O)CCCC(=O)O[C@H](C(=O)O)[C@H](C)O",4.10393506438293,null,"Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1F",2.63973395998276]
[null,null,"C=C/C=C/c1cc([C@@H](CCC/N=C/C)C(C)C)ccc1C(=O)N/C(CC)=C(/C)CC",4.02178892354498,null,"N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21",3.75093955366392]
[null,null,"C/C=C/c1cn2c(=O)c(-c3ccccc3)cc(-c3ccccc3)c2cc1CC(=O)O",2.61734916690634,null,"C=CC[N@@H+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1",3.51310260782519]
[null,null,"CC(=O)NC(=O)CNC(=O)CC(Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1",2.63858645397904,null,"CNC(=O)c1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1",2.50052645998276]
[null,null,"O=C(O)c1ccc2c(c1)C(=O)N[C@H](c1ccccc1)N2",2.5644107691448,null,"CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O",3.90886303715073]
[null,null,"CC(C)c1cc2c(cc1C(=O)NCCO)-c1cc(C=O)c(-c3ccccc3)cc1C2",2.59371005083773,null,"CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C",4.11101211019246]
[null,null,"C=CCC/C=C/[C@H]1c2ccccc2C[C@@H]2CCC(NC(=O)C[C@H](C)/C=C/CC)CN21",4.32697275072759,null,"CC(C)c1cc(C(=O)n2cc3ccc(F)cc3c2)c(O)c2cnoc12",3.14660662079202]
[null,null,"CC(C)CNC(=O)c1cccc(/N=C/C[C@H](C)C(=O)N[C@@H](C(=O)O)[C@H](C)CC=O)c1",3.78709897799571,null,"[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O",4.96832432874517]
[null,null,"C[C@H](CCc1cccc(-c2ccccc2)c1)NC(=O)C(=O)O",2.29045024944606,null,"CCC[C@@H](CCO)COc1cccc([C@H](O)CC[NH3+])c1",3.61821143379448]
[null,null,"O=C(NCC(=O)N1CCCC1)C1=C2CC=CC=C2C=CN1CCCc1ccccc1",2.95764763413679,null,"O=c1[nH]cnc2cnccc12",2.53790129783569]
[null,null,"C/C=C\\[C@@H](C)Nc1ccc([C@H](Cc2ccccc2)C(=O)N[C@@H](C)/C(=C/C)CC)cc1",3.70309830644504,null,"Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccc3c(c1)OCCO3)CO2",2.45931504935309]
[null,null,"O=CCN1C=C2C(c3cccc(F)c3)=C[C@@H](c3ccccc3)CN2c2ccccc21",3.47637867708412,null,"CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(C(=O)O)c1",2.96227390422438]
[null,null,"C/C(O)=C/N1CC(C2=CC=CCC2)C2=NC(=O)[C@H](c3cccc(O)c3)N=C2C1=O",4.57951536426627,null,"C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O",3.58534870078093]
[null,null,"Cc1cc2cc(-c3ccccc3)c(CC(=O)NCCc3ccccc3)nc2cc1C",2.11929949692917,null,"C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O",5.52304614629483]
[null,null,"C=CC1=CC2=C(CC)C=C(C)C3=NC=CN(C32)[C@H]1CNCCC(=O)NCCOCC",4.59335052117356,null,"NS(=O)(=O)c1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1",3.99867917704622]
[null,null,"CC1[C@H]2CCc3ccc(C(=O)NCC(=O)O)cc3[C@@H]2N[C@@H](O)C1(C)C",3.96868210190886,null,"C/C=C/c1cc2c(s1)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O",4.5377446447537]
[null,null,"O=CCCCNC(=O)[C@@H]1Nc2cc(CC(=O)O)ccc2S(=O)(=O)[C@H]1c1ccccc1",3.69420785795442,null,"CN(C)c1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1",2.27447589371088]
[null,null,"CC/C(C(=O)NCC1=C(c2ccccc2)COC(=O)C1)=C(C=O)/C=C/C/C=C/CO",3.63207222278344,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",4.12529766152622]
[null,null,"C/C=C\\C=C\\[C@H](C(=O)NCCN(CCCc1ccccc1)c1ccccc1)C(C)C",3.07725205893483,null,"C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1",3.51379296333294]
[null,null,"C=CCC(=O)NC1=NC(C)=C(C(F)(F)F)C[C@H]1N",4.06862291589654,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1[C@@H]2CO[C@H](O)[C@@H]2C[C@@H]1C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1",4.62399066741206]
[null,null,"C=C[C@@H]1SC(NC(=O)c2cccnc2)=NC1C",3.78769697299085,null,"Cc1ccccc1",1]
[null,null,"O=c1ccnc(-c2ccccc2)[nH]1",1.85228064069708,null,"c1ccc(Nc2nc(Nc3ccccc3)n3nccc3n2)cc1",2.14825214755577]
[null,null,"CCCCCCNc1cccc(CC)c1",1.63058964832091,null,"[NH3+]Cc1ccc(CO)cc1",2.74618639964254]
[null,null,"CCCC(=O)Nc1cccc(-c2ccc(OCC)cc2)c1",1.57430977427832,null,"N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O",3.9325665549649]
[null,null,"CCCCNC(=O)c1nc(-c2ccc(F)cc2F)c(C)[nH]1",2.3324051588937,null,"CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC",4.41752635418061]
[null,null,"C/C=C/CCCNc1ccccc1",1.93576930466469,null,"CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1",2.30197465491492]
[null,null,"C=Cc1cc(N)nc(NC(=O)/C=C/C)c1",2.94916351280016,null,"COc1ccc2c(CC(=O)O)coc2c1",1.95716498693578]
[null,null,"CCNc1cccc2c(C)ccnc12",1.97611981646136,null,"C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O",4.51605743523447]
[null,null,"C=CCC1=CC(OC)CN2CC[C@H]3CC=CC=C3C2=N1",4.52993249290778,null,"COc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1",2.5524360001974]
[null,null,"CC1=CCCc2nc(-c3ccccc3)ccc21",2.26020935107132,null,"CN1C(=O)[C@@H](O)c2ccccc21",2.70928798897055]
[null,null,"CC1=C[S@SP1]2=CC=NC2=C(n2cccc2)N1",4.92638653937362,null,"CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(Cl)c3)c3c(N)ncnc32)C1",3.20155323490095]
[null,null,"C=CCCN1C[C@H]1Nc1ccccc1",3.31846986521017,null,"Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1",3.23809633385965]
[null,null,"C1=CN(C2=NCSN2)CC=N1",4.90593320343009,null,"COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC([NH3+])CC3)c2n1",2.96488831898701]
[null,null,"C/C=C\\Cc1cc(C)c(-c2ccccc2)[nH]1",2.61685750544866,null,"COc1ccc(OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC",2.9835010497926]
[null,null,"CC1=CCC[C@@H]2CCN(C(=O)C3CCCN3)CN12",3.8631987017576,null,"O=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2",2.47460061213467]
[null,null,"c1ccc(-c2cncn2[C@@H]2CN2)cc1",2.94548684610493,null,"Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1",2.82663801693318]
[null,null,"CCCCNc1nccc2c1CCCN2",2.50341598593678,null,"CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1",3.57201955396147]
[null,null,"C/C=C/CNC(=O)C1=NC(C)C(c2ccc(OC)cc2)=N1",3.37531905119507,null,"CCn1c(-c2nonc2N)nc2cnc(C)cc21",2.72312583323173]
[null,null,"CCCCNc1nccnc1Nc1ccncc1",2.3515376320877,null,"O=C1CCN(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)C(=O)N1",3.192769157234]
[null,null,"CCNC1=N[C@@H](C(=O)NCc2ccccc2)/C(=N/C)S1",3.38365611327435,null,"O=c1cc(CP(=O)(O)O)c2c(F)cc(F)cc2o1",2.81257792599191]
[null,null,"Nc1ccc(C(=O)O)c(Nc2ccccc2)n1",1.89914446645594,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)/C(=C(/C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O",4.77735801622783]
[null,null,"CN1C=CN=C(NCc2ccccc2)C1N",3.38707930546501,null,"O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",2.23457479452123]
[null,null,"CC/C=C/C=N/c1nc(N)cnc1NC",3.66153751440831,null,"CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC[NH2+]CC1",3.86194686176403]
[null,null,"CCCNC(=O)c1ccc2c(c1)CCCC2",1.71276084993027,null,"COc1cc2ncnc(N3CC[C@@H](Oc4cnc5ccccc5n4)C3)c2cc1OC",2.91512797778342]
[null,null,"C/C=C/CNC(=O)c1cc(N)nc(C)n1",2.7693695165525,null,"CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21",3.04166973090907]
[null,null,"C/C=C/c1ncc(-c2cccnc2)c(C)c1C",2.64289638953286,null,"[NH3+]C1(C(=O)O)CCC1",3.93491909954568]
[null,null,"CCc1cc(N)cc(C(=O)NC(C)C)n1",2.30194658034237,null,"Cc1cn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2",2.47034566487906]
[null,null,"CCCC1=CN=CN2CCCN=C12",3.63029076215457,null,"CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)O)c1",2.09519629150834]
[null,null,"C/C=C(/Cl)Cc1cn(C)c(C(=O)NCc2cccs2)n1",3.01055837780901,null,"COc1cc2c(cc1Cc1ccccc1)C/C(=N\\Cc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)N2O",3.37716572729333]
[null,null,"O=C1CN(C(=O)O)C(=O)N1",2.67598830158675,null,"Oc1ccc(-c2cn3ccccc3n2)cc1O",2.16886972155798]
[null,null,"Cn1c(-c2ccccn2)nc2ccccc21",1.85781557845798,null,"CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O",2.63350457483898]
[null,null,"CCC[C@H]1C=C(N)C(c2nccc(C)n2)=N1",3.8394761616523,null,"OC[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O",5.56835243159115]
[null,null,"CCCCc1cncc(C)c1",1.89955368617316,null,"C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1",5.87262421396581]
[null,null,"C=C/C=C(\\C)c1cc(C)nc(N)n1",3.10181513462421,null,"CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1",2.6544964400085]
[null,null,"Cn1c(-c2ccccn2)nc2c1CCSC2",2.90813472739416,null,"COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCC[NH+]1CCOCC1",3.11320437348022]
[null,null,"C=CCC[C@@H]1N=C(c2ncnc(C)n2)NS1",4.39764385395999,null,"O=C(c1c2ccccc2cc2ccccc12)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1",3.95180235910417]
[null,null,"CCC/C(=C/CC(N)=O)NCc1ccccc1",2.47781273568671,null,"O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[NH2+]CCC[C@H]1C(=O)Nc1ccccn1",4.18654699246763]
[null,null,"O=C1N=CC=N1",4.06561833109159,null,"CC(=O)N1CCC[C@@H]1C(=O)O",2.34283709421924]
[null,null,"O=C1CN2C=CC(C(F)(F)F)=CC2=N1",3.71243443184598,null,"COc1ccc(C2=N[C@@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1",3.58344086970916]
[null,null,"CCNC(=O)c1nc2c(C)cccc2n1CC",2.28671666367361,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)S(=O)(=O)c1ccc2ncsc2c1",3.8157137832026]
[null,null,"C=C(NC1=NCC(=O)N(C)[C@H]1N)c1ccccc1",3.49590003537281,null,"O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46",6.63904430081726]
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[null,null,"C/C=C\\C=C\\c1cccnc1",2.46159600937415,null,"O=C1CNC(=O)N1",2.84185678490464]
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[null,null,"C1=CC2C(=NCN=C2NC2CCCC2)CC1",4.04420923857538,null,"COc1cc(C=O)ccc1O",1.82205110552799]
[null,null,"c1ccc(NCc2cccnc2)cc1",1.47707179448334,null,"CC(=O)N(C)C",1.98201338852284]
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[null,null,"C/C(=N/C(=N)Nc1ccccc1)C1=CC=NC1",3.3450581046035,null,"C[NH+]1CCC(=C2c3ccccc3C=Cc3cc(O)ccc32)CC1",3.55384746528152]
[null,null,"CCCC(=O)NC1=NC(C)=C(c2ccncc2)C1",2.8082715345892,null,"Cc1ccn(O)c(=S)c1",3.04947416107171]
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[null,null,"Cc1cc(C(=O)NC(C)C)nc(C)n1",2.10392673953829,null,"CCCCCCCC/C=C\\CCCCCCCC(=O)O",2.0334518277801]
[null,null,"CC[C@H](C)NC(=O)c1ccc(OC)cc1",1.84309997959194,null,"OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O",3.59000124415771]
[null,null,"CN1C(=O)C[C@@H]2C=CC=CN2C1=N",4.22870820554356,null,"CC(C)c1ccc(O)cc1",1.47012064872679]
[null,null,"C/C=C\\C=C\\c1ccc2c(c1)[C@H](C)CCC2",3.02289535897672,null,"C[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)s2)c(Cl)c1)C(F)(F)F",3.44586444214472]
[null,null,"C=CNc1ncc(NC)c(OC[C@@H](C)CCCSC)n1",3.68190842675035,null,"CC(=O)Nc1nc(=O)c2nc(C)cnc2[nH]1",2.56453204178189]
[null,null,"CN1CC=C2C=CN=CN2C1=N",4.50936011344403,null,"CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1",3.60787474418331]
[null,null,"C/C=C\\CCc1cnc(N)c(C(=O)NCC)c1",2.52388654910733,null,"COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)ccc1C[NH3+]",4.19112568589741]
[null,null,"CCCc1cnc(-c2ccc(-c3ncncn3)cc2)[nH]1",2.45797576931581,null,"CC(C)(C)NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)[C@H](C=O)CCCNC(=N)N)CC1",3.5991440392731]
[null,null,"C[C@@H]1N=C(c2ccccc2)Nc2ccccc21",2.66027457583683,null,"CC1(C)C[C@@]2(C)c3ccccc3N[C@@]2(C)[NH2+]1",4.42909398887625]
[null,null,"C=CCc1cnc2ccc(C(F)(F)F)cc2n1",2.45166559984382,null,"CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c(N)nc(F)nc21",2.60012239002279]
[null,null,"CCCCc1ccc2cccc(C=O)c2c1",1.90559563253896,null,"O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1",2.91295875333317]
[null,null,"CCCC(=O)Nc1ccccn1",1.66835332611372,null,"CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccccc3)C2)C1=O",3.95244540586032]
[null,null,"C/C=C/CNc1cc(C)c(C)c(C)n1",2.71288058569213,null,"N=C(N)c1ccc2cccc(Nc3ncccn3)c2c1",2.15222720122698]
[null,null,"CC1C=C(N)NC(Cc2ccccc2)=N1",3.33065228990216,null,"CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC",4.26708677438576]
[null,null,"C=C(C)/C=C/[C@H]1[C@H](C/C=C\\C2=CCCCC2)CC[C@H]1C[C@@H](CCC)c1ccccc1",4.34806857455092,null,"COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\\N(C)C)CN(CC(=O)Nc2cccc(C(=O)O)c2)C1=O",3.43821951277292]
[null,null,"COc1cccc(C2C[C@H](C)C(O)=CC2CCC2=CCCC(C(=O)O)=C2)c1",4.25037360165244,null,"Cc1ccnc(S(N)(=O)=O)n1",2.58600564133701]
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[null,null,"CCC/C=C/c1ccccc1/C=C/C(C)/C=C/C/C=C\\C=C\\C1CCCCC1",3.70073181633249,null,"COC(=O)N[C@H](C(=O)N[N@H+](CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\\CNC(=O)[C@H](C(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C",6.31147995382035]
[null,null,"C/C=C/C1=CC(C(C)C)CC=C1CN(CCCc1ccccn1)CC(CC)=C(C)C",3.97007820255864,null,"C[C@@H]1C(=O)NCCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F",3.82775193774387]
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[null,null,"Cc1ccc2c(c1)[C@@H]1CCC[C@]1(C)[C@@H]1CC[C@@H](C(=O)Nc3cccnc3)C[C@@H]21",3.74248705374087,null,"COc1ccc(CNC(=O)c2ccccc2C[NH2+]Cc2ccc3c(c2C(=O)O)OCO3)cc1",2.95576282677463]
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[null,null,"C=CCC(CC)C[C@H]1CCC[C@@H]([C@H]2C(C/C=C(\\C)CCC)=CCC[C@H]2CCCC)C1",4.51749558304314,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",4.92376304598333]
[null,null,"C=C/C=C\\c1ccc2c3c1CC=C[C@H]3[C@H](CCCC)C[C@@]2(C)/C=C\\C(C)CCC=C",4.91161729666046,null,"O=[S@](CCCCP(=O)(O)O)c1ccccc1O",3.34926497048566]
[null,null,"CCCCCCCCC[C@H](CCc1ccccc1CCC)CC(=O)O",2.60845029842861,null,"O=C(C1CC1)N1CCC[C@]12C(=O)Nc1ccc(-c3ccc4nccnc4c3)cc12",3.65851721720609]
[null,null,"c1ccc(-c2ccc3ccc4ccncc4c3c2)cc1",1.78210964154528,null,"N=C(N)c1cccc(-c2cccc([C@H](CCCNc3ccncc3)C(=O)O)c2)c1",2.81265696371027]
[null,null,"C=CC1=C[C@@H](C2=CC(C)=C[C@H]([C@H](CCCCC3=CCC=CC3)OC)O2)CC[C@H]1CC",5.17637632854512,null,"COc1cc(C(=O)NC2CC[NH+](C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1",3.5039345170204]
[null,null,"C/C=C/C=C/CCC(O)c1cc(-c2ccc3c4c(cccc24)CN=C3)ccc1O",3.64642788255047,null,"O=C1Nc2ccc(F)cc2S(=O)(=O)N1",2.73225791362736]
[null,null,"NC(=O)c1ccc(NC(=O)c2ccccc2)cc1",1.31618284680639,null,"Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1",3.20856564943569]
[null,null,"C/C=C/C(O)/C=C/C=C/[C@H](/C=C/C(C/C=C/CC)c1ccc2ccccc2c1)CC",4.45972418173254,null,"[NH3+]Cc1ccc(F)cc1",2.71004769953324]
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[null,null,"C/C1=C/C2=CCC(=CC(CCc3cccc(C)c3)=C2)CCCCCC/C=C/CCC1",4.45115058921344,null,"COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)cc1",2.12518744215925]
[null,null,"C=C(/C=C\\C)Oc1ccc(C2=C(C)C=CN(CC(/C(C)=C/C)C(CC)CC)C2)cc1",4.14351649198007,null,"O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1",2.35397655181998]
[null,null,"COc1ccc(NCCCC(=O)NCC(=O)O)cc1",1.75315228169577,null,"COc1ccc(S(=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc2cc(Cl)ccc2-n2cnnn2)cc1",3.798489218934]
[null,null,"COc1ccc(OCc2ccccc2O)cc1C(=O)O",1.78480782835847,null,"Nc1ncccc1OCc1cccc2ccccc12",1.79977696550253]
[null,null,"CC(O)C[C@H](CC[C@@H]1CC=CCC1)C(=O)O",3.67057349830593,null,"NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1",1.97318439937037]
[null,null,"N=CNCc1cc(NC(=O)CCC(=O)O)cs1",3.03492451964743,null,"Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1",3.018627677334]
[null,null,"C=C/C=C/C1=C(/C=C/c2ccc(O)c(O)c2O)O[C@H]([C@@H]2CC=NC(=O)/C2=C/O)C1",4.83991657335528,null,"COCCCOc1cc(C(=O)N(C[C@@H]2C[NH2+]C[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC",3.84303391861023]
[null,null,"Nc1cc(O)cc(-c2ccc3cc4c(cc3c2O)C(C2OC[P@@](=O)(O)O2)CCC4)c1",4.31334207502939,null,"Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1",3.73821024350527]
[null,null,"C=C/C=C(\\C)C(=O)NC(=O)c1cccc(C2=NC(=O)CC(c3ccnc(N)n3)O2)c1",3.70691062014106,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1[C@H]1CCC(CO)S1",5.49217881229441]
[null,null,"NC(=O)CNC(=O)C/C=C(\\c1ccncc1)c1cccc(-c2cncnc2)c1",2.62693062158573,null,"CCOC(=O)[C@H](CC(C)C)[NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1",3.71234734613078]
[null,null,"O=C1C=NC(=O)N1",3.68321467964148,null,"O=C(O)c1ccc(-c2cncc(-c3cccc(O)c3)n2)cc1",1.97960467586807]
[null,null,"O=C(NCc1ccccc1)c1cccnc1",1.42391246880168,null,"C[NH+]1CCN(c2cccc(C[NH3+])c2)CC1",4.29317283257851]
[null,null,"CCC(=O)NC(=O)Cc1cc(C2=CC[S@](=O)C(c3cccnc3)=C2)ccc1C(=O)O",3.67542380695425,null,"CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC",4.10543830958272]
[null,null,"C=CC(c1ccccc1)[C@H](CCCC(=O)O)OCC(=O)OCCO",3.37237635530105,null,"CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C",4.2808216624482]
[null,null,"CN1CC(c2ccc3c(c2)O[P@](=O)(O)OOC3=O)=Cc2c(C(=O)O)cccc21",4.02506623688379,null,"[NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])CC1CCCCC1",3.90802924794357]
[null,null,"CCN1C(=O)C(/C=C/c2ccnc3[nH]c(=O)ncc23)=CC([C@@H]2C=CC(=O)N=C2)C1=O",4.53632391483872,null,"COc1ccc([C@@H]2[NH2+][C@@H](C)[C@@H](O)[C@H]2O)cc1",4.30547127855484]
[null,null,"CCC1=C(C)[C@@H](CCP(=O)(O)O)c2cc3c(cc2=C1C)C=CN1C(N)=NC(=O)CC=31",4.64206622185642,null,"CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)CP(=O)(O)O",3.1483797251562]
[null,null,"CCNCCCCNC(=O)[C@H]1C=CC(=O)NC1",3.30590042199068,null,"COc1ccc(S(=O)(=O)N(CCO)c2ccccc2C[N@@H+](C)CCCc2ccc(Cl)cc2)cc1",3.38838608641929]
[null,null,"N=CCCC[C@H]1Cc2ccc(C3CS[C@@H](c4cnc[nH]c4=O)O3)cc2C(=O)C1O",4.76500837516164,null,"O=C(Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2)N[C@@H](Cc1ccccc1)C(=O)O",3.13902655662316]
[null,null,"C/C=C(\\C)C(=O)NC(=O)c1cccc(C2Oc3c(OC)c(C(N)=O)cc(C)c3S2)c1",3.66460881097462,null,"COC(=O)c1coc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)cc2)n1",4.24913608811487]
[null,null,"CCNC(=O)[C@@H](/C=C/C(=O)O)CC/C=C/C1=CCOCC1",3.95603613072571,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCNC(=O)OC(C)(C)C)cc1",2.3574015058002]
[null,null,"N=Cc1ccc2c3c(cc(O)cc13)OC1=C2C=C(O)C1[C@@H](O)Cc1cccc(O)c1",4.30676282886586,null,"CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1",2.24922328085747]
[null,null,"CC(=O)NCCNC(=O)/C=C/c1ccccc1",1.82989927414824,null,"CN1C(=N)N[C@@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)C1=O",3.9787708729075]
[null,null,"O=C(Nc1ccccc1)c1cccc(OP(=O)(O)O)c1",1.80772074044638,null,"Cc1ccc(CNc2cc(Cl)nc(N)n2)cc1",2.01865408184055]
[null,null,"O=C(O)C/C=C/c1ccc(-c2ncccn2)cc1",2.16750536682031,null,"O=S(=O)(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC([NH2+]Cc2ccccc2O)CC1",3.00554339357625]
[null,null,"NC1=NC(=O)CC(C/C=C/CCC(=O)OCC(=O)O)=C1",3.33849873245437,null,"CNC(=O)C[C@H](C)O[P@@](=O)(O)OC",3.73322162717311]
[null,null,"CCCCc1ccc(CCCc2ccc(N)c(OC)c2)cc1",1.80625082971422,null,"CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC",2.94740078583051]
[null,null,"O=C(O)CCC(=O)N[C@H](C1=CCC(Nc2ccccc2)=NC1)c1ccccc1",3.1520712993427,null,"O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(Cc3ccc(C(=O)O)cc3)nn2)N1",3.62498150292038]
[null,null,"CCCNC(=O)CNC(=O)C(C=O)[C@H](CC)NC(=O)C/C=C/CC(=N)C(N)=O",4.06878774350527,null,"COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2",2.74358062667932]
[null,null,"O=C(O)/C=C/CCC1=CC(c2cccc(O)c2)=CC1",2.93128227685785,null,"O=C(C[N@@H+]1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F",4.05576733430701]
[null,null,"O=CCC(CCc1ccc2c(c1)[C@H]1CC(=O)[C@@H](O)[C@@H]1C[C@@H]2O)CCC1CCCCC1",4.32940528103325,null,"Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1",2.58817057393409]
[null,null,"CC[C@@H](Oc1ccc(C2C=Cc3[nH]c(N)nc(=O)c3O2)cc1)C(=O)O",3.75153495150276,null,"Cc1cnc(-c2ccc(-c3ccco3)cc2)n1Cc1ccccc1OCCCCCC(=O)O",2.41270114155196]
[null,null,"CC(C)OC(=O)[C@H](NC(=O)c1ccccc1)C(=O)O",2.48750043073346,null,"O=C(CC1CC1)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1",2.82841759824594]
[null,null,"O=C1CC(O)=C(O)C=C1C(=O)Oc1ccccc1",2.82815542599191,null,"COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)O",2.5693367789321]
[null,null,"NC(=O)Cn1c(=O)oc2ccc(COc3cccc(OCCO)c3)cc2c1=O",2.37285428273471,null,"COc1cccc(C(N)=O)c1",1.3671634132203]
[null,null,"O=C(O)CCCOC(=O)c1ccc(O)cc1",1.67343763618749,null,"O=C(O)c1ccccc1Nc1cc(Cl)c(OCCCCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1",2.65814128037314]
[null,null,"C=C(C)C(C(C)=O)c1c(C)cc(Oc2cccc(Cl)c2)n(Cc2ccccc2)c1=O",3.20333094981139,null,"O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1)C(=O)O)C(=O)O",3.7636229319325]
[null,null,"CC1CCC/C(=C\\CC(=O)NCC(=O)O)[C@H]2O[C@H](C(=O)OCCO)CC2C1C",4.49246631892013,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)N3CC[C@H](CC(=O)O)C3)c2)s1",2.91187935565006]
[null,null,"Cc1cc2ccn(Cc3ccccc3)c(=O)c2cc1O",1.97201620024973,null,"COc1cc2c(cc1OS(N)(=O)=O)C=CN(Cc1cc(OC)c(OC)c(OC)c1)C2",2.7920586481228]
[null,null,"CC(=O)/C=C/c1cc(-c2ccccc2)c(/C=C/C=C2/C=CC([C@@H](C)N)=NC2=O)o1",3.94896517818167,null,"NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1",2.48109696775518]
[null,null,"N=C(N)c1cc(COCC[C@@H]2CCOC(=O)C2)cc(O)c1O",3.32464408258278,null,"COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C",4.00021711909781]
[null,null,"O=C(O)C1=CC(/C=C/c2ccc(C3C=NC(=O)C(O)=C3)o2)CCO1",4.5843846317919,null,"C=CC1=C(C)C2CC3C(C=C)=C(C)C(CC4N=C(CC5N/C(=C\\C1[NH2+]2)C(C)=C5CCC(O)O)C(CCC(O)O)=C4C)[N@H+]3C",7.20110340278135]
[null,null,"C[C@H](CC=O)Oc1c(O)cc(C2=CC(C3=CC(N)=NC(=O)C3)=CCC2)cc1C(=O)O",4.15758118150741,null,"N=C(N)N1CCCCC1",2.09965939184094]
[null,null,"C=C/C=C/C1c2cc3c(=O)[nH]c4cnc(C)cc4c3cc2[C@@H](CC)[C@@H]1CCCC=C",4.4191608985588,null,"CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21",2.94709930746346]
[null,null,"Cc1c(CC2CCCCC2)ccc2c(O)c(-c3cccc([C@H](N)C(N)=O)c3)ccc12",3.01710669641772,null,"Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F",2.4671879984443]
[null,null,"O=C(O)Cc1cccc2ccc(-c3cccc(C(=O)NCc4ccccc4)c3)cc12",1.90324220249946,null,"CCOC(=O)c1cc2ccc(O)cc2oc1=O",2.01661355401731]
[null,null,"CC[C@@H](CCOCc1ccncc1)C(=O)O",2.5959561616523,null,"CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1",4.751052150347]
[null,null,"Cc1ccc2c(c1)[C@H](O)C[C@@H](C(=O)O)O2",3.08867774541388,null,"N=C1N=C2C(=NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1",4.70295066180506]
[null,null,"O=C(O)OC1=C2OC(c3ccc4c(c3)C(=O)N=CC4)=CC=C2CC=C1",3.80626085156125,null,"CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1",3.31288574354785]
[null,null,"CC/N=c1\\nc(-c2ccncc2)oc2c(-c3ccn(CC(C)=O)c(=O)c3)ccnc12",3.17564219016216,null,"C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21",4.85432974952561]
[null,null,"O=C1O[C@H](C(=O)O)CC=C1COc1ccc2c(c1)C(O)C(=O)NC2",3.84780987998532,null,"COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O",4.22394585281762]
[null,null,"O=C(O)C(O)COc1cccc(C2=CC=C3CC(O)=CC=C3O2)c1",3.79024854459263,null,"[NH3+]Cc1ccc(-c2cccc(F)c2)c(Cl)c1",2.48028078304063]
[null,null,"Nc1nccc(C2=C[C@H]3CC(c4ccsc4)C=C[C@H]3O2)n1",4.34053338509967,null,"O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccccc2)ccc1F",1.87996462459879]
[null,null,"C=C/C=C\\CC1N=C(NCCC=N)C(/C=C/c2ccccc2O)[C@H]1c1ccccc1",4.43499900746815,null,"COc1ccc(CC(C(=O)O)C(=O)O)cc1OC",1.88812504137653]
[null,null,"O=P(O)(O)OCCC[C@@H](CO)OCc1ccc(O)c(O)c1",3.13329244033938,null,"CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1",2.86222353786523]
[null,null,"NC(=O)NC(=O)[C@H](CC(=O)O)CC1=CCC=C(c2ccnc(N)c2)O1",3.70798507632676,null,"CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(CC)c(Br)c(=O)[nH]1",3.50513557119972]
[null,null,"CC(C)OC(=O)c1cccc(OCP(=O)(O)O)c1",2.24085869522268,null,"O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCC5(CCc6ccccc65)CC4)cn3)nccc12",4.27799274853796]
[null,null,"O=C(O)c1cccc(C(=O)Nc2cccc(Cl)c2)c1",1.48970438619505,null,"CCCC[C@H](OP(=O)(O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1",3.22977884696541]
[null,null,"O=C(O)/C(O)=C/C=C/C1=CCC[C@@H](C(F)(F)F)O1",4.20836945844973,null,"CN1CCN(CCOc2cc3ncc(-c4cc(N)nc(Cl)c4)n3cc2S(=O)(=O)C(C)(C)C)CC1",3.12496259815133]
[null,null,"C/C=C(\\C)[C@H](CC)NC(=O)[C@H]1C=C2O[C@H](/C=C/C(NO)NC(=N)NC)C[C@H]2C=C1C",5.64465174902923,null,"CC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CO",1.92666638753037]
[null,null,"C=CC/C=C/C(C/C=C(/O)CO)[C@@H](C)/C=C/c1cc(=O)[nH]cc1/C=C/N(C)C(=N)N",5.02786706460143,null,"CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O",5.85991116262328]
[null,null,"COc1ccc(C/C=C/C2O[C@H](C)[C@@H](CCN)c3ccccc32)cc1",3.7638862241692,null,"CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",3.87411648190754]
[null,null,"C[C@]12CCC[C@H]3NC(=O)C[C@H]3[C@H]1C=C(c1ncc3cccc(OC(N)=O)c3c1O)C2",4.57792498896815,null,"Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F",3.00367600341581]
[null,null,"NC1=NC2=NC/C(=C/C=C/C(=O)NCC(=O)O)C=C2C2=CC(=O)N=C[C@H]21",4.62604531064645,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nccn21",4.10275970100759]
[null,null,"CN1C=NC=C(c2cnc(-c3ccc(C(N)=O)cc3)o2)C1",3.02439900504755,null,"CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3C[NH+](CC)C3)nc2c(=O)[nH]1",3.77767289192057]
[null,null,"O=C(O)/C=C/c1ccc(C2=C3C=CC=C4C=CC=C(C(C(=O)O)=C2)[C@H]43)o1",3.95021759156805,null,"Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12",3.34948973643747]
[null,null,"CCCCN(CCO)C(=O)COc1ccc(-c2ccccc2)cc1",1.8380956802442,null,"COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1",3.71672615185455]
[null,null,"C/C=C(\\C)C[C@@H]1COc2c(O)cc(COCC(=O)NCCNC(=O)CN)cc2[C@H]1O",3.88732551981064,null,"Cc1cc(-c2ncn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1",2.60993711741121]
[null,null,"COC(=O)[C@H]1C[C@H]2C(Oc3ccnc(C/N=C/N)c3)=CC=CN2[C@H]1C(=O)O",4.5872140874824,null,"N=C(N)NCCCC[C@H]([NH3+])P(=O)(O)O",4.06341057968842]
[null,null,"O=C(O)/C=C/COc1cccc(C(=O)O)c1",1.99674847534833,null,"N=c1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.71345969977547]
[null,null,"NC1=NC(=O)C[C@H](c2cccc(-c3ccc4c(c3)c(=O)[nH]c3ccccc34)c2)C1",3.02794656386915,null,"COc1cc(CN2C=Cc3cc(OS(N)(=O)=O)ccc3C2)cc(OC)c1OC",2.73651050324254]
[null,null,"N=C(N)c1ccc(OP(=O)=O)cc1",2.67245777198684,null,"CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C",3.67538517727596]
[null,null,"COc1cc2ccc(/C=C/CC(=N)N)c(O)c2cc1O[P@](=O)(O)OP(=O)(O)O",3.71516538481279,null,"Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc2ccccc12",2.39414030837693]
[null,null,"O=C(COc1ccccc1)N1CCOCC1",1.59526009564293,null,"O=C(O)COc1cc(Cl)c(Cl)cc1Cl",1.83114628215783]
[null,null,"C1=NCCN2CCC(Cc3cncc(-c4ccccn4)c3)=C12",3.07313524529864,null,"Nc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O",2.18660602537574]
[null,null,"COc1ccc2cc(-c3ccc(CC(=O)C(N)=O)c(O)c3O)oc2c1",2.63978902881878,null,"COc1cc(C(=O)c2cccc(-c3ccc(C)c(O)c3)n2)cc(OC)c1OC",2.21868742631946]
[null,null,"O=C1CN(C(=O)Cc2ccccc2Nc2ccccc2)CCO1",2.10704011740552,null,"CCCc1nnc(N)s1",2.4551178533794]
[null,null,"CC1=CC=C(c2ccc(OCC(=O)NC(=O)CN=C(N)N)cc2)CC1",2.75966398342938,null,"N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1",2.10473404038915]
[null,null,"NC(=O)NC(=O)c1cccc(C(=O)NCC(=O)NCc2ccccc2)c1",1.83350578029611,null,"O=C(c1cccc(F)c1)N1CC=CC1",2.14137712415367]
[null,null,"O=C(O)CO/C=C/c1cc(O)c(O)c(O)c1",2.78054704422132,null,"O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)C1C[NH2+]C1",5.32579927502197]
[null,null,"C=C/C=C/C=C/[C@H](OCC(=O)NC(N)=O)c1cc(OPO)cc(-c2ccccc2)c1",4.0235764035265,null,"O=C(O)CC[C@H](N[P@@](=O)(O)OC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O",3.37683091727061]
[null,null,"O=C1NC=CC2=C(/C=C/c3ccc(C(=O)N4C=COCC4)cc3)CCN[C@@H]12",4.092078302475,null,"CC(C)[NH2+]C[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1",3.15008998595597]
[null,null,"CC[C@H]1C[C@H](Cc2cccc(O)c2)O[C@@H]2C(=O)N(O)C(=O)[C@@H]12",4.06508056369488,null,"Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)cc1",3.98896193357656]
[null,null,"C/C=N\\c1nc(=O)[nH]c2ccc3c(/C=C/CC)c(-c4c(O)cnc(C)c4C)oc3c12",3.71257073603489,null,"COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",2.91194698296109]
[null,null,"C[C@H]1CCC([C@@H]2CCC[C@@H](c3ccnc(N)c3)O2)C=C1OC(=O)C=O",4.46414968205035,null,"O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3C=C3)c2)ccn1",3.00701293437162]
[null,null,"COc1cc(-c2cccc(CCC(=O)OCC3C=CC=CO3)c2)cc(O)c1O",3.24653330788971,null,"COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)c(OC)c1",2.28811355980929]
[null,null,"CCCC[C@@H](CC(=O)O)[C@H](C=O)Cc1oc(/C=C/C(=O)O)cc1C",3.90070199691546,null,"Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(C[NH3+])o2)c1)C(=O)NCC=N",3.71405928609196]
[null,null,"CC1=CC(c2ccc(C/C=C/C(C)C)cc2)Oc2csc(=O)n21",3.85399905691094,null,"COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@H+](C)CC2)CC[N+]1(C)C",6.66115762406704]
[null,null,"O=C(COC1=CCN(C2CCCC2)C(=O)C1)NCCO",2.85045506664649,null,"Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12",2.57250392321563]
[null,null,"CC1=CC(c2cccc(OP(=O)(O)O)c2)OC(Nc2cnncn2)=N1",3.98741021175472,null,"CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1n1cc(-c2ccccc2)nn1",4.25793043173832]
[null,null,"CNC(=O)c1nc(=O)cc(-c2ccccc2)o1",2.27399158184055,null,"COC[C@H]1C[NH2+][C@H](C)C[N@@H+]1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc21",5.01783362166489]
[null,null,"COc1ccc(CCCCO/C=C/C(=O)O)cc1",2.10825614997381,null,"CCC(=O)NCc1ccc(-n2nc3c(=O)[nH][nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1",3.12186666934609]
[null,null,"CCC[C@@H](CC(=O)OCc1cc(O)cc(/C=N/C=N)c1)C(=O)O",3.46736592081627,null,"O=C(NO)c1cccc(O)c1",1.81953572091261]
[null,null,"COc1ccc(C2=CCc3ncc(O)cc3O2)cc1O",2.89450283992585,null,"CC(C)[C@H](NS(=O)(=O)CCCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1",4.03530872569837]
[null,null,"CCC/C=C/CCC[C@@H](CC(N)=O)CC(=O)Nc1csc(CN2CCO[C@@H](N)C2)c1",3.94469405058532,null,"COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1",2.15165375898782]
[null,null,"Cc1ccc(C2=CC(=O)N=CC2)cc1/C=C/C1=Cc2ccccc2C(=O)C1=O",3.29608004466266,null,"OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O",3.51455784282961]
[null,null,"C[C@@H]1C[C@H]2Cc3ccc([C@@H]4Cc5ccc(O)c(Cl)c5O4)cc3[C@H](O)[C@@H]2C(=O)N1C",4.39508289213789,null,"COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1",2.22373871686499]
[null,null,"O=C1C=C(Oc2nccc3ccc(OP(=O)(O)O)cc23)CC=N1",3.34035468421643,null,"Brc1cccc2ncccc12",1.74929360552799]
[null,null,"O=C(CCC/C=C/c1ccc(O)c(O)c1)OCCO",2.31982049649984,null,"COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N3CC(F)(F)CN=C32)c1",4.11158381855073]
[null,null,"COc1ccc(-c2c(-c3ccccc3)cnc3c(C)nccc23)cc1",2.06332773775725,null,"COCCNC(=O)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2)[nH]c(=O)c1O",2.92804497696071]
[null,null,"Cc1cc(-c2ccc(-c3ccccc3)cc2/C=C/c2ccccc2O)ccn1",2.21981711314296,null,"COCC[NH2+][C@@H]([NH3+])[NH2+]CCCC[NH3+]",6.64796589785126]
[null,null,"CCC1=CC=c2ccccc2=C(Cc2ccccc2)C1",2.71219584754267,null,"CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1",4.80502318253556]
[null,null,"CCCc1ccc2c(-c3cccc(C)c3)ccc(-c3ccccc3)c2c1",1.86007584573896,null,"CCOC(=O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O",3.99241468550237]
[null,null,"Cc1ccc2ccccc2c1/C=C/C/C=C/C=N",2.82471039640611,null,"O=c1[nH]ccc2oc(-c3cccc(C(F)(F)F)c3)cc12",2.40562733385297]
[null,null,"CC/C=C/c1ccc2ccccc2c1/C=C/c1ccccc1",2.15335838677255,null,"CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1",3.72952672689036]
[null,null,"c1ccc(-c2cccc3ccccc23)cc1",1.26446578304063,null,"O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",3.36628219383786]
[null,null,"C=CC/C=C(\\Cc1ccc(OC)cc1)c1cccc(C#N)c1",2.4148794011428,null,"COc1c(C[N@@H+]2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)O)c1Oc1cccc(Cl)c1",4.13438305284072]
[null,null,"CCCCC/C=C/c1cccc2ccccc12",1.82227488953286,null,"CC[C@@H](C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC([NH+]5CC[NH+](C)CC5)CC4)cc3OC)nc21",4.47845179220858]
[null,null,"CC/C=C/c1cc(-c2cccnc2)cc2ccccc12",2.14880758157136,null,"CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)[C@@H](O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1",4.19563380470292]
[null,null,"C/C=C/c1ccc2c(CCCO)scc2c1/C=C/C(/C=C\\N)C(F)F",4.29481079061248,null,"C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CC(c2ncccn2)C1",4.12446394399998]
[null,null,"CCC[C@@H]1CC=CC2=CC(Cc3ccccc3)=CC[C@H]21",3.55493974912322,null,"COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1",3.98417242656329]
[null,null,"C=CCCCc1cccc2c(/C=C/C=C\\C)cc(C/C=C\\C)cc12",2.98591775382279,null,"CO/C=C(/C(=O)OC)c1ccccc1/C=C/c1ccccc1",2.25023764290104]
[null,null,"Fc1ccc(-c2cccnc2-c2ccccc2)cc1",1.57838191055748,null,"CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1",2.70816832213618]
[null,null,"CC=C=C=C=C1[C@H]2[C@H]3C=CC=CC(C/C=C/C)=C3C[C@@H]12",5.57265164545296,null,"NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21",3.46466355584288]
[null,null,"CCCCCc1cc(OC2=CC=CC2)ccc1-c1cccc(-c2cccnc2)c1",2.53776778377524,null,"NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1NC1CCCCCCC1",2.92843555663592]
[null,null,"C/C=C1\\CCC=C2/C(=C\\C)[C@@]3(C)C[C@@H]4C(C=C[C@H](C)[C@H]4C)c4cc(CC)cc(c43)[C@@H]21",5.26600758264804,null,"Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12",4.946023921039]
[null,null,"C=C/C=C/c1cc(CC)cc([C@H](Cc2ccccc2)c2ccccc2)c1",2.73584288426965,null,"CCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[P@](=O)(O)OCC[N+](C)(C)C",4.24612522496291]
[null,null,"C1=C[C@H]2CCCC=C2c2ccccc21",3.23620783243567,null,"CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)C(=O)NCCc1ccccc1",3.75021280143054]
[null,null,"CCCc1ccc2c3c(cc(-c4ccccc4)cc13)C[C@H]1CCCC[C@@H]21",3.06291666133324,null,"C[NH+]1C[C@](C)(O)C(=O)CC1c1ccc(Br)cc1",4.61650951297693]
[null,null,"CCc1ccc(-c2ccccc2-c2cccnc2)cc1",1.61760810308374,null,"CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO",2.14131397415726]
[null,null,"Cc1cccc(-c2ccccc2)c1",1.15925513462421,null,"COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1",3.45613771168145]
[null,null,"CC1=C2C=C(c3ccccc3)c3cc(-c4cccnc4)ccc3N3C[C@H]4[C@@H]([C@H]23)[S@@H]14",4.4392684695643,null,"CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1",2.11500650291499]
[null,null,"CC(C)c1cccc2c1CCC(C1=CCCCC1)=C2c1ccc2c(c1)C(=O)N=CC2",3.1908485685472,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1",4.22608362735138]
[null,null,"CC(C)Nc1cc(-c2ccccc2)c(-c2ccccc2)cn1",1.88112143410983,null,"Cc1ccc(CNC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1",1.90835735539141]
[null,null,"CC/C=C/C=C/[C@@H]1CCC(CC(C)C)=C[C@@H]1C",4.11405836824454,null,"O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1",2.03662329256194]
[null,null,"CCc1ccc(C2=c3cccc(C)c3=CC=C3C=CC=C[C@@H]32)s1",3.80564307351431,null,"Cc1oc(-c2ccccc2)nc1COc1cccc(CO)c1",1.9304397033406]
[null,null,"c1ccc(-c2ccccc2-c2ccccc2)cc1",1,null,"CCCn1cnc(C[C@H](CCC[NH3+])C(=O)O)c1",3.81249240235074]
[null,null,"c1ccc(-c2cc3cccc-3c3ccccc3c2)cc1",1.53022733385297,null,"O=C(O)CCCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12",2.46670478301684]
[null,null,"Oc1ccc([C@@H](c2ccccc2)C2CCCCC2)cc1",2.32016593280362,null,"Cc1ccc(O)c(Cn2c(NC3CC[NH+](CC[NH3+])CC3)nc3c2CC=CC3C)n1",5.03836780708377]
[null,null,"CC/C=C/C(=C\\c1ccccc1)c1cccc(C(C)C)c1",2.32254900504755,null,"CC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](COS(N)(=O)=O)[C@H]1OC(C)=O",3.94565909658435]
[null,null,"COc1ccc(-c2ccccc2C)cc1",1.26566621361608,null,"COc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1F",3.38353067122393]
[null,null,"CCCc1cc(CCC)cc(-c2ccc3ccccc3c2)c1",1.85962311680214,null,"Cc1cn2nc(N)nc2nc1OC(C)C",2.96473874732173]
[null,null,"c1ccc(-c2ccc3c(c2)C(c2ccncc2)C[C@H]2c4ccccc4CC[C@H]32)cc1",3.25358325149998,null,"N=NC(=O)c1ccc(-c2ccccc2Cl)o1",2.4262992445791]
[null,null,"C/C=C\\Cc1cc(O)ccc1-c1cccnc1",2.39080943898341,null,"Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1",2.2973294970462]
[null,null,"C/C=C/[C@H](C)C1=C2C=C(c3ccccc3)CCC[C@H]2C=CC(c2ccccc2)=C1",3.75492783529596,null,"C=CC[N@@H+](C)C/C=C/COc1cc2c(cc1F)c(-c1ccc(Br)cc1)nn2C",3.92353359513411]
[null,null,"C=CCC1=C(C(=O)O)C=c2cc(C(C)C)ccc2=C(C/C=C/C)C1",3.6433460907033,null,"Cn1c(=O)n(C2CC[NH+](CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21",3.48259744110139]
[null,null,"CC/C=C/CC(c1ccc(C)cc1)c1ccc(C)cc1",2.07629960105945,null,"Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1",2.97508271244895]
[null,null,"C1=CCC(Cc2cc(Cc3ccc4ccccc4c3)cc(-c3ccccc3)c2)C1",2.26461027961141,null,"O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1",3.23251217173798]
[null,null,"Oc1ccc(C/C(=C\\C=C\\c2cccnc2)c2ccccc2)cc1",2.30437538253823,null,"[NH3+]C1CCN([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1",4.93389607479778]
[null,null,"c1ccc2ccccc2c1",1,null,"COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1",2.2343767888879]
[null,null,"C/C=C\\Cc1ccc(-c2ccncc2)cc1/C=C/c1ccccc1",2.34022912034971,null,"CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1",3.03214442298982]
[null,null,"COc1ccc(-c2ccccc2-c2ccccc2)cc1",1.3443835920016,null,"[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1",3.20147676522934]
[null,null,"CC(c1ccccc1)c1cc2c(c(C3CCCC3)c1)CC=C2",3.0166266647925,null,"Nc1ncnc2ccccc12",1.73589312475876]
[null,null,"Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1",1.35803971262403,null,"CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O",2.98288312765663]
[null,null,"C[C@@]12CCC=C[C@H]1c1ccccc1C1=CC=C[C@H]1C2",4.21906992052807,null,"Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)cc1",4.05770888317868]
[null,null,"C1=CCCC(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)=C1",2.12563280399001,null,"Cn1c(=O)c2c(nc(N3CCC[C@@H]([NH3+])C3)n2Cc2ccccc2C#N)n(C)c1=O",3.48437995825255]
[null,null,"C/C=C\\Cc1ccc2c3c(cccc13)[C@@H](CC)C=C2",3.41669942703128,null,"Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCC[NH2+]5)cc4)cc23)cn1",3.61076369759868]
[null,null,"CC(C)Oc1ccc2cc(OC3CCCC3)c3cccc4ccc1c2c43",2.30310540039483,null,"CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12",2.59492023197534]
[null,null,"C[C@@H]1CCc2ccc(C3CCCCC3)cc2C1O",3.01148982601795,null,"C[C@H]1CC[C@H]([NH3+])CC1",3.76137895968554]
[null,null,"CC[C@@H]1C[C@H]2C=CC(O)C3=CC=CC3[C@@H]2C1",4.72748565815377,null,"O=C(O)CCCCCNC(=O)CCC[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1",2.90973007225841]
[null,null,"C=C/C=C\\[C@H]1CCc2cc(Cc3cccc(C)c3)cc3c2C(=C[C@H]3C)C1=O",3.99783471212918,null,"CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1",3.46384581391759]
[null,null,"C=CC/C=C(\\C=C\\c1ccccc1C)c1ccccc1",2.41875850096172,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1",4.30629522503287]
[null,null,"OCCCCCc1ccc(-c2ccccc2)cc1",1.46578349565809,null,"O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl",1.8689505400412]
[null,null,"C/C=C/C[C@]12CC(CC)=CC(C3=CC=CN4NCC[C@H]34)=C[C@H]1C2",5.34876612147156,null,"Nc1cc(Cl)nc(N)n1",2.54090493030248]
[null,null,"C=Cc1ccc2c(-c3ccncc3)cncc2c1-c1ccc(OC)cc1",2.38040519796568,null,"CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)O",3.52121368029905]
[null,null,"C/C=C/c1cccc(-c2cccnc2)c1",1.94144465726545,null,"CC(C)[C@@H]1NC(=O)N(Cc2ccc(C(C)(C)C)cc2)C1=O",2.6187208671757]
[null,null,"C=C(/C=C1\\C=c2cc(C)ccc2=C(CC)C2=C1C=CS2(=O)=O)C(F)(F)F",3.99581608287025,null,"Cc1ncc2sc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)nn12",3.26409738934773]
[null,null,"CCc1ccc(C(O)c2ccc(O)cc2)c(-c2ccccc2)c1",2.38095822850857,null,"Nc1ccc2c3c(cccc13)C(=O)NC2=O",2.19276078304064]
[null,null,"CCCCc1ccc(C2CC(C)Sc3sccc32)cc1-c1ccc(OC)cc1",3.41355492299245,null,"COc1cccc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1O",2.4233496845877]
[null,null,"COc1ccc2ccc3ccc(C)cc3c2c1",1.6278750590776,null,"CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O",2.62979603721481]
[null,null,"c1ccc(-c2cc(Oc3ccncc3)cc3c2CCC[C@@H]3c2cccs2)cc1",2.85760127492268,null,"CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O",4.39824149330892]
[null,null,"C/C=C(\\C)c1cccc(/C(=C2\\CSc3c2ccc(F)c3Cl)c2ccc(OC)cc2)c1",2.94102697391466,null,"Cc1nnc(C[NH2+]CC[NH+]2C(O)c3cccc4c(N(C)C)ccc(c34)C2O)s1",5.10288009351209]
[null,null,"C=C/C=C/C/C(=C/C=C/CC/C=C/C=C/C)c1ccc2ccc3ncccc3c2c1",3.3168892425284,null,"CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1",2.55232719924427]
[null,null,"CCCC/C=C/c1cnc2cnccc2c1",2.39926795161674,null,"C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CC[NH2+]1",5.13430612853882]
[null,null,"C1=CC(c2ccc(-c3ccccc3)cc2)=CCC1",2.01397696445345,null,"CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1",4.08635041335828]
[null,null,"CCCCCc1cc(-c2ccc(Cl)cc2)c2ccccc2c1O",1.91165795479201,null,"O=c1cc(-c2ccccc2)nc2[nH]nnn12",2.68500837714865]
[null,null,"C=CCC1=Cc2c(ccc3ccc(F)cc23)C[C@@H]2CC(C)=CC=C12",3.65278202875552,null,"CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc21",3.67988734411258]
[null,null,"c1ccc2c(c1)cc(OC1CCCCC1)c1ccccc12",1.82539307098162,null,"CCC[C@H]([NH2+]C[C@@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)CC)C(=O)O",5.16124597024876]
[null,null,"c1ccc(-c2cc(OC3CCCC3)c3ccccc3c2)cc1",1.78181356697696,null,"COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)nc2c1",2.41740972706694]
[null,null,"Cc1ccccc1S(=O)(=O)N1C=CN=CC1",3.0224192445791,null,"COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)n2)cc1OCC#N",4.33773117084724]
[null,null,"C/C=C\\Cc1cc(CCCC)cc2c1CC[C@H]1C=CN=CC=C21",3.95890346387023,null,"C[C@@H](Oc1cc(-c2cccc(S(C)(=O)=O)c2)cnc1N)c1cc(F)ccc1-n1nccn1",3.21379558254606]
[null,null,"Fc1cccc(CC2=CC(c3ccccn3)c3cc(C(F)(F)F)ccc3S2)c1",3.32813734635125,null,"Cn1cnc2c(C=N)nc(-c3ccc(OCCC[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)cc21",4.44589414713509]
[null,null,"COc1ccc(C/C(=C\\C2=C(C)[C@@H](c3ccccc3)C=C2)c2ccccc2)cc1",2.98743296981614,null,"CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO",4.49904514088255]
[null,null,"COc1ccc(-c2ccccc2)cc1C",1.31499072166617,null,"N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br",4.52035636446712]
[null,null,"Cc1ccc(/C=C/C=C/CC(F)(F)F)cc1",2.44288099283084,null,"CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(CO)cc1",4.09310563725897]
[null,null,"C1=CC(C2=C(c3ccccc3)C[C@@H](c3ccccc3)C2)CCC1",3.21177054037831,null,"C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1",3.28692852764087]
[null,null,"CCC1=CC=C2CC=C(c3ccccc3)C=C2O1",3.20139888027348,null,"C[NH+]1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1",2.98984302792519]
[null,null,"Cc1ccccc1/C=C/c1cccnc1",1.87217612579692,null,"O=C(Nc1cc(COCc2cn(CCNc3c4ccccc4nc4ccccc34)nn2)ccn1)Nc1cccc2c1[C@H]1CCCCN1C2=O",3.56698556991272]
[null,null,"C/C=C\\Cc1c(Oc2ccncc2)cc2cc(CC)c(CCC)cc2c1C",2.78688360419566,null,"CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)[C@H](O)C(N)=O",3.45244534269191]
[null,null,"C/C=C/Cc1cc2ccccc2c2cc3c(C)cccc3cc12",2.35677720121723,null,"NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c3c21",4.49187134085687]
[null,null,"CCCCC1C=C2CC=CCC2=c2ccccc2=C1",3.85954761883948,null,"O/N=C\\c1nccn1CCCCCCCn1ccnc1/C=N/O",3.24158569719886]
[null,null,"C/C=C/[C@H]1CC2CC=C(C)[C@H](C)[C@@H]2Cc2c(ccc3cc([C@H](C)CC)ccc23)[C@@H]1C",4.58712406616452,null,"NS(=O)(=O)c1ccc(SCCO)cc1",2.0222125694978]
[null,null,"c1ccc(-c2cccc3ccccc23)cc1",1.26446578304063,null,"COc1cc(-c2cn(CC(=O)Nc3cc(C4C=C4)nn3-c3ccccc3)nn2)ccc1-n1cnc(C)c1",2.96636933858087]
[null,null,"C=Cc1cccc(-c2cc(OCCC)cc(-c3ccccc3CC)c2)c1",2.14580548946366,null,"O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO",2.7689092220742]
[null,null,"COc1cc2nc3ccccc3c(-c3ccccc3C)c2cc1C",1.93856658325423,null,"Cc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1",1.87623669735524]
[null,null,"Cc1ccc2c(c1)[C@H](CCc1cccnc1C)CCC2",2.73251090875111,null,"C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)OC[C@@H]1F",3.89301877606524]
[null,null,"C(=C/c1cc(-c2ccccc2)ccc1-c1ccncc1)\\c1ccccc1",1.94670404567667,null,"O=C(NCCO)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O",3.17439218465932]
[null,null,"C1=C(C/C=C/c2ccccc2/C=C/c2cccs2)CN=N1",3.28435570834425,null,"Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2",3.33305998719144]
[null,null,"Cc1cccc(/C=C\\c2ccncc2)c1",1.86697437754517,null,"COc1ccc([N+](=O)[O-])cc1Cn1cc(CC(=O)O)c2ccc(-c3cc(N)cc(N)c3)cc21",2.58845944004695]
[null,null,"CC(O)C/C=C/c1ccncc1",2.84198671377516,null,"O=C(NCc1ccc(Oc2ccccc2)cc1)c1cnc(-n2cccn2)[nH]c1=O",2.30264048713208]
[null,null,"C=C/C=C/c1ccccc1CCCc1cccnc1",2.30913740506298,null,"C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12",3.62200485252612]
[null,null,"COc1cc2cccc(-c3ccc(C)cc3)c2cc1C",1.70250931765864,null,"Cn1cnc(-c2nccc3c(=O)[nH]c(OC/C=C/C(F)(F)F)nc23)c1",3.4345453021107]
[null,null,"C/C=C\\C1=C[C@@H](c2ccccc2)C(c2ccc(-c3ccncc3)nc2)=C1",3.28937451842497,null,"COc1cccc(Cc2nnc(-c3sc4ccccc4c3OC3CC[NH2+]CC3)o2)c1",3.31360125832159]
[null,null,"C1=CC=C(C(c2ccncc2)c2ccc3c(c2)CCCC3)CC=C1",3.25723202875553,null,"CC1(C)C[n+]2c(CS/C(=N/C3CCCCC3)NC3CCCCC3)csc2N1",3.73520210594707]
[null,null,"CNc1ccc2c(c1)Cc1ccccc1-2",1.90553591600671,null,"c1cc2c(cn1)cnc1sccc12",2.47444448373663]
[null,null,"COC1=CCc2c(cccc2-c2ccccc2)C1",2.32690976561455,null,"Cn1cc(C2=C(c3cn(CCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21",2.93889871967915]
[null,null,"Fc1ccc([C@@H]2C=CCc3ccccc3C2)cc1",2.69723402666453,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2",4.23372968631699]
[null,null,"C=C/C(=C/c1ccccc1)C1=CC=CC1",2.90443836355916,null,"Cc1nc2cnc(Nc3ccnc(OCC(C)(C)S(C)(=O)=O)n3)cc2n1C(C)C",3.20028478520184]
[null,null,"CC/C=C/c1ccccc1C",1.93690256954785,null,"CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1",4.22178069933155]
[null,null,"O=C(O)[C@@H](O)[C@@H](CO)OCC(O)C(CO)CO",4.17896188451843,null,"O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1",2.94997730665261]
[null,null,"O=P(O)(O)OCCOC1CCSCC1",3.0215539584732,null,"c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3",2.59228476076407]
[null,null,"O=C=O",3.40742626940421,null,"N=C(N)NC[C@H]([NH3+])C(=O)O",4.52804259144102]
[null,null,"CC(C)C1=C[C@H]2C(O)CC(O)=C(O)[C@H]2O1",4.76396579910417,null,"CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1",2.65658985744855]
[null,null,"O=C(O)CCC(=O)O",1.60803140723799,null,"Nc1nc(N)nc(-c2cc3ccccc3cc2Br)n1",2.28374637942195]
[null,null,"CCCCC(=O)C(O)C(=O)O",2.92132428633746,null,"C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)CNC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",5.78589591762247]
[null,null,"O=P(=O)O[C@H](CCO)COP(=O)(O)O",4.08949519507303,null,"Cc1ccc(C(=O)N2CCCCCC2)c(NCc2ccco2)n1",2.14939281545374]
[null,null,"CC1=C(C(=O)O)[C@@H](O)C=N1",3.8693765796067,null,"CC(C)[C@H](NC(=O)[C@H](O)[C@@H](C=O)C(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C",3.58860364885214]
[null,null,"O=C=CO",4.48695381569874,null,"COc1ccc([C@H]2[C@H](O)[C@H](O)[C@H](C)[N@H+]2C)cc1",4.52412550377643]
[null,null,"OCCOC[C@@H](O)CO",2.78596569352953,null,"Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1",2.15002174019629]
[null,null,"O=C(O)c1ccccc1O",1.42511039231654,null,"COc1ccc(CC(=O)O)cc1-c1cccs1",1.89750600491748]
[null,null,"O=C(O)COC1=C(O)C(CO)=NC1",3.45616985989893,null,"N=C(N)NCCC[C@@H](C(=O)O)[N@@H+]1[C@H](O)CC[C@@H]1C(=O)O",5.0672025648204]
[null,null,"CN1CCC=C2OC(C(=O)O)[C@@H](C(=O)O)C[C@@H]21",4.25234061665586,null,"Cc1ccc(OCCn2c(SCCC(=O)O)nc3ccccc32)cc1",1.98322623617664]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"Cn1nc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c2ccccc21",5.13935424355442]
[null,null,"O=C(O)CC[C@@H](CO)COC(C(=O)O)C(=O)O",3.20024272968299,null,"COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2",2.64305662569471]
[null,null,"CO[C@H](/C=C1\\O[C@@H](CO)[C@H](C(=O)O)O1)CO",4.6434465670976,null,"Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1C=C1",2.7121116366265]
[null,null,"O=C(O)/C=C(/O[C@@H]1CCCNCC1)C(=O)O",3.22576832948447,null,"CN(O)C(=O)C[C@@H](CCCc1ccc(C(F)(F)F)cc1)CP(=O)(O)O",3.26649626513795]
[null,null,"O=CC/C=C/OC1=C(O)C(=O)OC(=O)C1",3.97708508878515,null,"CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[N@H+]1CCC[C@@H]21",4.87008707651097]
[null,null,"C[C@H]1C=C(O[C@@H](C=O)[C@@H](O)[C@@H](O)C(=O)O)C=C1C=O",4.81172587260515,null,"C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@@H]1C=CCCC1",4.98196816541026]
[null,null,"C/C=C/CCC(O)[C@H](O)CO",3.59452684813718,null,"CC1(C)CNC(=[N+]2CCN(c3ncnc4sc(CC(F)F)cc34)CC2)S1",3.86061951025368]
[null,null,"C[C@H](N)CCCOC1=CCOC(=O)C1",3.67395170394877,null,"O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1",3.57119131218704]
[null,null,"C/C=C(\\C=C\\c1cccoc1=O)C(=O)O",3.15130722762192,null,"CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1",3.30569924348573]
[null,null,"O=C(O)[C@@H]1[C@H]2CCC(=O)[C@H]2O[C@H]1C(=O)O",4.02197466326917,null,"O=C1CC(=O)C(Cl)C2=C1C(=O)NCCC/C=C/CC[C@@H](C(=O)NCc1ccccc1)C(=O)C2",4.42222118860921]
[null,null,"C[C@H](O)/C=C/OC(C(=O)O)C(=O)O",3.80321554820091,null,"Cc1nc(C)c(-c2ccnc(N/C=N\\O)n2)s1",3.07813004337901]
[null,null,"Cc1cc(/C=C/C(C)CC(N)=O)cc(C(=O)O)c1",2.91505215075742,null,"CCC(CC)C(=O)Nc1cc(C(=O)O)ccc1NC(C)=O",2.0163073566959]
[null,null,"COCCOC[C@H](O)[C@@H](O)C(=O)O/C=C/CCO",3.81021597020344,null,"CC(=O)Nc1nnc(S(N)(=O)=O)s1",2.46096056448846]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"Nc1ccc(Br)cc1C(=O)N1CCC[C@@H]1Cc1ccccc1Cl",2.57125089123047]
[null,null,"NCCC/C=C/C(=O)O",2.45180493030248,null,"Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4)cn3)c2)ccn1",2.19199754975624]
[null,null,"O=C(O)C(OCC1=CN=CC1)C(=O)O",3.56965143589456,null,"N=C(N)c1cc2ccccc2s1",2.10382300937163]
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[null,null,"O=C(O)CC(=O)O",2.05209145982724,null,"O=C1c2c(O)cccc2C(=O)c2c([N+](=O)[O-])ccc(O)c21",2.33178936942002]
[null,null,"O=C(O)C1CCCC1",1.63016637227296,null,"CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1",3.425280779872]
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[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"O=C(O)[C@]1(O)C=C(/C=C/COc2ccccc2)[C@@H](O)[C@H](O)C1",3.88634917115662]
[null,null,"CN(C)C(=O)CCC(C(=O)O)C(=O)O",2.31786959668114,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O",4.57574025045499]
[null,null,"C[C@H]1CNC(=O)[C@@H](OC2=CC(C(=O)O)C(=O)OC2=O)C1",4.51396039876861,null,"O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1",3.13534848835563]
[null,null,"CCCC(C(=O)O)C(=O)O",2.13984967436782,null,"CNC(=O)[C@@H](NC(=O)[C@@](O)(CCC[N@H+](Cc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C",4.80369619913154]
[null,null,"C/C=C(/CCC(=O)O)C(F)F",3.18550198464887,null,"CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1",3.8041973450676]
[null,null,"Cc1ccccc1OCC(=O)O",1.43468282014909,null,"O=C(O)Cc1csc2ccc(Cl)cc12",2.11965099989332]
[null,null,"NC(=O)/C=C/C/C=C(/C=C/C(=O)O)C/C=C/C(=O)O",3.43601274442949,null,"[NH3+]C(CCO)(CCO)CCO",4.088680972902]
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[null,null,"CC[C@@H](C)C(=O)O",2.51004158957013,null,"CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1",3.21624488972567]
[null,null,"CNC(=O)COCCO",2.17590300722555,null,"COC[C@H]1C[NH2+][C@H](C)C[N@@H+]1CC(=O)N1CC(C)(C)c2cnc(Cl)cc21",5.51606941814913]
[null,null,"O=C(O)C/C=C1\\CCCNC1",3.23726634126,null,"Cc1ncc(C[n+]2csc(CCO[P@](=O)(O)OP(=O)(O)O)c2C)c(N)n1",3.92226926367972]
[null,null,"O=C(O)/C=C/[C@@H]1CCCS1",3.95378067935311,null,"O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1",2.75145903682669]
[null,null,"OC1CC[C@@H]2CCCO[C@H]12",3.55397206023836,null,"N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.25768120885346]
[null,null,"O=C(O)C(=O)CCc1cccnc1",2.03894359616267,null,"CCC/C(=N/OCc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1C(=O)CC(C)(C)[C@H](C#N)C1=O",3.66126083492912]
[null,null,"O=C(O)CC(=O)O",2.05209145982724,null,"Cc1c2c(n3c1CCC[NH2+]C[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O",5.25641117972165]
[null,null,"O=P(O)(O)O[C@@H]1C=CC=COC1",4.25064183512439,null,"CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C",3.37898500146388]
[null,null,"CCO[C@H]1C(=O)O[C@@H](/C(O)=C(O)\\C=C\\O)O[C@@H]1C(F)F",4.95776489804292,null,"O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",4.39476160214438]
[null,null,"O=C(O)C(OC[C@H](O)CF)C(=O)O",3.45761554820091,null,"Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1",4.03040783957953]
[null,null,"O=C(O)CC(=O)/C(O)=C\\O",3.29034875129089,null,"CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1",4.05946946395547]
[null,null,"CCCCC(=O)Oc1cccoc1=O",2.26761668036669,null,"C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O",3.48404229971829]
[null,null,"O=C(C[C@H]1CCCC1O)OP(=O)(O)O",3.64147799867196,null,"O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1",1.52573573597734]
[null,null,"OCC(O)COC1=CC(O)=COC1",4.10928512862049,null,"O=C1NCCc2c(OCCCC[NH+]3CCCCC3)cccc21",3.59730134535243]
[null,null,"CC(C)C1=NC(=O)C(C(=O)O)=CC1",3.28024563236176,null,"Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12",3.17024342102132]
[null,null,"O=C(O)[C@@H]1CCCCO1",2.60936123199106,null,"C[C@H](Nc1ncnc2cc(F)c(F)cc12)C(c1ccccc1)c1ccccc1",2.74126788053928]
[null,null,"CC(O/C=C(\\O)C(O)CO)C(=O)O",4.11681043836192,null,"O=C(O)Cc1cccc(O)c1",1.65123110552799]
[null,null,"O=C(O)C1=CCCCC1",2.43352339184094,null,"CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1",3.19509794605075]
[null,null,"O=C(CO)O[C@H]1CCSC1",3.45344002001245,null,"O=C(O)c1ccc(-c2ccc(F)cc2)cc1",1.32456693688679]
[null,null,"CC(C)C1=C[C@@H](C(=O)O)C(=O)O1",3.86375430974655,null,"CCC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1",3.22662505450076]
[null,null,"O=C(O[C@@H](C(=O)O)c1ccccc1O)c1ccccc1",2.34860540477233,null,"CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1",2.83245261834177]
[null,null,"C/C(O)=C/O/C(=C/O)C(=O)O",3.87349264398953,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3)n2)cc1",1.85857191993135]
[null,null,"CCC(=O)O",1.64437803263801,null,"CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21",3.3959744202944]
[null,null,"CC(CO)CCCC(=O)NC(=O)O",2.82516001549832,null,"COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C",2.35594889503951]
[null,null,"COc1cccnc1OC1C=CC=CC1=O",3.29502044258876,null,"NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[C@H]([NH3+])Cc1ccccc1F",3.45709537850648]
[null,null,"O=C(O)C1CCCCC1",1.61484462261017,null,"CCCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O",4.02422986855384]
[null,null,"O=C(O)COC(=O)c1cnccc1F",2.16333402698768,null,"O=C(O)c1ccc(O)c(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)c1",2.43692471788198]
[null,null,"O=C(O)/C=C1/CCCC(=O)O1",3.21055725937415,null,"CC(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)NC(C)(C)C)C1",3.86539998599589]
[null,null,"O=c1occc(OC[C@@H](O)CO)c1O",3.20846867685441,null,"CN(CCO)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1",2.17922445608785]
[null,null,"NCCNC(=O)C[C@H](O)C(C(=O)O)C(=O)O",3.05680426671797,null,"O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)OCc1ccccc1",3.2723386200206]
[null,null,"C=C(C)[C@H]1O[C@@H](CO)[C@H](C(=O)O)O1",4.31368752080682,null,"CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccccc12)C(=O)O",2.5924058049793]
[null,null,"CC(C)CCOC(=O)CC(=O)O",2.08293659862868,null,"COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1",2.33253470649318]
[null,null,"O=C(O)c1ccc(/C(=C/N=C\\F)C(F)F)o1",3.82074740200307,null,"CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1",2.75895788728981]
[null,null,"CCCC(=O)CO/C(=C/O)C(=O)O",3.07293205770113,null,"CCOc1ccc2cc(-c3nn(CC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1",3.35463293437162]
[null,null,"C[C@@H](F)C(=O)COC(C(=O)O)C(=O)O",3.62652299727083,null,"O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NO[C@H]1CC[NH2+]C1",5.9253201936587]
[null,null,"O=C1NC=CC/C1=C\\O[C@@H](CCc1ccc(F)cc1)C(=O)O",3.52571253232447,null,"[NH3+][C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F",3.15234225663869]
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[null,null,"c1ccccc1",1,null,"Cc1ccc(CCC(=O)O)cc1",1.34154016280643]
[null,null,"O=C(O)/C=C(\\O)CC(=O)/C=C\\O",3.50858126364108,null,"NS(=O)(=O)c1cc2ccccc2s1",2.05134359616267]
[null,null,"O=C(O)/C=C(O)/C=C(\\O)c1ccccc1",2.45915150529547,null,"COc1cc(C(=O)N2CCC([NH+]3CC[NH+](C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C",4.03482921789182]
[null,null,"CC(C)=COc1ccccc1",2.09863011297216,null,"C[NH+](C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O",3.3351434516925]
[null,null,"O=C(O)C1=CCCC=C1",3.01284646876401,null,"CCCc1ccc(S(N)(=O)=O)cc1",1.56695315660223]
[null,null,"C=C/C=C/C=C\\C[C@H](OCCC(=O)O)C(=O)O",3.59837232834519,null,"O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1",2.91806208438704]
[null,null,"CNc1ccccc1OC1=CCCOC1=O",2.65257456230485,null,"CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1",3.7012979564676]
[null,null,"O=C(O)c1cc(O)c(O)cc1O",2.07023833560138,null,"CC[n+]1c(CC(C)=O)sc2ccc(O)cc21",3.15524358024343]
[null,null,"C=COCC(=O)O",2.85477743267792,null,"CCOc1c(Br)cc(Br)cc1C[NH2+]CCC/N=C1\\CC(=O)c2ccccc2N1",3.75088119850881]
[null,null,"O=C(O)C(/C=C(\\O)[C@H]1CCOC1)C(=O)O",3.7536154204925,null,"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",5.07440111134063]
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[null,null,"O=C(O)C(O[C@H]1CC[C@@H](O)C(O)C1O)C(=O)O",4.03792120322889,null,"CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.69965475743911]
[null,null,"O=C(O)CC[C@@H](OC(=O)CCCCCO)C(=O)O",2.67006753537281,null,"Cc1ccc(NC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c(C)c1",3.68589166629042]
[null,null,"NCCCC(=O)O",1.84747743267792,null,"CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@H]2c1ccc(Cl)cc1",3.40520014383048]
[null,null,"CC/C(O)=C/OC(C(=O)O)C(=O)O",3.36891667308574,null,"N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3C=COCC3)cc12",4.8524514305447]
[null,null,"O=C(O)CCC(=O)O",1.60803140723799,null,"N=C(N):NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1",2.68974477204236]
[null,null,"C/C=C(\\CO)C(=O)O",3.02088602262261,null,"CCc1cc2c(n1Cc1ccccc1)CCCC2=O",2.24632558688116]
[null,null,"O=C(O)c1cc(O)ccn1",2.26577193077807,null,"O[C@@H](CNc1cc(-c2ccc3c(c2)OCCO3)ncn1)c1ccccc1",2.69785963331009]
[null,null,"O=C(O)/C=C/c1ccncc1O",2.45671358937986,null,"O=c1cc(S)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.24347068414538]
[null,null,"O/C=C\\O[C@H]1CC=CCC1",4.24732203971688,null,"Cc1occ(O)c(=O)c1C(=O)O",2.83156240508029]
[null,null,"O=C(O)C(OC(=O)[C@H]1CC=CCC1)C(=O)O",3.27527301317287,null,"O=C(NO)C1CCCCC1",1.93539024579639]
[null,null,"CCCCCP(O)OCCC",3.54818186875504,null,"Cc1cc(C)c2c(-n3cccc3)nn(CC(=O)NCCC[NH+]3CCOCC3)c2n1",3.71705118525748]
[null,null,"CCOP=O",4.30144140003984,null,"Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1",2.88111291308229]
[null,null,"CCCCCCOC(=O)CCCC",1.67528205770113,null,"CN1N=C(C(=O)O)[C@@H]2[C@@H](C(=O)O)[NH2+]C[C@@H]21",5.34739772218109]
[null,null,"C/C=C(\\C)CCP(O)OCC",4.31367476000173,null,"COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1",2.58987395998276]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2",3.37002875642068]
[null,null,"CC1CCCC1",1.57268348946263,null,"CCC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2)cs1",2.34610201073607]
[null,null,"CCCC[C@H](C)O[C@@H](C)c1ccc(C)o1",3.27596217318123,null,"OCc1ccc(-n2cccc2)cc1",1.84679319130437]
[null,null,"C=C/C=C(\\O)[C@@H](O)CC(=O)[C@@H](C)/C=C/C=C/N",4.82017908837547,null,"Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O",4.30184175403623]
[null,null,"O=P(O)(O)Oc1ccccc1",1.87955879783569,null,"Cc1cc(/N=N/c2cc(S(=O)(=O)O)c(C)cc2C)c(N)cc1O",2.82641139970775]
[null,null,"CCC1CCCC1",1.65934897113946,null,"Cc1cc(=N)c2ccccc2n1CCCCCCCCCCN1c2ccccc2C(N)=CC1C",3.35562592158413]
[null,null,"O=C(CCc1ccncc1)OCCCCO",1.93487121782324,null,"COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O",2.7034564150683]
[null,null,"C[C@@H]1CC[C@H](OC(=O)CCCCCCC=O)C1",3.03949120376008,null,"CCC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1",2.95093466333924]
[null,null,"c1cc(C[C@@H]2CO2)ccn1",2.57158888321821,null,"CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1",2.40441982105075]
[null,null,"C[C@]12C[C@H]1N2c1cnc[nH]c1=O",4.2889952556941,null,"OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O",3.43903296738705]
[null,null,"CCCC/C=C(\\C)CC/C=C\\CCCC(C)=O",2.54282337398458,null,"Cc1ncccc1N[C@@H](C)c1cnc2ccsc2c1",2.88241159486345]
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[null,null,"O=C(O)CCO[C@@H]1C[C@@H]2N=CN[C@@H]2C1",4.44647441983854,null,"CC(C)n1ccc2ncnc(N[C@H]3CC[C@H]([NH+](C)C)CC3)c21",3.6960948212066]
[null,null,"C[C@@H](/C=C/CCCCCCCCNCCN)OC(=O)CCCC(F)(F)F",3.19564986807532,null,"CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@@H]1c1ccccc1SC",3.19911492517768]
[null,null,"CCCCC[C@H](C)Oc1ccncc1",2.40393134891919,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=S)NCCN([C@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1",4.26724980789209]
[null,null,"O=C(O)CCc1cccc(O)c1",1.6402772257435,null,"Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C",2.4618410279252]
[null,null,"CCCCCP(O)OCC",3.63395705297948,null,"Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21",2.61365678936967]
[null,null,"C[C@H]1O[P@](=O)(O)O[C@@H]1CO",4.70476189904677,null,"COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1",2.7184970930344]
[null,null,"O=[P@@]1(O)OC[C@@H](CO)O1",4.4762747445297,null,"O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO",2.78788497607677]
[null,null,"OP(CCc1ccccc1)Oc1ccncc1",2.98045580660606,null,"CCc1ccc([C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)cc1",3.32746154297736]
[null,null,"C[C@H](O)C(=O)O",2.32567385589191,null,"C[NH+](C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1",3.67127980799186]
[null,null,"C=NCC(C)CCCC/C=C(C)/C=C/CC",3.78985119661734,null,"Nc1ncc2c(n1)-c1ccccc1[C@H](c1ccccc1)C2",2.63416778316294]
[null,null,"CCC(=O)OP(=O)=O",3.75704448416107,null,"COc1cccc(-c2cccc([C@@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c1",2.98096234635125]
[null,null,"C[P@@](=O)(O)OC1=CCCCC1",3.72556033029351,null,"Cc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12",3.34425243283344]
[null,null,"CC1CCCC1",1.57268348946263,null,"CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1",3.45524913505958]
[null,null,"CCCCC/C=C/CCOCCCC",2.16572212415367,null,"CC(=O)c1ccc2c(c1)OCCO2",1.7684522240213]
[null,null,"C[C@H]1CCC[C@H]1O",2.95129269224927,null,"CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]([C@H](CO)CC(=O)C=C(C)C)[C@@H](O)C[C@]32C)[C@]1(C)C(=O)O",5.26701095545521]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"COc1ccc(-c2ccn(C[C@@H](O)C[NH+]3CCOCC3)n2)cc1OC1CCCC1",3.91849070737271]
[null,null,"C1=NN2CCO[C@H]2C1",4.54410370892658,null,"CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O",2.68586369759867]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"COc1ccc(-c2ccc[nH]c2=O)cc1C(C)(C)C",2.14059776009256]
[null,null,"CCC[P@@H](=O)O",5.0561290038209,null,"CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)O)Cc2cn(nn2)CCNC(=O)CC[C@@H](CO)NC1=O",5.52518330487491]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"COc1ccc(NC(=O)Nc2cccc(-c3ncn(C[C@@H]4CCCO4)c3-c3nc4c(N)ncnc4s3)c2)cc1",3.28084915461703]
[null,null,"CCCCP(O)OCCC",3.70814679656923,null,"O=C(CC(=O)C(=O)O)NCCCc1cccc(Oc2ccccc2)c1",2.0549467941398]
[null,null,"CCC/C=C(/CO)CC/C=N/c1ccccc1",2.84761948607917,null,"c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2",2.48419712166216]
[null,null,"O=NC(=O)/C=C/C/C(O)=C/O",4.00337434160226,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCC[NH+]2CCOCC2)cc1",3.40402117660034]
[null,null,"CCCCCCCCCCC/C=C/CCP(O)OCC",3.30511684201929,null,"COC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](C)O",5.09266733436829]
[null,null,"OP1CCCO1",5.6598897278028,null,"CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21",2.47095769086784]
[null,null,"O=P(=O)OC1CC=CCC1",4.23865045957289,null,"CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O",3.06003425939643]
[null,null,"C/C=C/CC[P@H](=O)OCCC",4.5149480226012,null,"CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@H](O)C[NH3+])C2)c1",4.01132803035108]
[null,null,"C/C=C/CC(=O)O",2.75934666344715,null,"O=C(Cn1ccc2cc(Br)ccc21)NO",2.23335619572699]
[null,null,"CCCCOP(O)CC",3.81601569352953,null,"O=C1C(=O)N(Cc2ccccc2)c2ccccc21",1.5997757810215]
[null,null,"CCC/C=C/C(O)=C\\CCCCC",2.88443975000882,null,"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@@H](C)NC(=O)CC)C(=O)NS(=O)(=O)C1CC1",4.38237973692226]
[null,null,"CCCP(O)OCC",4.20379162101449,null,"Cc1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(N)=O)cc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F",3.00720390370364]
[null,null,"CCCOP(=O)=O",3.44196974037023,null,"CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O",2.7685695110329]
[null,null,"N=CCCCC(=O)O",2.7481237149303,null,"CN1CC(=N)N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O",3.24598063730609]
[null,null,"CCCCCO[C@@H](C)CCCC",2.39382225470481,null,"O=C(Nc1ccccc1)c1cccnc1",1.35873556635636]
[null,null,"C/C=C(\\C)CCCC(O)CCCCC",2.86731766470866,null,"O=NC(=O)c1ccc(-c2cccc3ccccc23)cc1",1.83874789088215]
[null,null,"C[C@]12C[C@]13OCCN[C@H]23",5.49306858093037,null,"N=C1N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12",4.75444376295048]
[null,null,"CCOP(O)Cc1ccccc1",3.15428671377516,null,"O=C1Nc2ccc(S(=O)(=O)c3ccccc3)cc2C(=O)[N+]1=O",2.83555412641752]
[null,null,"CCCCCCOOP1O[C@@H]1CCCO",4.44085700279858,null,"O=C(O)c1ccccc1Nc1cc(Cl)c(OCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1",2.59355882856951]
[null,null,"CCCC/C=C/Oc1ccsc1",2.91765804492432,null,"Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1",2.00483081060729]
[null,null,"C[C@@H]1CCCC[C@H]1P(O)CCc1ccccc1",3.58275247250188,null,"Nc1cc(SCc2ccccc2)nc(N)n1",2.1649461342112]
[null,null,"NCCCC/C=C/C[C@H]1CCCO1",2.99195537153547,null,"CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)(O)C[C@@H](CCCCC[NH3+])C(=O)O",3.94065509451865]
[null,null,"CC/C=C/CCCC(O)CCCCCCC",2.70675923857538,null,"CC[C@H](C)[C@H]([NH2+][C@H](O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)O",5.19055041618374]
[null,null,"C[C@H](/C=C/N)/C=C/[C@H](O)CO",4.65212950065708,null,"O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1",2.88833920127751]
[null,null,"OC1=CCCCC1",2.88979435575484,null,"Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C",2.61212877536296]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"COc1cc(/C=C/C(=O)O)ccc1O",1.86906317678525]
[null,null,"C=C/C(C)=C/C[C@H](C)/C=C/CCCC",3.54046665256291,null,"COC(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1",2.29670607879224]
[null,null,"C/C(=C\\CC(N)=O)CCC(=O)O",2.59164875743761,null,"O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)N[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1",4.61577455662837]
[null,null,"C=CC/C=C/[C@H](O)CC(=O)O",3.48405141782666,null,"CCN1CCN(c2nc(O)c(Cc3ccc(Cl)c(Cl)c3)s2)CC1",2.52361906291466]
[null,null,"CCN(C)CCCCC(=O)C[C@]12CC(=O)NCC1O2",4.01886443989978,null,"O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21",2.87155176392406]
[null,null,"CCCCP1O[C@@H]1CCCCN",4.57791985979795,null,"CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\\CCCc2cccc(C)c21",2.95007943643537]
[null,null,"CCCP(O)OCC",4.20379162101449,null,"O=C1Cc2ccccc2C(=O)[N+]1=O",3.03185513462421]
[null,null,"C[C@H]1C[C@H]2O[P@TB19]12=O",6.11099491054903,null,"O=C(O)CC[C@H](N[P@](=O)(O)OCc1ccc(-c2ccccc2)cc1)C(=O)O",2.96962431452678]
[null,null,"O=P(=O)Oc1ccccc1",2.4210292567854,null,"CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1",3.06547465879229]
[null,null,"CCCCCCOC1=NCCC=C1",2.99549197672947,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C[C@H]1O",4.70482763738668]
[null,null,"CCCCCCO[P@H](=O)CCCC",3.59257359015895,null,"CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2ccccc2)cc1",2.44994761813279]
[null,null,"CCCCC(C)Cc1ccc(CCCCN)c(O)c1",2.63465041792718,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1",3.85214467039193]
[null,null,"CCCC(=O)O",1.74416131751693,null,"NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2F)cc1",1.79702104949444]
[null,null,"CCCCOP(O)Oc1ccoc1",3.70778606417142,null,"C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(O)CCl",5.18752896663548]
[null,null,"CC/C=C(/CCNC(C)=O)CC(=O)O",2.74167684348839,null,"CN1C(=O)CNc2ccccc21",2.20800309986937]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"CC[C@H]([NH3+])C(=O)N[C@]1(C[NH3+])C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1",4.31324085932855]
[null,null,"CCCCCC/C(O)=C(\\O)C(=O)OC[C@H]1CC[C@@H](C/C=C/N)C1",3.8561946833549,null,"CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21",2.53070070560663]
[null,null,"O=C(O)C[C@@H]1CCCO1",2.50002092429876,null,"O=S1(=O)NC(O)c2ccccc21",3.37555232463488]
[null,null,"CCCCCC(=O)OC1Cc2ccccc2C1C",2.91947471985714,null,"CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C",2.94209461469022]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1",3.38585575929089]
[null,null,"O=C(O)CC(=O)O",2.05209145982724,null,"Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1",3.40027132848825]
[null,null,"CCC[P@@H](=O)Oc1cccnc1",3.96948309386565,null,"O=C(CC1CCCC1)Nc1nc2cc(Cl)ccc2o1",2.18388950296507]
[null,null,"C/C=C/C/C=C/CC/C=C/CCCCCCC",2.67278212344181,null,"CC[NH+]1CC[NH+](C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1",3.667237843927]
[null,null,"CCOP(O)CCCCCCN",3.56274812883069,null,"CC(=S)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H]3N=C(C)S[C@H]3O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O",5.01873122208822]
[null,null,"C=CCCCCCC[C@H](C)CC",2.56355092603349,null,"Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1",3.61954570074465]
[null,null,"CCCCC(C)/C=C/COC1=CC(C(F)(F)F)=NC1",3.96576739905926,null,"CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1",4.07080443779094]
[null,null,"CCCCOP(O)CCC",3.73803910426153,null,"O=S(=O)(O)CCC[NH+]1CCOCC1",4.52961667308575]
[null,null,"N=CCCCC(=O)O",2.7481237149303,null,"OCc1cccc(OCc2ccccc2)c1",1.41240837714865]
[null,null,"CCCCCOCCOc1ccccc1",1.51520654537734,null,"Cn1nc(-c2cc(Br)c3c(c2)OCO3)cc1N",2.66789158184055]
[null,null,"C/C=C/CCCCC(=O)O",2.16013603334218,null,"O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl",2.12706320916861]
[null,null,"CCO[P@@H](C)=O",4.70814746535936,null,"[NH3+]CCCCC[C@@H](CS)C(=O)O",4.00696290155796]
[null,null,"O=C(O)[C@@H]1C=CCCC1",3.32448184737568,null,"Cc1ccccc1CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2",3.84792749429584]
[null,null,"CCCCCCP(O)OCC",3.48514494567812,null,"O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(O)c2c1",2.51816831678844]
[null,null,"CCCCO",1.87913134086824,null,"Nc1ncc2n1C[C@H](Cc1cccc3c1OCO3)CC2",3.45443581546333]
[null,null,"CCOP(=O)=O",3.80677670213231,null,"CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1",2.9673591766332]
[null,null,"CCC1CCCC1",1.65934897113946,null,"O=C1CNc2cc(Br)ccc2N1",2.51138862023136]
[null,null,"C[C@H](CC(=O)O)c1cccnc1",2.42046980715237,null,"Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12",2.58071318177135]
[null,null,"CCCC[C@H](C)CC=O",2.84983107814491,null,"Cc1cn([C@H]2C[C@H](O)[C@@H](C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O",4.70354587619669]
[null,null,"C=C/C=C/[C@@H]1O[C@@H]([C@H](O)C/C=C/CO)O[C@@H]1C=N",5.41855204738024,null,"O=c1cc(-c2ccccc2)oc2ccc(F)cc12",1.79619146149487]
[null,null,"CCN(C)CCN(C)/C=C/CC[C@H]1CCCC(CC(=O)N[C@@H](CCS)C(=O)NC)C1",4.09925700497542,null,"O=C(c1ccc(O)cc1O)c1ccc(O)cc1O",2.09261919365282]
[null,null,"CCC/C=C/Cc1ccccc1",1.90194771525399,null,"CNC(=O)c1cc(Cl)ccn1",1.95114802860492]
[null,null,"CCCCCCCC1=CCCCC1",2.08751950709384,null,"[NH3+]CCOC(=O)Cc1cccc2ccccc12",2.42825056928168]
[null,null,"C=CCn1cccc2c3c(c(=O)nc1-2)C(=O)N=C(CC(=O)O)C3",3.32312727297383,null,"[NH3+][C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O",3.55092887758634]
[null,null,"CCCC[C@@H](CCC/C(=C\\C=C\\c1ccccc1)C(=O)NC1CCCCC1)NC=O",3.28228267394932,null,"CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(N)=O",5.0498278345291]
[null,null,"CN(C)c1cccc(C(=O)NCCCCCNCCC(=O)Nc2ccc(O)cc2)c1",2.10418661192371,null,"C/C(=C\\C[NH2+]CC[NH2+][C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C/C=C/C(C)C",5.64903140531146]
[null,null,"C/C=C\\CC[C@H](CCCCCCCCCCC)[C@@H](CCO)O[C@@H](/C=C/CCC)CO",4.10398008407917,null,"C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1",3.50382539164437]
[null,null,"CCNC(=O)[C@H]1CC[C@H](NCc2ccccc2)[C@@H](O)C1",2.97601343520586,null,"CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1",3.78003288267192]
[null,null,"c1ccccc1",1,null,"O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12",2.2195226635233]
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[null,null,"CCNC[C@H](O)/C=C/C(O)C(=O)N1CCC[C@H](C)[C@H]1C(=O)NCCc1ccccc1",3.95506931346718,null,"O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1",3.32294104459821]
[null,null,"NC(=O)N[C@H]1CCC(CNC(=O)c2ccccc2CC(=O)N2CCCC2)C=C1O",3.51334969822499,null,"Oc1ccc2c(Cc3ccc(OCC[NH+]4CCCC4)cc3)c(-c3ccc(OCC[NH+]4CCCC4)nc3)sc2c1",4.24152539404249]
[null,null,"C=CCC[C@@H]1CCC[C@@H]2C/C(=C/c3ccc(/C=C/c4ccccc4C)cc3)CC[C@@H]12",3.64550062912236,null,"COc1cc(Nc2ncnc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OC)c1OC",2.50011904016489]
[null,null,"CC(=O)Nc1ccc(CCC2CCCNC2=O)cc1",2.53099047598233,null,"CC(C)Oc1c(NC(=O)c2csc3c(=O)[nH]cnc23)cccc1C(=O)N1CC[NH+](C)CC1",3.63935866547286]
[null,null,"C[C@H](CC1CCCCC1)NC(=O)CC(N)=O",2.69217532249146,null,"[NH3+][C@@H](CO)C(=O)O",4.65703434975113]
[null,null,"C=CC(CCCCCOCC(=O)O[C@@H]1CCC=C[C@@H]1NC[C@@H](C)C=C)CN(C)C=N",4.92892370907158,null,"Cc1ccccc1CCC(=O)N[C@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl)[C@@H](C)O",3.1731575402217]
[null,null,"NC(=O)NCCCc1cc(-c2ccccc2)c2ccccc2c1",1.85565596126315,null,"COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1",3.20152654662763]
[null,null,"O=C(O)CNC(=O)CNC(=O)C(=O)Nc1cnccn1",2.27517201916766,null,"[NH3+]C[C@H](c1ccccc1)c1ccc(Cl)cc1",2.68707194760548]
[null,null,"C[C@@H]1C=CCc2c1ccc1c2C[C@@H]([C@H](C)/C=C/CN)OC1NCCCC1CCCC1",4.68897043131485,null,"O=C(O/N=C\\c1ccc(O)cc1)C1CCCCC1",2.23970507096233]
[null,null,"NCC[C@@H]1CC[C@H]2c3c(cc4cc(C(=O)O)ccc4c3O)[C@H]3C[C@H]4N[C@H]4CC3[C@@H]2C1",4.61407465873419,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O",5.40688397595825]
[null,null,"C/C=C\\Cc1c(C)ccc2c(OC)c(C(=O)Nc3cc(O)cc(OC=O)c3)ccc12",2.8648597470239,null,"CC[NH+]1CCC(CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1",3.63743212073297]
[null,null,"CC[C@H](/C=C1\\C=C[C@H]2[C@@H](CC=O)CCC[C@@H]2C1CCCCCCNC)CCC(=N)N",4.85693648802052,null,"Cc1ccc(F)c(C(=O)/C=C(\\O)C(=O)O)c1Cl",2.65274000841398]
[null,null,"CC(C)C1CCCc2c(C(=O)O)cc(CCC(O)C(N)=O)cc21",3.50230890481892,null,"O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1",2.30053565553129]
[null,null,"CC/C=C/C[C@@H](CCCCCC[C@H]1C=C[C@H](C)[C@@H]2C1=C[C@@H](C)C[C@H]2C)NCCCC",4.67671783474888,null,"CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O",2.42642137134231]
[null,null,"O=C(O)c1cc2c(O)cc3c4c2c2c(cccc12)C[S@]4(O)CCCC3",3.7312602659259,null,"CCCCCc1cc2c(o1)NC(=O)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2",4.30196775922562]
[null,null,"CNC(=O)c1ccc(C2=NC[C@@H]3[C@@H]([C@@H](C)CN)CC=C4[C@H](CCN)CC[C@@H]2[C@@H]43)cc1",4.67155566280318,null,"Nc1ccccc1SCCCCP(=O)(O)O",2.48776455926441]
[null,null,"C/C=C(\\CC)[C@@H](C)c1ccc(-c2ccc(C(C)C3=CCC(=O)NC3=O)c(O)c2)cc1",3.87011792018135,null,"O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl",2.13031358186082]
[null,null,"Cc1cccc(C(=O)O)c1-c1ccccc1",1.52996385996371,null,"COC(=O)c1cncc(-c2cc3c(=O)[nH]ccc3o2)c1",2.56750769822544]
[null,null,"C[C@H](/C=C/[C@@H]1C=CCCC1)CCCC/C=C/c1ccccc1",3.57547728384001,null,"[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",4.96884126906396]
[null,null,"c1cc2sccc2cn1",2.33702287902042,null,"O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F",2.05571464525438]
[null,null,"Cc1cc2nccc3c2c2c4c(ccc12)NC(=O)C=4CC=3",3.30020024086092,null,"CSC[S@](C)=O",4.5986890038209]
[null,null,"Cc1cc2c3c4c(cc(C(=O)O)c3c1)CCC[C@@H]4CC2",3.00699700396261,null,"OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccsc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O",5.31027020089502]
[null,null,"O=C(O)CCc1c(C/C=C/C[C@@H]2CC=CCC2)cc(-c2ccccc2)cc1C(=O)O",3.20652844533912,null,"C[NH2+][C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1",4.40225837013468]
[null,null,"C=C/C(O)=C\\Cc1ccc(O)cc1Cc1ccc(/C=N/CC)cc1",3.00475339222531,null,"Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1",2.44379566540268]
[null,null,"C[C@H](CC(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1",2.463161377435,null,"O=C(O)c1cccc(CP(=O)(O)O)n1",2.56569597030752]
[null,null,"O=C(O)[C@H]1CNC(=O)[C@H]2Cc3ccccc3CCO[C@H]12",3.61652193723015,null,"C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)[NH2+]C4",5.96929716581888]
[null,null,"OC(CCc1cccc(-c2ccccc2)c1)c1ccncc1",2.27521838076883,null,"CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2",4.23759674382812]
[null,null,"COc1ccc2c(c1)C1=CN(CC(=O)O)C=C(C(=O)O)C=C1CC2",3.14053337804283,null,"N=C(N)c1cccc(OC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CC[NH3+])CC2)c1",3.30166441114345]
[null,null,"Cc1ccc(C2c3cc(C(=O)O)ccc3[C@@H]3C=CC[C@@H]4[C@H]3[C@@H]2CC[C@@H]4C(C)C)cc1",4.10247711076698,null,"O=c1o[nH]c2[n+]1-c1cc(Br)ccc1OC2",3.83691630306152]
[null,null,"C=CC(/C=C/C(CC)c1cccc2ccc(C(=O)O)cc12)C(=O)O",3.65183845737808,null,"CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCC[NH2+]C)C2)c1",3.90315662583008]
[null,null,"CCC/C=C/C=C/[C@@H]1C(=O)NC(=O)C(C)=C1c1ccc(C(F)F)cc1",3.58197905625988,null,"O/N=C(\\Nc1cccc(Br)c1)c1ccc(F)c(C(F)(F)F)c1",2.46062104949444]
[null,null,"CC1=c2ccccc2=CC(c2ccccc2)=C(C(=O)O)C1",2.6617128512014,null,"Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12",2.65008881275156]
[null,null,"CC1=CCCc2c1ccc(/C(O)=C/C1CCOCC1)c2C(=O)O",3.21455492090282,null,"CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O",3.74060795248054]
[null,null,"O=C(O)CCC[C@@H]1CC[C@@H](c2cccc3ccccc23)CC[C@H](C(=O)O)C1",3.0534619738066,null,"O=C(O)c1cccc(-c2cc(O)c(O)c(C(=O)O)n2)c1",2.27847220564784]
[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"Cc1cccc(-c2nc(C(=O)O)c(-c3cccc(Cl)c3)n2-c2cc(Cl)ccc2C)c1",2.30295150526566]
[null,null,"CC/C=C/C1=CC=CN=CC1C(=O)O",4.22190081637481,null,"CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1",2.32870524133143]
[null,null,"C[C@]12CC(=O)Cc3cc4c(ccc5ccccc54)c(c31)CC[C@@H]2Cc1ccccc1",3.4284557350773,null,"Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C",2.49233627647033]
[null,null,"O=C(NCc1ccccc1)c1ccccc1",1.14185747698499,null,"OC[C@H]1OCC[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O",4.23936725698378]
[null,null,"CC(=O)Nc1ccc([C@@H]2C=Cc3scc4cccc2c34)cc1O",3.41208759913794,null,"N=c1[nH]c2ccccc2[nH]1",2.63846724465959]
[null,null,"O=C(O)c1ccc2c3c(cccc13)C(=O)NC2",2.29049158184055,null,"N#Cc1ccc(OCCC[NH+]2CCC([C@@]([NH3+])(c3ccccc3)C3CCCC3)CC2)cc1",4.12873712109825]
[null,null,"O=C(O)c1cncc(-c2ccncc2)c1",1.91258106155883,null,"[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](COS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21",5.03264386592551]
[null,null,"C/C=C(\\C)c1ccc(CN2CCC(C)CC2)cc1C(=O)OCc1ccc(CC)nc1",2.55927059382416,null,"CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1",3.85031118702927]
[null,null,"O=C(Cc1ccsc1C(=O)O)c1ccccc1C/C=C/C=C/C1=NNCC1",3.3054738908321,null,"CC(C)[C@@H]1CN(c2ccc(CO)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1",3.51301654501237]
[null,null,"Nc1cc(-c2cncc(C(=O)O)c2)ccn1",2.1447115522714,null,"C[C@H](/N=C/c1cc(C(=N)N)ccc1O)C(=O)O",3.26288349891376]
[null,null,"c1ccc([C@H]2CCc3cccc4c3[C@@H]2CCC4)cc1",2.84821521524162,null,"CN([C@@H]1C(=N)N(Cc2ccccc2)C(=O)NC1=O)S(=O)(=O)c1ccc(F)cc1",3.03071281338422]
[null,null,"Cc1ccc(C2CCc3cccc4c(O)c(C(=O)O)cc2c34)cn1",3.02390872558811,null,"CC(C)c1c(OC#CC2CC2)c2cc(F)ccc2[nH]c1=O",3.04778340823057]
[null,null,"C=C[C@H]1C[C@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21",2.97698856079579,null,"Cc1ccc(/C(O)=C/C(=O)C(=O)O)cc1",2.09885465726545]
[null,null,"C/C=C\\C#CCC/C=C/c1cc(C(=O)O)c(C(=O)O)cc1C[C@H](CC(=O)O)C(=O)O",3.66398565066609,null,"CC1=N[C@H](c2cn(S(=O)(=O)c3ccccc3Cl)c3ccc(C)cc23)CN1",3.35028155932927]
[null,null,"C=CCCN(Cc1cccc(C(=O)O)c1)c1ccccc1O",2.30236554080958,null,"[NH3+]CCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21",3.75646892297768]
[null,null,"O=C(O)c1ccc(/C=C/CCNc2ccccc2)c2nncn12",2.68973380282458,null,"Nc1cccc([C@@H](OCC[NH+]2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1",4.24812238804498]
[null,null,"O=C(O)c1ccc(-c2ccccc2-c2ccccc2)cc1",1.42776896721653,null,"O=c1[nH]c(C[N@H+]2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12",4.6189417977876]
[null,null,"COc1cccc(Cc2cc3c4c5c2CCCC5=CCC2C(C(=O)O)=C(C)CC342)c1",4.3809483937345,null,"COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCC[N@H+](C)CCO",3.94164929421644]
[null,null,"CCc1ccc(CCCCO)c2ccccc12",1.88333377179346,null,"CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1",2.21886724715879]
[null,null,"CC[C@]12CC(=O)OC(c3ccccc3)[C@@]1(C)Cc1c(c(C)c(C)c3ccccc13)C2",3.86930243702034,null,"O=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.48104956487624]
[null,null,"Cc1c(-c2ccccc2)csc1C(=O)O",2.06342103089182,null,"C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CC[NH+]4CCCC4)CC3)c21",4.36094789709826]
[null,null,"O=C(O)C1=CC2=CC=CC3=CC(O)=C4C=NC(=O)C1=C4[C@@H]23",4.38044890777916,null,"CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C",4.30595226028328]
[null,null,"COC1=CC2C=C(C(=O)O)C=c3ccccc3=C2C=C1",3.84173060720148,null,"[NH3+]C(CO)(CO)CO",4.62212448416107]
[null,null,"O=C(O)c1ccc(-c2ccccc2)cc1CCCc1ccccc1",1.70423390289111,null,"C=C1C(O)=C(O)C[C@H](O)C1O",4.37051987579918]
[null,null,"C/C=C/C=C/C=C/C=C/C/C=C/C1=C(O)CCc2sc(-c3ccccc3)cc21",3.39737508687654,null,"C=CC1=C[C@@H]2[C@@H]3O[C@]4(C[C@H]5CCC[C@@]6(CC[C@@]7(O[C@@H](CC[C@@]7(C)O)CC(=C)CCCC7=NC[C@H](C)[C@@H](C)C[C@@]72CC1)O6)O5)C[C@@H](C)[C@@H](O)[C@H]3O4",8.03413894651247]
[null,null,"CC[C@]12CC=CC=C1[C@H]([C@@H](CCc1ccccc1)C(=O)O)C=CC2",4.05353928027689,null,"CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O",3.8734880360432]
[null,null,"O=C(O)C[C@H]1C[C@H](c2ccccc2)CC[C@@H]1C(=O)O",3.03954303891911,null,"NC(=O)c1nnc2ccccc2c1N",2.1493563253371]
[null,null,"CCc1cccc2c1=CC1=C(C)C=CC3=c4cccc5c4=C(CCCC5=O)C=2C13",4.13483777266036,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(=O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O",4.74470250887635]
[null,null,"CC[C@H](CCCCC(=O)O)Cc1ccccc1",2.18501099891376,null,"Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1",2.88818536684048]
[null,null,"C=C/C=C(\\C)[C@H](C=O)c1ccccc1",3.25926294655232,null,"O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2)c1F",1.94152948946366]
[null,null,"O=C1CC(c2cccc(C(=O)O[C@H](C(=O)O)c3ccccc3)c2)=CC=N1",3.01260283065328,null,"C=CC[N@@H+](C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1",4.14177541727061]
[null,null,"NC1=CC(C(=O)c2ccccc2)=c2c(N)nncc2=C2CSCC12",4.04231848360503,null,"C=C1[C@H](O)CC(=CC[C@H]2CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O",5.13685753739762]
[null,null,"O=C(O)CCC/C=C/CCCC(/C=C/Cc1ccccc1)c1ccccc1",2.90179806878464,null,"CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4",2.76640882453422]
[null,null,"O=C(O)C/C=N/C/C=C/c1ccccc1",2.757228646532,null,"C#Cc1cc(C#CCOc2ccccc2)cc(C[NH+]2CCC([NH+](CC)CC)CC2)c1O",4.42581779176143]
[null,null,"CC(=O)c1ccccc1-c1ccc(NC(=O)CC(N)=O)cc1",1.85343962452597,null,"O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12",2.73325962409046]
[null,null,"O=C(O)CNC(=O)c1cccc(/C=C/C(=O)Nc2cnsc2)c1",2.61144841202708,null,"CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O",2.81160842337648]
[null,null,"O=C(O)C1=C[C@@H](Cc2ccccc2)[C@H]2[C@H](CC[C@@H]2C(=O)O)C1",3.77909894631702,null,"CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(C[NH+]2CCCCC2)cc1)c1ccccc1",3.30649040256362]
[null,null,"FC(F)(F)c1ccc(/C=C/[C@H]2C=CCCC2)c(-c2ccccc2)c1",3.09100945350469,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1",4.16967598263343]
[null,null,"COc1ccc(-c2cccc3ccccc23)cc1",1.36574634036056,null,"COc1ccc(-c2ccccc2)cc1N1CC(=O)NS1(=O)=O",2.28545313386169]
[null,null,"O=C(O)c1ccc2c(c1)CCC(O)C(O)=C2",3.09702742039356,null,"O=C1C=CC(c2oc3cc(O)c(O)c(O)c3c(=O)c2O)=CC1O",3.7847021491041]
[null,null,"O=C1OC(=O)[C@@H]2CCc3cccc4c(C(=O)O)cc1c2c34",3.19123326240759,null,"Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1",3.55265520300709]
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[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCCC3)n2)CC1",2.79005114692373]
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[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"CCC[C@@H](C)C1(CC)C(=O)NC(=S)NC1=O",3.56398011769626]
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[null,null,"O=C(O)CNC(=O)c1cccc(C(=O)O)c1",1.60396529109072,null,"Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])nc3c2C(=O)NC3)c1",3.86885030369088]
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[null,null,"O=C1Cc2c(nc(C(=O)O)c3ccccc23)[C@H](C(=O)O)O1",3.33360955607301,null,"O=C(CO)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.82484471214326]
[null,null,"O=C(O)c1c(CO)cccc1-c1ccccc1",1.75879638953286,null,"Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12",2.26568710896108]
[null,null,"C/C=C/Cc1c(-c2ccccc2)ccc2ccccc12",2.00622270543055,null,"CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)NC(C)(C)C)c3)cc12",2.32095776780614]
[null,null,"O=C(O)c1cccc(C[C@H](Cc2ccccc2)C(=O)c2ccccc2C(=O)O)c1",2.4926047654237,null,"Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)c(F)c(N3CCC[C@@H](C(=O)O)C3)c2F)c1",3.52145210085437]
[null,null,"Nc1n[nH]c(=O)cc1/C=C\\c1ccccc1",2.4414538265189,null,"CC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1",2.29635177791598]
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[null,null,"CC(C)NC(=O)Cc1ccccc1C(=O)NC1=CC[C@@H](CCc2ccccc2)CC1",2.86235170115307,null,"C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(Cl)cc2)cn3Cc2ccc(S(C)(=O)=O)cc2)CC1",3.22610822725943]
[null,null,"CNC(=O)CCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H]1CCC[C@H]1Cc1ccccc1",3.24043731743405,null,"C[NH+](C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1",3.68187752445312]
[null,null,"O=C(NCCCC(c1ccccc1)c1ccccc1)[C@@H]1CCNC(=S)S1",3.04070604216439,null,"CCn1cnc2c(Nc3ccc([P@](=O)(O)CP(=O)(O)O)cc3)nc([C@H]3CC[C@H]([NH3+])CC3)nc21",4.03892772835761]
[null,null,"Cc1cccc(CNC(=O)C(=O)NC[C@H]2CCC(=O)C2)c1C",2.76283979506702,null,"Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",3.89144654621434]
[null,null,"CCNCc1ccc([C@H](C/C=C/CC(N)=O)NC(=O)CCCc2ccccc2)cc1",2.8686178907774,null,"NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cccs2)s1",2.43941639914582]
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[null,null,"C/C=C\\C(C)/C=C/CC[C@@H](CCc1ccccc1)NC(=O)C(=O)N[C@@H](CC)C(N)=O",3.82571205594854,null,"[NH3+]Cc1cccc(-n2cccc2)c1",2.84407699697239]
[null,null,"C[C@H](CCN)C/N=C/C(=O)NCCCC(=O)Nc1ccccc1",2.95078674921863,null,"CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2",4.63159733548789]
[null,null,"O=C(CCc1ccc[nH]c1=O)N[C@H]1C=CNC(c2ccccc2)=C1",3.40971213864564,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O",4.62952026688441]
[null,null,"CCCCCNC(=O)C(=O)NCc1cnccn1",2.12593578798286,null,"COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1",2.72842087217032]
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[null,null,"O=C(O)CNC1=CCNC(=O)[C@@H](NC(=O)C(=O)NCc2ccccc2)C1",3.22310937808586,null,"CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C",3.3060512267678]
[null,null,"CC(C)[C@H](CCC(N)=O)OC(=O)NC(=O)C(=O)NC[C@@H](O)CCc1ccccc1",3.28073232581661,null,"CC[NH+]1CC(n2nccc2-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)C1",3.73688151065603]
[null,null,"CC[C@@H](C(=O)NC(CN)C/C=C/c1cccc(C)c1)c1ccccc1",3.07745228008967,null,"Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C",2.22811736048522]
[null,null,"O=C(NC[C@H]1CCC2=CCCC=C2C1)C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F",4.03503434269555,null,"c1cc(OC[C@H]2CCCN2c2ccnc3ncnn23)c2ccncc2c1",3.14159942428834]
[null,null,"CC/C=C/CC(=O)/N=C/C(=O)NC[C@H](C)CCC=C(C)C",3.79182037556205,null,"Cc1cc2c(cc1N)n(C)c(=O)n2C",2.31033921355076]
[null,null,"CC[C@@H](CCC(=O)[C@H](C)CC)NC(=O)C(=O)Nc1cccc2c1C=CC(C)[C@H]2CC",4.10871880422033,null,"CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1",4.36153106560026]
[null,null,"CCCCCNC(=O)[C@@H](NC(=O)[C@H](C)c1ccccc1)C(=O)NCc1ccccc1",2.8661487112188,null,"C[C@@](O)(C(=O)O)c1ccccc1",2.36398261309642]
[null,null,"C=C(/C=C\\C)CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)C[C@H](c2ccccc2)N1",3.51032027809242,null,"COc1ccc(-c2cc(C(=O)N[C@@H](CO)Cc3cccc(C#N)c3)co2)cc1OC",2.88755067831818]
[null,null,"NC[C@H]1CC(=O)C(=O)N(CC(=O)N[C@H](/C=C/c2ccccc2)Cc2ccccc2)C1",3.3172066823858,null,"Cc1c(N2CC[C@H](O)[C@@H]2C)ccc(C#N)c1Cl",3.45000771713801]
[null,null,"C=CCCCC[C@H](NC(=O)CCCC(N)=O)[C@@H](NC(=O)C/C=C\\C)c1ccccc1",3.49034631949288,null,"CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2C[NH3+])n1",3.41775320235224]
[null,null,"CCCCCCCCCC1=C(C)C[C@H](NC(=O)[C@H](Cc2cccnc2)NC)C(O)C1",3.7442358306855,null,"NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1",2.04596200540741]
[null,null,"N=C[C@H](NC(=O)C(=O)N[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccccc1",3.40010611486992,null,"O=C(O)c1ccccc1O",1.42511039231654]
[null,null,"C[C@H](NC(=O)C(=O)N[C@H](CCCc1ccccc1)C1=CCCCC1)c1ccccc1",3.0950466984243,null,"C[C@H](/N=C/c1ccc(C(=N)N)cc1O)C(=O)O",3.28235426814453]
[null,null,"CC(=O)N[C@@H](Cc1cncnc1)C(=O)N[C@@H](CCCCc1ccccc1)C(=O)O",2.89377483893794,null,"Cc1cn([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O",4.28938258025218]
[null,null,"CCCCCC[C@@H](NC(=O)[C@H](CCCC)NC(=O)c1ccccc1)c1cccnc1",2.80468163766309,null,"COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)CC3)cc1N",2.61042565414571]
[null,null,"C/C=C(/C=C/c1ccccc1CNC(=O)C(=O)N[C@@H](CCC)C1=CCCCC1)CC",3.48580714890641,null,"O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1",2.81310166651577]
[null,null,"O=C(NCCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)c1ccc(O)cc1",2.39681249793509,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C",3.46692143472847]
[null,null,"C[C@@H]1NC(=O)Nc2c(N[C@@H]3CCSNC3)cccc21",4.14991417733216,null,"O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H](CO)n1cc(-c2ccccc2)nn1",4.03989314890698]
[null,null,"COc1cncc([C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]2CC[C@H](C)CC2)c1",2.70175563675236,null,"NC(=O)c1ccc(NC2CCCCC2)nc1",1.98436519775635]
[null,null,"CN(c1cccnc1)c1cc(-c2ccccc2)ccn1",2.07257159721673,null,"CC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO",4.86015760869803]
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[null,null,"C/C=C/C(=O)C(=O)N[C@@H](C)c1cccc(CNC)c1",2.89618662982849,null,"N=c1ccn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1",4.87284941480375]
[null,null,"CC(=O)N/C=C/CC[C@H]1NC(=O)C=C(C)O1",4.17873930850545,null,"O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12",1.73329264492682]
[null,null,"O=C(O)CCC[C@H](/C=C/c1ccccc1)Nc1ccccc1O",2.77611487186522,null,"C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1",2.79840865178124]
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[null,null,"O=C(O)CC[C@@H](CO)N[C@H]1CC(C(=O)O)CN(c2ccccn2)C1",3.43440082872196,null,"CC(C)c1ccc(CCC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",3.47876699462639]
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[null,null,"O=C(O)CCNC[C@@H]1C[C@H](O)COC1=O",3.55003496867842,null,"COc1cccc(CO)c1OP(=O)(O)O",2.37845004188083]
[null,null,"CCCCCCCNC(=O)[C@@H]1CN[C@@H]2CC[C@H](C(=O)O)N[C@H]2C1",3.74315315175861,null,"CCCCCCCCCCCCOc1cccc(O)c1C(=O)O",2.00844415167205]
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[null,null,"O=C(O)CCCCC(=O)NCC(=O)O",1.77905480606635,null,"O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1",2.04174600720471]
[null,null,"CCN(C[C@@H]1CC=C(C=O)[C@@]2(C=O)O[C@@H]12)C(=O)O",4.78685296500488,null,"Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1",3.59641371315589]
[null,null,"O=C(O)[C@H]1CNCC[C@@H](Nc2ccc[nH]c2=O)C1",3.33261951623723,null,"CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O",4.48236824051601]
[null,null,"C/C=C/C=C/CCC[C@@H](C)C(=O)/N=C/CC(=O)O",3.89494958011378,null,"C#C[C@H]1CC[C@@H](C=N)N1C(=O)[C@@H]([NH3+])C1CCCC1",5.02357110629217]
[null,null,"O=C(O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O",3.73513984651028,null,"CC(C)([NH3+])[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO",4.40179010783474]
[null,null,"C/C(=N/[C@@H]1CC[C@@](COCCO)(C(N)=O)C1)C(=O)O",4.19071457223138,null,"C[NH2+][C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2",4.54555238174493]
[null,null,"Cc1ccc(N(C)[C@H]2CN[C@H](CO)[C@@H](O)C2)cc1",3.63247295244601,null,"CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccsc2)cc1",2.84860548125583]
[null,null,"Cc1cccnc1O[C@@H](C)c1ccccc1",2.3382361616523,null,"Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O",2.39082260122245]
[null,null,"C[C@@H]1CC=C(O)[C@H](C)C1",4.09240166760662,null,"C[C@@H](C(=O)NCc1ccc(C(=N)N)nc1)N(C)C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)O",4.09595655662316]
[null,null,"OCC/C(=C/Cc1ccccc1)Cc1ccccc1",2.12551267978825,null,"[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O",3.22396391982928]
[null,null,"CC1CC(C(=O)O)CCC(=C\\c2ccccc2)/C=C\\1c1ccccc1",3.16997297348079,null,"O=C(O)C[NH+](CC(=O)O)[C@H](Cc1ccc(N/C(S)=N/C(CO)(CO)CO)cc1)C[N@H+](CC(=O)O)[C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O",6.20111536074388]
[null,null,"CCc1ccc(O)c(C)c1",1.66916167436782,null,"C[NH+]1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(O)cc5)cnc34)c2)CC1",3.31962098234031]
[null,null,"C/C=C/C[C@H](C)COP(=O)(O)O",3.5423940119798,null,"Cc1nc2ccccc2n1Cc1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C",2.40061609022202]
[null,null,"CCCCCC[C@H]1CCC[C@@H](C(=O)O)C1",2.66813837259158,null,"CCCCOc1cncc(-c2nnc3c(C)nc4ccc(C[NH+]5CCOCC5)cc4n23)c1",3.5916273725105]
[null,null,"CCCCCCCCCCCCCCC(=O)O",1.66411754337901,null,"O=c1cc(-c2cccc(O)c2)oc2ccccc12",1.89798465676114]
[null,null,"Oc1ccc(CC2CCCCC2)cc1",1.6713391222775,null,"CCCc1nc2ccccn2c1Nc1ccc(C(=O)NO)cc1",2.32911529744935]
[null,null,"O=C(O)C[C@@H](O)CC/C=C/C=C/c1ccccc1",2.76296284080267,null,"O=C1CC[C@@H](CO)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCCCN1",5.45912697368437]
[null,null,"CCCC[C@@H](C)COP(=O)(O)O",2.93910815590039,null,"O=C(Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O)c1ccccc1",1.80725203576409]
[null,null,"CCCCCCCC/C=C/[C@H](/C=C/C=C1CCCCC1)CC1=CCCC=C1",3.81340210968045,null,"O=C(NCCC[NH+]1CCOCC1)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])c1",4.70360866298617]
[null,null,"CC(=O)CC1=CC=CC2=C(C1)CC(C)(C)C2",3.61858623758609,null,"Cc1c2c(n3c1CCOc1cc(C(N)=O)ccc1-3)CC(C)(C)CC2=O",2.86271210574186]
[null,null,"CC1=C[C@H](CNC(N)=O)CC=C1",3.62630197498453,null,"Cn1cc(-c2cccc(C(=O)Nc3cn(C)nc3C(N)=O)n2)cn1",2.51427390617141]
[null,null,"CCCCCCCCC(=O)OCc1ccccc1",1.53086720113984,null,"Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12",2.68470856412512]
[null,null,"CCCCCCc1cccc(C(=O)O)c1",1.51288476715556,null,"Nc1nc2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2c(=O)[nH]1",2.8604195354988]
[null,null,"O=C(c1ccccc1)N1C[C@H]2CCC=C[C@H]2C1",2.9681483191447,null,"NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.7358378729075]
[null,null,"O=C(O)c1ccccc1O",1.42511039231654,null,"C[NH+](C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1",3.57186327278284]
[null,null,"O=C(O)[C@H]1C=CC(c2ccc(O)cc2)=C1",3.09241970620679,null,"CC(C)([NH3+])c1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1",3.66955070719289]
[null,null,"O=C(O)C(C(=O)O)[C@@H]1C=CC=C(O)C1",3.80491588114372,null,"CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1",3.06972512048163]
[null,null,"C/C=C/C1/C=C(/C)c2ccccc2C(=O)NC(=O)C1C",4.09905333088767,null,"N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](COCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1",2.84443390960105]
[null,null,"Oc1ccc(Oc2cccnc2)cc1",1.66726970389101,null,"O=C(NCc1ccccc1)C1=CCC[C@H]1C(=O)N1CCC[C@H]1[C@@H](O)CO",3.56993521550196]
[null,null,"C=C1C[C@H](O)[C@H]2CCCC[C@]2(/C=C/c2ccccc2)C1",3.88012167197816,null,"CC[NH2+][C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCCS(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1",3.96474590665024]
[null,null,"C[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)c2cccc(O)c21",3.35215360842473,null,"Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1",2.04330530513004]
[null,null,"O[C@H](/C=C/c1ccccc1)C1CCC(C/C=C\\c2ccccc2)CC1",2.81353289337458,null,"O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc(S)s1",2.80171061558202]
[null,null,"CC(C)C1=Cc2ccc(O)c(O)c2CC1",2.82280553906658,null,"CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1",2.60697289205526]
[null,null,"CCC/C=C/CCC[C@H](CCC(=O)O)C(=O)O",2.84224590694051,null,"O=CN1CCN(c2nc(-c3ccccc3)ns2)CC1",2.42682229517286]
[null,null,"O=C(O)C1/C=C\\CCCCC1",3.0283738786806,null,"CCC(=O)NCCn1cc(C[NH2+]Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1",3.27103731868968]
[null,null,"OC1C(c2ccccc2)CCC[C@@H]1O",2.89812134291547,null,"CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[N@@+](C)(CC(=O)Nc1ccc(C(C)C)cc1)Cc1ccccc1",3.59118468192384]
[null,null,"O=C1Cc2ccc(-c3ccccc3)cc2C=N1",2.31161181260978,null,"CCC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1",2.69758056719368]
[null,null,"C[C@H](Cc1ccccc1)c1cc(CO)cc(C(=O)O)c1",2.4080622729042,null,"NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1",2.39713193081318]
[null,null,"CCc1cc(O)c(O)c(C(=O)NC)c1",2.16118994120149,null,"Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1",2.70287249407868]
[null,null,"O=C1N=Cc2cccc3cc(O)c(O)c1c23",2.91388385996371,null,"OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)C(O)[C@@H]1O",5.43095975601254]
[null,null,"CC1=C(C)[C@H](C(C)c2ccccc2)C[C@@H](CC(N)=O)C1",3.65723214702036,null,"CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1",2.46531489564829]
[null,null,"OC1=CC2=C(CCC2)N=CC1O",4.41216906671633,null,"N=C(N)[C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccc(Br)cc4)c(=O)n32)CC1",3.66643141115189]
[null,null,"C/C=C/C1CCCc2c(O)cc(C(=O)O)cc21",3.23919387534583,null,"CC[C@H]([NH3+])C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[NH3+])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1",4.42053440637459]
[null,null,"CC/C=C/C[C@H]1CC=CCCC1CCC",3.64309313875564,null,"Cc1ccc(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C(C)C)cc1",2.1951813464534]
[null,null,"CC[C@]12C=Cc3ccccc3[C@@H]1C[C@@](C)(C(=O)O)CC2",3.92275435481257,null,"C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1",3.08610361846965]
[null,null,"COC(=O)[C@H]1C[C@H]2C[C@H](O)OC[C@H]2O1",4.39665917157751,null,"Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1",2.71807754473142]
[null,null,"O[C@@H]1CC[C@H]2c3ccccc3C[C@@H](c3ccccc3)[C@H]2C1",3.25004650484779,null,"CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3CC(C)C)s2)cc1",2.48493165344325]
[null,null,"CCC[C@H](COP(=O)(O)O)Cc1ccccc1",2.64405377714616,null,"CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O",4.1751799093373]
[null,null,"C[C@@H]1C(=O)C[C@H]2CCC(C)(C)[C@]3(/C=C/c4ccccc4)C=CC=C1C23",4.49233148053355,null,"O=C(O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)O",3.13810235888988]
[null,null,"CCCCCCN1CC[C@@H](CCN(C)CC)C[C@H]1C(=O)O",3.12932371317398,null,"CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C=O",2.70007433644783]
[null,null,"Cc1ccc(NC(N)=O)cc1",1.39356802860492,null,"COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCC[NH3+])c1",2.98307475796421]
[null,null,"CCCCO[C@@H]1[C@@H](O)[C@H](CO)O[C@H](C(O)O)[C@@H]1O",4.04701619575388,null,"OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O",4.07500479494264]
[null,null,"CCN1CC[C@@H](NC(=O)C[C@@H](C)O)CC1=O",3.14475286023745,null,"COc1cccc([C@@H](C)NC(=O)Nc2nc(-c3ccncc3)cs2)c1",2.51172546094215]
[null,null,"C[C@H]1CC[C@@H]2CCCC[C@H]2C1",2.93298484352056,null,"CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nccs1",3.71194420273094]
[null,null,"C[C@@H]1C[C@@H](C(=O)O)C[C@H]2C/C(=C\\Cc3ccccc3)CC[C@@H]21",3.73684226428937,null,"[NH3+]C1Cc2ccccc2C1",3.05827308020336]
[null,null,"O=C1C[C@H](c2ccccc2)CC[C@@H]1O",2.78406539991936,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O",4.91137616126049]
[null,null,"O=P(O)(O)OCc1ccc(O)cc1",2.09539755220662,null,"Clc1ccc2c(c1Cl)C[NH2+]CC2",3.88406373335353]
[null,null,"CC(=O)O[C@H]1[C@H](O)[C@@H](O)CO[C@H]1C",3.70139188270937,null,"CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1",2.40917477892255]
[null,null,"CC[C@@H](c1ccccc1)[C@H]1C=C(O)[C@@H]2[C@H]3C=CC=CC(C1)[C@H]32",4.58058650874495,null,"O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12",2.17214200540741]
[null,null,"CCC[C@@H]1CCC(O)C2=C1C(=O)O[C@@H](c1ccccc1)C2",3.73568514688627,null,"N=C(N)NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1",3.2949144890674]
[null,null,"Cc1ccc(O)c(C(=O)NCc2ccccc2)c1",1.50157470201001,null,"CCONC(=O)[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O",4.88361701987507]
[null,null,"C=CC(C(=O)O)c1ccccc1",2.65490197498454,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O",3.62807035306292]
[null,null,"O=C(O)CCCCCCCO",1.69865418245107,null,"Oc1ccc(O)cc1",1.52690553311212]
[null,null,"O=C(O)[C@H](O)Cn1ccc(-c2ccccc2)c1",2.74350715275991,null,"CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O",2.95326446682944]
[null,null,"CCc1ccccc1CC(=O)NC=O",2.23545455018917,null,"CC/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1",4.96917013671869]
[null,null,"Cc1ccc(CNC(=O)C(=O)O)cc1",1.62353807557068,null,"CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O",3.65950471572882]
[null,null,"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O",3.59544527781993,null,"CC(C)c1c(CC2CCCCC2)n(COCc2ccccc2)c(=O)n(O)c1=O",2.69662818731115]
[null,null,"CCCC[C@H](c1ccccc1)C(O)O",2.54058010631563,null,"C=C1NC(c2ccccc2)=C(c2ccc(C[NH+]3CCC(n4c(=O)[nH]c5ccc(NC(=O)CC)cc54)CC3)cc2)NC1=O",3.66325257646466]
[null,null,"CCC(=S)Cc1ccccc1",2.07204996408879,null,"C[C@@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O",3.45242143041336]
[null,null,"CCC(C(=O)O)c1ccccc1",2.02620267428523,null,"Oc1ccc2c(c1)OCO2",1.83888528179487]
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[null,null,"O=C(O)CCCCCC[C@H](CCC[C@H]1CC=CCC1)c1ccccc1",3.05453693554612,null,"CC(C)=CCC/C(C)=C/CC/C(C)=C\\CO[P@](=O)(O)OP(=O)(O)O",3.61929411666761]
[null,null,"O=C(O)C1=CC=CC=C2C=CC=CC21",3.86087211814995,null,"O=C(NCCC[NH2+]Cc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1",2.97901583566422]
[null,null,"CC1=CCCc2c1cccc2[C@H](C)/C=C/CCO",3.50475288605154,null,"CCc1oc2cc(S(=O)(=O)N(C)C)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1",2.66479892927804]
[null,null,"CC(O)[C@H]1CCc2ccc3c(c2C1)C=CCC3",3.74723918256699,null,"COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2C(=O)N(C)C3)n1",3.44745898586625]
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[null,null,"O=P(O)(O)OCC1CCCCC1",2.32818771525399,null,"COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1",3.48402935946335]
[null,null,"C[C@H]1CCc2cc(O)cc(O)c2O1",3.03464666708203,null,"CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(C(=O)O)c2)O[C@H](CO)[C@H](O)[C@@H]1O",3.50280264077633]
[null,null,"OC1=C(O)C[C@@H]2OCCC[C@H]2C1",3.97568139825949,null,"C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",5.52168637292904]
[null,null,"C[C@@H]1CC(c2ccccc2)=CC(c2ccccc2)C1=O",3.01509403136932,null,"C=CCc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1OCc1ccccc1",3.20426199053489]
[null,null,"C(=C/c1ccccc1)\\Cc1ccccc1",1.59126234957314,null,"O=[P@@]1(O)OC[C@H]2O[C@@H](n3cnc4cncnc43)[C@H](O)[C@@H]2O1",4.46375458250183]
[null,null,"CC(N)CC(c1ccccc1)c1ccccc1",2.19173480189649,null,"COC(=O)[C@H](Cc1ccccc1)O[P@@](=O)(O)[C@@H]1Cc2ccc3cccc(c3c2)CC(=O)N[C@@H](C(C)C)C(=O)N1",5.3351432620745]
[null,null,"C[C@@H](C(=O)O)[C@H](O)N1C=CC=CC1",4.20788720159868,null,"C[C@@H]1C[N@H+](CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)C[NH2+]1",4.9807986661665]
[null,null,"NC(=O)C[C@@H]1C[C@H](O)c2ccccc2O1",3.18919551544872,null,"CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N2CCS(=O)(=O)CC2)n1",2.66280894667403]
[null,null,"O[C@H]1CCC2=C(C=CCC2)C1",3.7663692726012,null,"N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1",3.30983681723368]
[null,null,"CC[C@@H]1CC[C@@H](O)[C@H](C(=O)O)C1",3.31191020324655,null,"[NH3+]C1CC[NH+](Cc2ccc(CNC(=O)c3csc4[nH]cnc(=O)c34)cc2)CC1",4.09268104893616]
[null,null,"O=C(O)CCC1=CCC=CC1",3.00639289212849,null,"CC[C@H](C)[C@H](NC(=O)[C@H](OCC1=CCC=CC1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)[C@@H](C)CC)C(=O)NC",4.83968023209898]
[null,null,"CCC(=O)CN1C(=O)[C@@H](C)C(C)[C@@H](C)[C@H]1c1ccccc1",3.68463366692171,null,"CCCCCCCCCCCCOS(=O)(=O)O",2.00668851310078]
[null,null,"O=C(O)C1=C2C=CC=NC[C@@H]2C=CC=C1",4.20569379258552,null,"[NH3+][C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F",3.26146738892176]
[null,null,"O=C(O)NC(c1ccccc1)c1ccccc1",1.64209986284526,null,"O=C(O)CCc1ccccc1",1.22691646532948]
[null,null,"CCc1cc(O)cc(C)c1O",2.14406028324683,null,"CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)O)C(=O)O",3.76480007109267]
[null,null,"O=P(O)(O)C/C=C/c1ccccc1",2.41752821154728,null,"O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(CO)cc2)nc2ccccc21",2.85496219720566]
[null,null,"Cc1ccc(Cc2ccccc2)c2cc(C(C)C)ccc12",1.83989977427832,null,"C[NH+](C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1",4.32454677150365]
[null,null,"CCCCC[C@H]1C[C@@H]2[C@@H]3[C@@H](CC[C@H]2O)CC[C@H](C)[C@H]3C1",4.1167302713074,null,"CN1C(=O)C2(CCN(c3nc(=O)c4c([nH]3)CCCC4)CC2)c2ccccc21",3.17391305642601]
[null,null,"O=C1OC[C@H]2[C@@H]3C(C=CC(O)[C@@H](O)[C@@H]13)C1=CC=CC[C@@H]12",5.07331002839242,null,"O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1",2.44517677543189]
[null,null,"CC[C@H](O)[C@]12CCC[C@H](c3ccccc3)O[C@H]1[C@@H](O)[C@H](CO)O2",4.27831386388114,null,"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1",2.00692371308092]
[null,null,"CCCCC1CC[C@H](C(=O)O)CC1c1ccccc1",2.95414482895297,null,"Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(O)c1cccc([N+](=O)[O-])c1",3.01195037582178]
[null,null,"CC[C@@H]1CCOC(CC(=O)O)C1",3.11383113087981,null,"C[C@@H](OP(=O)(O)O)C(=O)O",3.1840416683641]
[null,null,"O=C(O)CCO[P@](=O)(O)OCCCC/C=C/C=C\\[C@@H]1CC=CCC1",3.85408960916746,null,"CC(C)C(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O",3.79991089091866]
[null,null,"Oc1ccc(-c2ccccc2)cc1",1.22535594434081,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1",3.73352346957156]
[null,null,"Cc1cccc(CNC(=O)Nc2ccn(C)n2)c1",1.96178827667064,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)cc1",3.32495687701655]
[null,null,"C[C@@H]1C(=O)C(C(=O)O)CN2c3c1ccc1c3[C@H]1[C@@H]2C",4.55454794361107,null,"COc1nccnc1CC(C)C",2.41300170126797]
[null,null,"O=C(O)c1cc2ccccc2cc1O",1.63642733125426,null,"CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1",1.85230041077605]
[null,null,"CC(=O)[C@H]1CCC(C)C(c2ccccc2)=C1O",3.24853823731164,null,"NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc12",3.76024209884455]
[null,null,"CC(=O)C[C@@H]1CC(Cc2ccccc2)C(=O)O[P@](=O)(O)C1",4.02424233521518,null,"N=C(N)c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1",2.73764804240965]
[null,null,"CCOC(=O)[C@]1(O)CCc2ccccc2[C@H]1CCCC(=O)O",3.32700625464223,null,"CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1",2.26252764470251]
[null,null,"O=P(O)(O)OCC/C=C/CO",3.10448680844577,null,"O=C(O)c1ccc2cccc(O)c2n1",1.97794094072172]
[null,null,"O=C(O)Nc1cc(/C=C/c2cncc(Cl)c2)ccn1",2.51126945634502,null,"[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O",6.87429794008662]
[null,null,"N#CC(CNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2F)cc1)C(=N)N",2.92592258785093,null,"O=C(O)c1cccc(-c2cccnc2)c1",1.58571844975203]
[null,null,"C=C/C=C/C1=Cc2c(CCCC[C@@H](/C=C\\C)CCCNC)cccc2C1=O",3.85805460718295,null,"C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1",4.04480969723644]
[null,null,"C=C[C@H](/C=C/c1ccc(O[C@@H](C)CC/C=C/CC)c(OC)c1)NCC1=NCN=CN1",4.40222027809242,null,"[NH3+]CCC[C@H]([NH2+]CC(=O)O)C(=O)O",5.39120254943497]
[null,null,"Cc1ccc(CCc2cccc(CCCN=C(N)N)c2)cn1",2.18018929125269,null,"CCCCCCCCCCn1cc[n+](CC(O)(P(=O)(O)O)P(=O)(O)O)c1",3.2596299290241]
[null,null,"O=C(O)c1cccc(C/C=C/c2ccc(C(=O)O)nc2)c1",2.21145196463034,null,"CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O",2.67246494111236]
[null,null,"Nc1noc(=O)c2ccc(C(=O)NCc3ccccc3)cc12",2.05303104949444,null,"COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1",3.42395741712649]
[null,null,"COC1=C2NCN(Cc3cc(C)nc(N)c3)[C@@H]2C=C(C2=CCN(CC(C)C)C=C2)C1",4.39693619868017,null,"[NH3+][C@H]1CCCCNC2=N[C@H]([NH2+]CCCCCCNC1=O)[NH2+]C[C@@H]2C(=O)NCc1ccc(F)cc1",6.10686604562495]
[null,null,"C[C@H]1CC(C(=O)O)=CC[C@H]2[C@@H](/C=C(/C=C/CCN=C(N)N)c3ccccc3)N12",4.60098665485333,null,"O=C(/C=C/c1ccoc1)N1CCCC1",2.35582204910677]
[null,null,"CC/C=C(\\C/C=C/c1ccccc1/C=C/NCC/C=C/c1ccccc1)CNCC",3.17941266910182,null,"CC(C)C[C@H]([NH2+][C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C",3.74897823857929]
[null,null,"CCCNC(=N)c1cc(CNC(=O)c2cccc(C(=O)O)c2)ccc1O",2.34644487407904,null,"O=c1[nH]cnc2sc3c(c12)CCCC3",2.43649784648012]
[null,null,"O=C(NCc1ccccc1)c1ccc2ncc(C(F)(F)F)cc2c1",1.87750135602621,null,"Cc1cccc(C)c1OC[C@@H](C)[NH3+]",3.17442238136774]
[null,null,"C/C=C(\\C)[C@@H](Oc1ccc(N(Cc2ccc(Cl)cc2)c2cccnc2)cc1)C(=O)O",3.06016823487926,null,"Cn1[nH]c(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2CO)c/c(=N\\c2ccc(C(=O)N3CCOCC3)cn2)c1=O",3.23280472756924]
[null,null,"c1ccccc1",1,null,"O=S(=O)(CCO)c1ccc(-c2ccc(C3CCCC3)c([C@@H]3C[C@@H]3c3ccccn3)c2)cc1",3.28667901319884]
[null,null,"COc1cc(Oc2ccc(CCN)c(C(=N)N)c2)ccc1C1=CC=CC1C",3.29216911372904,null,"CCc1nn2c(=O)cc(N3CC[NH2+]CC3)nc2s1",3.81324589936469]
[null,null,"O=C1NCN2CCN(C/C=C/C/C=C/c3ccc(Cc4ccccc4)cc3)C(=O)[C@H]12",3.35084913162957,null,"Cc1cccc2c(=O)[nH]c(N)nc12",2.17690513462421]
[null,null,"C=C/C=C/S(=O)(=O)Nc1cnc2ccc(/C=C/N(CC(=O)O)C(=N)NC=N)cc2c1",3.82046254061585,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCO)[C@@H](O)[C@H]1O",3.68198886551601]
[null,null,"CCNCCCN(CCC/C=C(CNC)/C(O)=C/C=C/C=C/C(=O)N(C)C)C(C)=O",3.49868360121849,null,"COc1cc(O)c(CCC(=O)O)cc1[C@@H](O)CC(C)C",2.81084063699294]
[null,null,"C/C(=C\\Cc1ccc(OCC(=O)OCCC(C)C)cc1)C1=NCC(C#N)CN1",3.64386757760733,null,"N#Cc1ccnc(Nc2cc(C3CC[NH+](C4COC4)CC3)n(C3CCCC3)n2)c1",3.92693279482439]
[null,null,"C=CC1=CC2=C(C=C[C@@H]1CC(N=C(N)N)C(=O)N/C(C)=C/C)Cc1ccccc1C2",4.6289320337786,null,"Cc1ccc(C[NH2+]CCc2ccccc2F)s1",3.17320190366159]
[null,null,"CCNC(=O)/C=C/[C@@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)N1CN=CN=C1N",3.87707493427923,null,"COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1",2.88082363795559]
[null,null,"C=CC/C=C/CNC(=O)C(=O)NC(=O)NCCCCc1ccccc1NCC",2.72493393219917,null,"CC/C=C/CCCCCCCCCC(=O)O",2.04852078304064]
[null,null,"O=C(/C=C/CCc1ccccc1)NCc1ccccc1",1.73429128430929,null,"CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C",3.31674968650138]
[null,null,"C/C=C(CN)/N=C\\c1ccc(Oc2ccc(C(=O)O)cc2-c2ccccc2)c(C)c1",2.69993122730832,null,"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1",3.2326079929018]
[null,null,"Cc1nccc(-c2cc([C@H]3CC(CN/C=C/c4ccncc4)C=CN3)ncn2)n1",4.26901080909371,null,"NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1",2.18910281060729]
[null,null,"CNC(=O)c1cc(-c2ccc(OC)cc2)cc(C(C)C)n1",2.05689057003429,null,"NS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)cc1",1.76859190875175]
[null,null,"CC(C)N1C(=O)Cc2cc3c(cc21)CCCC3",2.49516658184055,null,"Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F",2.94050861026599]
[null,null,"C/C=C\\C(C)=N\\CCCCCC[C@H]1CCc2cc(O)c(/C=C/[C@H](O)C(=O)O)cc2C1",3.99406939641596,null,"O=C1/C(=N\\O)c2c(/C=C/c3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2",2.89442377713539]
[null,null,"C=CC/C=C/C(/C=C/C)/C=C/C/C=C/C=C/[C@H](CNC(C)=O)C1=NOCC1=O",5.10990902880225,null,"CC(C)Oc1cccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)c1",3.99535041706905]
[null,null,"N=CNC(=O)C(NCC/C=C/c1ccc(C(=O)N2CCCC2)cc1)N1CC=CCC1",3.72177232912174,null,"CC(C)C[C@H](CNC(=O)c1ccncc1)Cc1ccc2c(c1C(=O)O)OCO2",3.03944089795787]
[null,null,"CNC(=N)c1cc(C2=CC3=C(/C=C/C(=O)O)N=C4CC=CN=C4N3C2)ccc1N",4.05559981833173,null,"C[N+](C)(C)CC(=O)O",2.91385488901937]
[null,null,"C=C/C=C/Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1C[C@H]1CC[C@H](N)[C@@H](N)C1",3.81602193281866,null,"O=C(O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)O",2.02595208066614]
[null,null,"CN[C@@H]1C[C@H](C=O)Cc2c1ccc(CNC1=NC=NC3=N[C@H](C(=O)O)C=CC31)c2C",5.10738236453376,null,"CCCCCCCCCCCCCCCCC(=O)O",1.68177420059381]
[null,null,"CNCCCc1cccc(/C=C/C(=O)O)c1",2.01670232150217,null,"Cn1cc(-c2nc(C(=O)N:C(=N)N)c(N)nc2N2CCCCCC2)cn1",3.184825906745]
[null,null,"CCc1ccccc1/C=C/c1cnnc(NC(=O)c2ccccc2Cl)c1",2.35989472023289,null,"C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)NC(=N)CO[C@H]1C(F)(F)F",4.02110859055515]
[null,null,"O=C(O)c1cc(C/C=C(\\O)c2cnc3ccccc3c2)ccc1O",2.47068280399001,null,"CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)C[NH2+]1",4.39344834215909]
[null,null,"NC(=O)c1cccc(/C=C/c2ccncc2)c1",1.97701006692689,null,"CC(C)Oc1cccc(/C=C2\\SC(=O)NC2=O)c1N1CCC[C@@H]([NH3+])C1",3.6995488125905]
[null,null,"CNC/C=C(\\C)c1cccc(/C=C/C2=CCSC2=O)c1",3.3197473743388,null,"O=C(/C=C/C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC=C1)NCCCCC1CCN(C(=O)c2ccccc2)CC1",4.09923571883267]
[null,null,"O=C(O)c1cccc(-c2cccc(Cc3ccccc3)c2)c1",1.57798802064829,null,"COc1cc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2cc1-c1cnn(C)c1",4.06224310556275]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"O=C1Nc2ccccc2/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",2.37186679024038]
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[null,null,"O=C(O)c1cncc(/C=C/c2cccc(CO)c2)c1",2.1821925332681,null,"CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)O)[C@@H](C)O",3.9419068282102]
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[null,null,"C/C=C\\CCCOc1ccc(-c2ccccc2C/C=C(\\C)CC)cc1OCC(=O)O",2.59489593319068,null,"N=C(N)c1ccc(OCCCCCCCOc2ccc(C(=N)N)cc2)cc1",1.99201726902349]
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[null,null,"CC(=O)NC(=O)[C@H](N)c1cccc(Oc2ccc(CCC(=O)O)cc2)c1",2.59659217576763,null,"CN(C)c1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(O)c(C(C)(C)C)c2)c(Cl)c1",2.52546572117577]
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[null,null,"C/C=C1\\CN[C@H](C)c2cc(C(F)(F)F)ccc21",3.46425426814453,null,"NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21",2.99176659249217]
[null,null,"CC(C)c1ccc(C(C)C/C=C/CO)cc1",2.73210259521873,null,"Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12",2.20209628989693]
[null,null,"CCc1c(NC=O)c(-c2ccccc2)cc2ccccc12",2.17430137579156,null,"C[C@@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(C[NH+]4CC[NH+](C)CC4)cc(C(F)(F)F)c3)ccc21",4.53532237113951]
[null,null,"CC(C)[C@H]1Cc2ccccc2C2C[C@H](O)C=C(c3cccnc3)C2C1",3.83755970371882,null,"O=P(O)(O)C(O)(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O",2.43658145998276]
[null,null,"CC[C@@H](CCCC=O)[C@]1(O)CCC[C@H](C)C1",4.02940916264159,null,"CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1",3.41420789023837]
[null,null,"Cc1ccc(O)c(/C=C/C(C)C)c1O",2.65991343392498,null,"CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1",2.93881821348125]
[null,null,"CCc1cc(O)c2c(c1O)[C@H](C)[C@]1(C)CC[C@@]2(C)[C@H]1C",5.08845318456287,null,"Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(O)c1",2.98449531546881]
[null,null,"CCCCC[C@H]1C[C@@H](c2c(O)ccc(C)c2O)NC1=O",3.43821543479348,null,"[NH3+]CCCC[C@H]([NH3+])C(=O)O",5.25002450860079]
[null,null,"O=C1C=C(CO)C(c2ccccc2)C(=O)N1",3.07909154626768,null,"CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C3N=NC(=O)O3)c2)cn1",3.85500863244651]
[null,null,"Cc1ccc(C(N)C(O)c2ccccc2)cc1",2.44650370376008,null,"O=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl",2.07844216893852]
[null,null,"C/C=C1\\CC=CN\\C1=C(/C)CC(=O)O",3.77091985694719,null,"O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@@H]1Cc1c(F)c(F)c(F)c(F)c1F",4.32601162679574]
[null,null,"C=CC(C=C)=C(CNC(=O)c1cccc(F)c1)Cc1cccnc1N",2.96086244496785,null,"Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O",3.3654719765722]
[null,null,"c1ccc(CCc2cccnc2)cc1",1.44655750876906,null,"C[NH+]1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1",3.46603459378521]
[null,null,"CCC[C@H](C(=O)O)C1=NCCCC1",3.3807697440051,null,"O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1",2.07955859710651]
[null,null,"Cc1cc(N)c2c(n1)Cc1ccccc1C2",2.57539730477977,null,"O=C(NCC[NH2+]C[C@H](O)COc1ccc(O)cc1)N1CCOCC1",3.49246162741773]
[null,null,"C=CC[C@H]1/C(=C/c2ccccc2)CC[C@H]1C",3.32265850696686,null,"Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1",2.78831138088455]
[null,null,"O=C1CCN=C([C@H]2C=CCCC2)O1",4.00396346870146,null,"N#C[C@H](O)[C@H](C[C@@H]1CCC[NH2+][C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1",4.3135376402436]
[null,null,"CCCC[C@H]1CC[C@H](C)[C@@H]2[C@@H]1CCC=C[C@H]2C(=O)O",4.1740090202531,null,"C[NH+]1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1",3.14643456766532]
[null,null,"NC(=O)C(c1ccncc1)c1ccc(CC(F)(F)F)cc1",2.76517003352659,null,"Brc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",2.24671492750031]
[null,null,"CCCC1CCCCC1c1cccc(-c2ccc[nH]c2=O)c1",3.02266889256782,null,"CC(=O)C1N=[N+](c2cc(C)ccc2F)C[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1",4.83244706049639]
[null,null,"C/C=C1\\CCNc2cc(C)ccc21",2.71056324273232,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",4.41361201850629]
[null,null,"Cc1cc(O)cc(C2CCCC2)c1",2.0025944277635,null,"O=C1C=CC(S(=O)(=O)n2cc3ccc(O)cc3c2)C(O)=C1",3.96771565686876]
[null,null,"C[C@@H]1C=NC(=O)C(CCNc2ccccc2)=C1",3.28825693690434,null,"Cc1ccc(C(=O)N(C)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1",2.77606100544763]
[null,null,"CCC(C(=O)O)C1=NC[C@@H](C)[C@@H](C)[C@H]1c1ccncc1",4.13870950768886,null,"C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cc(N)cc2C)CSC1(C)C",3.85338795808907]
[null,null,"Oc1ccccc1CN1CC[C@H]2CCC[C@H]2C1",2.70444001145239,null,"[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O[C@H]1n1cnc2c(N)ncnc21",5.04545584686493]
[null,null,"c1ccc2c(c1)cnc1ccccc12",1.52258608019763,null,"O=C(CCC(O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O",3.08741640332853]
[null,null,"CC1=CC([C@H]2CCC[C@@H]2c2ccc(O)cc2)CCC1",3.45021088955904,null,"CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCC[C@@H]([NH2+]C3CCCC3)C2)C1=O",4.96529743698631]
[null,null,"C/C=C/CCCc1ccccc1",1.77311518778146,null,"O=C(O)c1ccc(N2N=CC(n3ccnn3)C2=O)nc1",3.67374518210026]
[null,null,"C/C=C(\\C)[C@@H](NC(N)=O)c1cc(O)c2ccccc2c1",3.02922222295415,null,"CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1",2.80707923096663]
[null,null,"CNc1cc(Cc2ccccc2)cc(C(F)(F)F)c1",1.9254559101428,null,"CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC[NH3+]",3.61031500081156]
[null,null,"Cc1cccc(C(N)c2ccccc2)c1",2.02122152067139,null,"CCOc1ccnc(CCNC(=S)Nc2ccc(C#N)cn2)c1F",2.65464321122983]
[null,null,"C[C@@H]1Cc2cc(Cl)cc(O)c2N[C@H]1C",3.73479625012179,null,"O=c1cccccc1O",1.68482862261017]
[null,null,"CC1=C(c2ccccc2)C2=C[C@H](C)[C@H](C)C[C@H]2OC1=O",3.84224391525213,null,"C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C",2.77848029243285]
[null,null,"CCc1ccc2c(c1)NC[C@]1(C)CCC[C@@H]21",3.48963108221769,null,"CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1",4.06601697315687]
[null,null,"C=C[C@H]1CC[C@H]2CC=C3C(C(=O)O)=CC=C(c4ccccc4)CC3=C21",4.06104989655771,null,"O=C(N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1",5.26336647337902]
[null,null,"CCCCC1=C2C=C(C)C=CC2OC=N1",4.31800220045672,null,"CCCCOc1ccc2cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1",2.55231201418341]
[null,null,"C[C@H]1CC[C@@]2(C)CNC3=c4c2c1ccc4=CC=CC3C(=O)O",4.72271163302051,null,"COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1",2.35672193302571]
[null,null,"Cc1cc(O)c(C2=NC=C[C@@H]3CCC=C[C@@H]23)s1",4.3897713646706,null,"Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CC[NH2+]CC1",3.32502478284616]
[null,null,"C/C=C1\\CCNC(=O)C2=C[C@H](CC)CC=C21",4.19817154626769,null,"Cc1ccc2c(c1)SC(c1ccc(N(C)C)cc1)N2C",2.83532738279431]
[null,null,"C=CCCCC[C@H]1CC[C@H](CCC)C[C@@H]1C",3.39924384795628,null,"Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1",2.76709196232294]
[null,null,"C=C[C@@H]1C(C=O)=C(C)C=C(OC)[C@@H]2C[C@@H](C)[C@@H](CC)[C@@H](C)[C@H]12",5.06215845300832,null,"CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)[NH2+][C@H]2[C@@]31CC[N@H+](C)[C@@H]4Cc2ccc(O)cc21",7.49740473797677]
[null,null,"CCc1ccc(C/C(N)=C2\\CC=COC2=O)cc1",2.99318284680639,null,"COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C=N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)C[NH2+]C3)C2)c(Cl)c1",4.58331628407262]
[null,null,"C=CC1=C2CSC(C(=O)O)C3=C2N(C=C1)CCC3",4.5425248317529,null,"C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12",4.67839469811914]
[null,null,"COc1cc2c(c(C(N)=O)c1)CC(C)CC2",2.65978161619776,null,"O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F",2.60110054205781]
[null,null,"C=CC(C=O)C1C(=O)Nc2cc(C)ccc21",3.89088454831681,null,"C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O",4.34329134891918]
[null,null,"CC[C@@H]1CC(c2cccnc2)=C[C@H]1CC(C)C",3.60024312683701,null,"CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",4.8384922192902]
[null,null,"O=C(O)C(c1ccccc1)c1nccc2ccccc12",2.42299446312777,null,"NC(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N",2.29573118000682]
[null,null,"CC/C=C1\\CCNC2=C1C(C)CCC2",3.85818942584226,null,"CC1=C(CC/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1",3.16952335718675]
[null,null,"CC(C)[C@@H]1[C@H]2CCCC[C@@H]2c2cccc3c2[C@H]1CCC3",3.68473288362327,null,"CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O",3.78714816525728]
[null,null,"C[C@]12C[C@H]1C(=O)N[C@H]1c3cc(=O)occ3C(=O)C[C@H]12",4.54238186679964,null,"C[N@H+]1CCC[N@H+](Cc2ccc(C[NH3+])cc2)CC1",6.00284263625616]
[null,null,"Cc1occc1[C@@H]1CC[C@H]2CCC[C@@H]2C1",3.44302037952375,null,"O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2Cl)[nH]c(=O)c1O",2.98224360084569]
[null,null,"CC[C@@H]1CCNc2cc(C(=O)O)c(O)c(O)c21",3.37099440192379,null,"COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+]1CC[NH+](C)CC1",3.9736385574271]
[null,null,"O=CC/C=C1\\C[C@H](O)Cc2cc(C(F)(F)F)ccc21",3.47703012095275,null,"O=C(N[C@@H]1C[NH2+]CCC[C@H]1OC(=O)c1ccc(O)cc1)c1ccc(O)cc1",3.65579515168962]
[null,null,"O=c1nc(-c2ccccc2)cc[nH]1",2.22889238158777,null,"COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1",2.07248103171509]
[null,null,"CCCCC1=C(C)C=CC2OC=C3C=C(C)CCC3=C12",4.23804882582496,null,"Cc1ccnc(N)c1[N+](=O)[O-]",2.40258707369776]
[null,null,"CC/C=C(\\O)C(N)c1ccc(C)cc1",2.92258932462769,null,"Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCCC2",3.24944358717403]
[null,null,"CCC(/C=C/C(=C/C(=O)O)CC(=O)O)[C@@H](C)c1ccccc1",3.5908450944909,null,"Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])C(=O)N(CC(=O)N(C)C)C2",3.1483217468749]
[null,null,"N[C@@H]1CC=C2C=CC=C2C1",4.10029975854977,null,"Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CC(CO)(CCl)C3)n2)cn1",3.17148259447896]
[null,null,"C[C@H]1CCc2cccc(O)c2C1N",3.30832687192835,null,"CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)c(CO)c1)NC(C)=O",3.55533825707013]
[null,null,"C[C@H]1c2cnccc2C(c2ccccc2O)[C@@H]2CCC=CC[C@@H]12",3.90844313144598,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O",4.60467806361647]
[null,null,"C[C@@H]1CCCC[C@H]1/C=C/C=C\\O",3.94284565165316,null,"O=c1[nH]c(=O)c2[nH]c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2[nH]1",4.00249509194121]
[null,null,"c1ccc(C2=NC[C@@H]3CCC[C@@H]3C2)cc1",3.15741177918498,null,"Cn1cc(-c2ccc([C@H](NC(=O)OC(C)(C)C)C(=O)NO)cc2)cn1",2.81229978220912]
[null,null,"CCNC(=O)c1cccc(CC)c1",1.48870128847036,null,"CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1",2.39196004137653]
[null,null,"CCCc1cccc(CC=O)c1O",2.26845898077805,null,"COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4",2.73273616768349]
[null,null,"C[C@@H]1NC=CC2=C1C1=C3CCC=CC3=CCC1=CC=C2C(=O)O",4.48920717955752,null,"O=c1cc(CP(=O)(O)O)c2ccccc2[nH]1",2.36733134248119]
[null,null,"C[C@@H]1C[C@@H](C)[C@@H]2[C@H](NC(N)=O)[C@@H]3C[C@@H]3C=C3CCC[C@@H]1[C@@H]32",4.96690247965585,null,"O=C(NO)c1coc(-c2ccccc2C(F)(F)F)n1",2.41691373642392]
[null,null,"c1ccc(C2CCCCC2)cc1",1.41950694602322,null,"N#Cc1cnn2c1N=C(Cl)[C@H](Cc1ccccc1)C2=O",3.42846421044035]
[null,null,"c1ccc(C2CCCCCCCC2)cc1",1.91023003587712,null,"OCc1cccc(Oc2ccccc2)c1",1.44648241950321]
[null,null,"CC/C=C/CC[C@@H](N)C1=CC[C@@H](C)CC1",3.91137793303114,null,"[NH3+][C@H]1CC[C@H](Nc2nc3c(c(Nc4cccc(C(F)(F)F)c4)n2)C(=O)N=CC3)CC1",3.47640398748932]
[null,null,"c1ccc(O[C@H]2C[C@@H](c3ccccc3)CCN2)cc1",2.92600387920923,null,"CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@](C)(O)CC[C@H]1OC(N)=O",4.5397340326657]
[null,null,"Cc1cccc2c(C3=CCC=NC3=O)cc(O)cc12",2.95761304608861,null,"COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C",3.2846727111999]
[null,null,"c1ccc2c(c1)ccc1ccccc12",1.19691912603151,null,"COc1cc2cncnc2cc1OCCc1ccc2ccccc2n1",2.23674292016832]
[null,null,"COc1cc(O)cc(C(=O)O/C(C)=C2\\C=CC(c3ccc(O)cc3)[C@@H](C)C2)c1",3.77630975533959,null,"Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1",2.46694197077603]
[null,null,"Cc1cc2c3c(c4cccc(C)c4c(O)c3c1)CNC2",2.75233684802301,null,"Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1",2.36571234664474]
[null,null,"O/N=C(\\Cc1ccccc1)C1CCCCC1",2.20309741151854,null,"CC(=O)c1ccc(N2CCN(C(=O)C[N@@H+]3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)cc1",3.79304369511178]
[null,null,"CCC(C)C1C(C[C@@H](CC)c2cccnc2)=C(O)[C@H](C)C(C(=O)O)[C@H]1N",4.55307556684603,null,"COc1cc2nccc(Oc3ccc(NC(=O)[C@@H]4C(=O)N(c5ccccc5)[N+](C)=C4C)cc3F)c2cc1OC",3.33628160216947]
[null,null,"O=C(O)c1ccc(Cc2ccccc2)cc1CO",1.75654755268874,null,"Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F",2.16808699457555]
[null,null,"O=c1[nH]c2cccc(O)c2c2ccccc12",1.9252571710005,null,"O=C(O)c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)O)cc1",2.08957933341339]
[null,null,"CCCCC1C(Cc2ccccn2)CC=C[C@@H]1CC",3.65907382662197,null,"Cc1ncc(CCC[NH+](C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1N=C(S)C2",3.81400213017582]
[null,null,"CNC(=O)/C=C/Cc1ccccc1",2.09670336747244,null,"Cc1cc(C)cc(Nc2nccc(-n3cc(C[NH+]4CC(O)C4)c(C)n3)n2)c1",3.46797555697972]
[null,null,"C[C@]12CCC[C@H]1CNc1c(O)ccc(F)c12",3.76457175111401,null,"CNC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C",3.88589586654585]
[null,null,"N[C@H]1CNc2c(ccc3c2CC=CCC3)C1c1cc(F)ccc1O",3.8832923339363,null,"C[N+](C)(C)CCOP(=O)(O)O",2.99586700296389]
[null,null,"CCCCCC1=CC(C(C(=O)O)C(=O)O)CCN1",3.59998129125978,null,"COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)O",2.57103941735357]
[null,null,"CCc1ccc2c(c1)C(O)=C(C)[C@H](C)[C@@H]2O",3.47125160800131,null,"CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1",3.15998742260689]
[null,null,"CC/C=C/C1/C(=C\\CC)[C@H](O)CC2=CCCCC21",4.60461342303425,null,"NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1",1.62544202892023]
[null,null,"Cc1ncccc1/C=C(\\C=C/CC=N)CCOC(C)C",3.52923035583099,null,"CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1",3.29720492499678]
[null,null,"Cc1ccc2c(c1)=C(CO)C=CC(C)N=2",3.71498564027272,null,"C/C=C1\\[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2",5.35595982367713]
[null,null,"C[C@H]1/C=N/[C@H](C)c2cc(ccc2O)C[C@@H]2C[C@@]23c2ccc1cc23",6.54446145129551,null,"CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CO)CC(=O)O)C(C)C",3.57062147369583]
[null,null,"CC1=C(c2ccc3c(c2)C(c2cccc(Cl)c2)C(O)=CC3)CCC=C1",3.48359853786523,null,"Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2ccccc2)cc1",1.9691018085149]
[null,null,"C=CCC[C@@H]1C(C)=C(C(N)=O)C2C=CC=C3CO[C@@H]1N32",4.80637633283455,null,"CC(C)(c1ccccc1)c1ccc(O)cc1",1.68000693688679]
[null,null,"Oc1ccc2cccc3c2c1C1=C(CCCC1)[C@H]3O",3.24313159486345,null,"COc1cc(O)c2c(c1C(=O)NCc1cccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C",3.53176925730573]
[null,null,"CC1CC(C)C2=C3[C@H](CCC(C(=O)O)[C@@H]3COC2)C1",4.45237679964352,null,"O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1",2.10894423105319]
[null,null,"C=CCc1sccc1C(CO)C1CCNC=N1",4.72852175713528,null,"NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1",2.77078408010224]
[null,null,"CC1=CC=C(C(N)c2cc(Cl)ccc2O)[C@H](C)C1",3.74743920411238,null,"C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1",3.0832279449984]
[null,null,"C/C=C\\CC[C@H](O)[C@H]1C=C(C)C=CC1",4.22497747092528,null,"CCC(=O)N[C@H]1c2nc(CCc3ccccc3)cn2[C@H](CO)[C@@H](O)[C@@H]1O",3.79207288851269]
[null,null,"C=CC(C)C[C@@H](C(N)=O)[C@@H](N)c1sccc1C",4.06574656983311,null,"CNC(=O)[C@@H]([NH3+])Cc1ccc(OCc2ccccc2)cc1",2.71566899904383]
[null,null,"CCc1ccc([C@@H](N)C2CCCC2)c(O)c1",2.7075961616523,null,"Nc1nc2ccccc2s1",1.81893249664898]
[null,null,"CN(C(=O)c1ccccc1)c1cc(C(F)(F)F)c(O)cc1O",2.34823052798206,null,"O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\\O",2.77214313740653]
[null,null,"c1cncc(CC2COC[C@@H]2c2ccc3ccccc3n2)c1",3.18613250707831,null,"COc1nc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12",3.08323356205864]
[null,null,"C[C@@H](Cc1ccccc1)c1cnccc1CN",2.61260418965159,null,"CCCCCCOc1cccc(CCCNC(=O)CC(O)C(=O)O)c1",2.54010155984325]
[null,null,"CC1=C(F)C=NC(c2ccccc2)N1C",3.37539882708591,null,"O=C(O)C[C@@H](O)CCc1ccc2c(c1)Cc1ccccc1-2",2.55006207596691]
[null,null,"Cc1cc(C(F)(F)F)nc2c(N)ncnc12",2.58116564887248,null,"N#C[C@@H](c1ccccc1)[NH+]1CCOCC1",4.28968059531768]
[null,null,"Cc1cc2ccncc2c(-c2cccc(O)c2)n1",2.2024855443351,null,"Cc1cc(Nc2nc(N)nn2C(=O)NC(C)C)ccc1Cl",2.62102580666698]
[null,null,"Cc1cccc(-c2ccccc2)n1",1.42853732085902,null,"Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1",2.70136467221919]
[null,null,"CC(=O)NC1=C2C=NC=C[C@H]2SC=C1",4.62645019507303,null,"CCCS(=O)(=O)Nc1ccccc1C(=O)O",1.83545688321953]
[null,null,"CCC/C=C/C=C1/C=CCN(C)C1=O",3.38497289338444,null,"[NH3+]CCc1ccc(O)c(C2CCCCC2)c1",2.7638825890607]
[null,null,"CC(=O)/N=C(/c1ccccc1)c1cccc(F)c1",2.0410751544987,null,"O=C1C=C(O)Cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c21",3.15124412641752]
[null,null,"CCCCCC(=O)NCC",1.57440270000884,null,"O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(O)C2=O",2.16464004380902]
[null,null,"C/C=C1/OCCN=C1c1csc(C(F)(F)F)c1",3.60581322668507,null,"CCc1cccc([C@](SCC[NH3+])(c2ccccc2)c2cccc(O)c2)c1",3.22967963730609]
[null,null,"FC(F)(F)CCc1ccc(C(F)(F)F)c2cccnc12",2.45469528257092,null,"C[N+](C)(C)CCOC(N)=O",2.77024290513705]
[null,null,"CCc1cc([C@H]2CCSC2)ccc1C",2.87843904122688,null,"CS(=O)(=O)CCCn1c(Cn2c3c(n(C4CC4)c2=O)CC[NH2+]C3)nc2c1CC=C(Br)C2",4.31205542774032]
[null,null,"CNC(=N)c1ccccc1",2.29893585019199,null,"O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1",3.30299035265742]
[null,null,"Nc1cccc(C(F)(F)F)c1",1.78929317449351,null,"O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1",3.22759138990637]
[null,null,"Cc1ncc2ccccc2n1",1.81824745168184,null,"NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1",2.21879775454186]
[null,null,"C/C=C(\\C=C\\C=C\\CC)CC",3.39006802860492,null,"C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO",3.30529910445201]
[null,null,"C/C=C\\C=C/CC/C=C(/C)N",3.39820956706646,null,"O=C(NCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1",3.14822440469115]
[null,null,"CC/C=C/C=N/C=C/CO",4.18240837766452,null,"Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",3.96534582774521]
[null,null,"C/C=C(\\C)C(C)/C(=C/C=C(\\C)F)NC(C)=O",4.28314460442904,null,"COc1cccc(C(=O)c2nonc2N)c1",2.19708078304064]
[null,null,"OC/C=N/c1ccc(F)cc1",2.44364500130963,null,"O=P(O)(O)Oc1ccccc1CO",2.20785996978904]
[null,null,"CCc1nc2ccccc2c2ccccc12",1.68539855718139,null,"O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCCO2",1.98599295307463]
[null,null,"Nc1cccc2cccnc12",1.82933302860492,null,"[NH3+][C@H]1CCc2ccccc2CC1(O)O",3.64972448501386]
[null,null,"CC(C)c1cc2c(ncc3nccnc32)s1",2.71883141849214,null,"CC(=O)Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O",2.29725386116553]
[null,null,"C=C(F)c1sc(CC)cc1NC",3.21521992679245,null,"Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CC[NH2+]C3)cc2)cc2sccc21",3.49714681259027]
[null,null,"NCc1ccc2scc(Cl)c2c1",2.34607368810467,null,"CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NC(C)C)C(C)C",4.13038969448478]
[null,null,"CNC1=NC(F)CC(F)[C@H]2CC[C@@H](C(F)(F)F)N=C12",5.13043908527484,null,"CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C",2.66055014821295]
[null,null,"CCCCCc1cccc(CC)c1",1.47617488514396,null,"CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O",4.37916269235278]
[null,null,"NC/C=N/c1cccc2ccccc12",2.38847195529814,null,"O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1",2.40703457572461]
[null,null,"CC(=O)Nc1cccc(C)c1",1.3203634132203,null,"CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc21",2.84914417023571]
[null,null,"CNc1nc(C)cc(Cl)c1C#N",2.66384877294629,null,"Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1",3.27116144140099]
[null,null,"C/C=C/C/C=C(\\C)c1ccncc1C=N",3.53860344847424,null,"C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCNC(=N)N",3.53579487954452]
[null,null,"C=CCc1cccc(CCCC)c1",1.83099941736849,null,"Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1",2.42984942337648]
[null,null,"CC(C)=Nc1ccccc1O",2.53054495168184,null,"Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2C(=O)O)cc1",2.80253505833363]
[null,null,"CC(C)NC(=O)c1ccccc1",1.24761289007916,null,"NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1",2.17237985235497]
[null,null,"O=C1c2cnccc2C=CC1C(F)(F)F",3.56365007340057,null,"CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1",2.75753042327432]
[null,null,"N=Cc1cc(F)c(F)cc1O",2.88217009757043,null,"O=C(O)CCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1",1.79135382151625]
[null,null,"Nc1ccccc1C(=O)O",1.53131039231653,null,"CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1CC#N",2.81407413579254]
[null,null,"CC1=CCC2=C(C)SC(C)=NC2=C1",3.94483205770113,null,"CCCCCNS(=O)(=O)c1cc(S(N)(=O)=O)ccc1C(=O)O",2.14321301235917]
[null,null,"CC[C@H](C)c1cccc(C(C)O)c1",2.61072148731297,null,"CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12",2.84904515211372]
[null,null,"N=C(N)Cc1cc(C2CCCCC2)ccc1Cl",2.31064927414824,null,"C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(C(=N)N)cc1)[N@H+]1CCC[C@@H]21",4.95027972974473]
[null,null,"C/C=C\\C=C\\c1cc(C)cc(C(C)C)n1",2.8779537567026,null,"CCC[NH+](CCC)C[C@@H]1CCCC[N@H+]1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21",4.93430845812851]
[null,null,"CCCCNc1ccc(F)cc1C",1.64703975000882,null,"CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",3.34992238061396]
[null,null,"OC/C=N/c1cc(F)ccc1O",2.81354156140783,null,"COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1",1.96641466392113]
[null,null,"CC/C=C/C(NC(=O)CCCOCC)=C(/C)F",3.12962343802784,null,"O=[N+]([O-])c1cccc2ncccc12",1.78980523857431]
[null,null,"OCC/N=C(\\c1ccccc1)c1cccnc1",2.20837488953286,null,"CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1",3.79073034520938]
[null,null,"CC(=O)Nc1cc(F)cc2c1C=CCC2",2.6347430089138,null,"CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1",2.92763335309042]
[null,null,"O=Cc1ccccc1NC1C=CCCC1",3.12667919671628,null,"CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1",2.16403433667124]
[null,null,"N=C(N)CC/C=C/C1=CCCCC1",3.18965513462421,null,"[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O",4.37018046506934]
[null,null,"Fc1ccc(Cl)c(Nc2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1",2.58416900374306,null,"CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1",3.95800496090169]
[null,null,"Cc1cc(F)c(C)nc1-c1cccc(Cl)c1",2.0675243494742,null,"O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CC[NH2+]CC3)nc12",3.32434948946366]
[null,null,"NC(=O)c1ccccc1N",1.65146936667551,null,"CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1",1.974163736039]
[null,null,"CCc1nc(C)cc(Br)c1Cl",2.68523004452004,null,"O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1",1.92925162220147]
[null,null,"CCCCCc1ccc(=O)[nH]c1",2.06438997769743,null,"Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Cl)c3)CC(F)(F)C2)n2ncnc2n1",3.39927333747551]
[null,null,"CCCNC1CC=Cc2ccn(CC)c(=O)c21",3.43728311429837,null,"CCC(CC)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)C1CCC([NH3+])CC1",4.86506892361014]
[null,null,"CCCC(=O)Nc1cccnc1N",1.89495513462421,null,"CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C",3.32994745768728]
[null,null,"C=C/C=C1\\NCCC=C1NC(=O)CO",3.6816888697158,null,"CCNc1nc(NC2CC[NH+](C)CC2)c2cc(OC)c(OC)cc2n1",3.34646532068368]
[null,null,"OCCN/C(=C1\\C=NCCC1)c1ccccc1",2.88663427414824,null,"CNc1ncc2c(F)c(-c3c(C)ccc(C(=O)C4C(=O)N(c5ccccc5)[N+](C)=C4c4ccccc4)c3N)ccc2n1",3.7268606867297]
[null,null,"CCNC1=c2ccccc2=C2CC=CC=C21",3.26634945734505,null,"C[N@@H+](CCC(=O)O)[N+](C)(C)C",4.82562648413966]
[null,null,"CNC(=O)c1c(C)csc1N",2.6284608137508,null,"O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(Cn4cncn4)c3)n2)c1",2.32986533077898]
[null,null,"C[C@H](Nc1c(F)cc(F)cc1Cl)C1C=CNCC1",4.00200085560375,null,"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)=C2",4.76783052549793]
[null,null,"CNC1=C/C(=N\\[C@@H](C)c2ccncc2)C(=O)N=C1",3.8620026598072,null,"COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3C[C@@H](CF)CC3=O)C[N@H+]1CC2",5.29351433281456]
[null,null,"CC/C=C/C(=N\\CCO)c1ccccc1",2.704172117015,null,"O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CC[NH2+]C2",3.77404520215722]
[null,null,"OC/C=N/C1=c2ccccc2=C2CC=CC=C21",3.71553427414824,null,"CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H]([NH3+])C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1",3.62396841592089]
[null,null,"CC1=CC=C2C=NC=C3C=CN=C1C23",4.77905532640511,null,"Nc1cccc2c(=O)[nH]ccc12",2.08661712701869]
[null,null,"C/C=C(\\C)C/C(=N/CC)c1ccccc1F",2.86996560821546,null,"C/C(=C\\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\\C)COCc1cccc(C(=O)c2ccccc2)c1",3.34798684029076]
[null,null,"CC(=O)NC1=CCC=NC1=O",3.40360495168184,null,"CCCCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O",4.16987192750593]
[null,null,"CC(=O)/N=C1\\c2ccccc2C[C@@H]1O",3.14515288738072,null,"CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1",3.40156474186163]
[null,null,"CNC1=N[C@H](C)C=C(C)C1",4.3157057709282,null,"CN(C)S(=O)(=O)c1ccsc1",2.38244330711951]
[null,null,"Cc1ccc(Cc2cccnc2)c2ncccc12",2.00263023005577,null,"C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O",3.90913251542168]
[null,null,"C/C=N/c1cc(F)ccc1F",2.67550495168184,null,"Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12",2.08286176403733]
[null,null,"CC1=Nc2ccsc2C=CO1",3.96793206706646,null,"O=C(NCc1ccco1)c1ccc2nccnc2c1",1.97616460286517]
[null,null,"OCC/N=c1\\c2ccccc2[nH]c2ccncc12",2.69565896735621,null,"CCC(=O)Nc1cccc(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1",2.16491012949271]
[null,null,"O=C(CO)/N=C(/c1ccccc1)c1ccc(F)cc1",2.16971561019118,null,"C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(C3CC3)nn4C)c2N1",3.27802237327283]
[null,null,"c1cncc(C2=NCCN2)c1",2.45998914748604,null,"O=C1Nc2c(Cl)cccc2S(=O)(=O)N1",2.9084174277974]
[null,null,"CCNC1=NC=C(c2ccccc2)CC2=C1C=CCC2",3.11962948509156,null,"CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2",3.37438812288484]
[null,null,"c1cc(-c2nccs2)ccn1",2.09158914748604,null,"CC(C)(C)[C@H]1Cc2cc(F)ccc2S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1",4.12673129945077]
[null,null,"FC(F)(F)C[C@@H]1C=Cc2cncc(Cl)c2NC1",4.03383348254714,null,"Cc1cc(=O)[nH]c2cc(-c3ccc(N)cc3Cl)ccc12",2.18522623495187]
[null,null,"Cc1nccnc1-c1ccccc1",1.77441060021125,null,"Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2",2.4317397033406]
[null,null,"O=C1C[C@@H](c2cccc(C3C=C(O)C=CO3)c2)CCO1",3.93785663083882,null,"Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1",2.8856982328428]
[null,null,"Cc1cccc2c1NC(C)CN2",3.19145141965751,null,"CC(C)COc1cnccc1-c1cnn(-c2ccc(N3CC[NH+](C)CC3)cc2)c1",3.32337371273001]
[null,null,"CCCCCc1ccccc1O",1.57239947995987,null,"O=C(O)c1ccc(O)c(F)c1",1.69280458032906]
[null,null,"Cc1cc(Cl)c2cccc(O)c2n1",2.05510513462421,null,"O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O",2.19182719069779]
[null,null,"CNC(=O)c1cncc(C(F)(F)F)c1",2.09440657321812,null,"COc1cccc2c1CC(c1ccc(C)cc1)=NC2=O",2.21909474275985]
[null,null,"CCN1C=CC2=CN=CC(C)=NC2=C1",4.18800827799983,null,"C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3",3.70043409884455]
[null,null,"CC(=O)NC(Sc1cccc(Cl)c1)c1ccccc1F",2.76417298718991,null,"CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC",4.55791718741088]
[null,null,"CC1=CC=NC(=O)C1c1ccccc1",2.99615904122688,null,"[NH3+]Cc1cccc(C[C@H](C[P@](=O)(O)[C@@H]([NH3+])CCc2ccccc2)C(=O)O)c1",4.14735610367673]
[null,null,"CCCCc1ccc(Cl)c2ccccc12",1.65227658928692,null,"CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1",2.63872159115565]
[null,null,"C/C=N/c1cccc2c1SC=CC2",3.62287578239749,null,"CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)O",3.97252443211505]
[null,null,"C/C=C(\\C=C\\c1ccccc1)CC",2.30185097662005,null,"CS(=O)(=O)c1ccc(Nc2nc(N[C@H]3CCCC[C@@H]3[NH3+])nc3c2C(=O)N=CC3)cc1",4.09727866596994]
[null,null,"CC/C(=C/c1ccccc1)C(=N)NC",2.66431253835486,null,"NS(=O)(=O)c1ccc(C(=O)N2CC[NH2+][C@H](Cc3ccccc3)C2)cc1",3.29143816408408]
[null,null,"CC(C)c1cccnc1[C@@H](C)c1ccncc1",2.81094657583683,null,"C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1",2.9809271138765]
[null,null,"CCC/C=C/c1cccc2ccccc12",1.85712158034237,null,"CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O",2.37916642225309]
[null,null,"C=C/C(=N\\C(C)=O)c1ccccc1",2.5601628269319,null,"Cn1cnc(Nc2nc(N3CCC([NH3+])CC3)nc3ccc(Cl)cc23)c1",3.14541662079202]
[null,null,"CCCCC[C@H](C)/N=c1\\oc(CC)c(O)cc1CO",3.73015112686991,null,"O=C(O)CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1",3.32577617066124]
[null,null,"O=c1ccc2ccc(F)c(F)c2[nH]1",2.22229744231651,null,"CC(C)(C)c1cccc(C[NH2+][C@H]2C[S@@H](O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1",5.25254360449429]
[null,null,"C/C=C/C(=N\\CC(F)(F)F)c1ccc(O)cc1",2.88082310357968,null,"Cn1nnc(-c2cc(-c3ccsc3)cnc2N)n1",2.76262637273747]
[null,null,"C=C/C=C/c1cc(CC)c(CC)[nH]1",3.44215513462421,null,"CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)O[C@H](c2cccc3ccccc23)c2cc(Cl)ccc21",3.6672342723253]
[null,null,"CCNCCCCC(=O)NCC(F)F",2.26738787314153,null,"CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1",1.94201750322119]
[null,null,"CC(=O)c1cccc2c1OCCC2",2.13037945894853,null,"O=C(NCC[NH+]1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1",3.54906646139232]
[null,null,"CC/N=C(C(/C)=C/c1ccnnc1)\\c1ccccc1",2.8264366358322,null,"O=P(O)(O)C(Nc1cc(-c2ccc(OC3C=C3)cc2)ccn1)P(=O)(O)O",3.08680825436073]
[null,null,"Cc1ccc2c(c1)CCCCC2",1.63924661635289,null,"NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1",2.68419248827293]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1",2.20825387684242]
[null,null,"Cc1ccc(C(F)F)c2c1C(=O)NC(C(F)(F)F)C2O",3.98580913032872,null,"CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12",4.01166135519597]
[null,null,"Cc1cccc(-c2ccccc2N)c1",1.52352020107675,null,"COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1",3.43323847707751]
[null,null,"CNC(=O)c1cc(C)c(C)c(C2CCCC2)c1",2.07328262112042,null,"CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1",3.62494334365386]
[null,null,"N[C@@H]1C=CN=C1c1cccn2cccc12",3.69495052538761,null,"Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O",4.54147914549784]
[null,null,"C#C/C=C/c1cccnc1",2.74510650195402,null,"CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O",2.82802794066402]
[null,null,"C/C=C1/C=CNC(=O)C1",4.00199908414863,null,"CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)Nc2c(C)noc2C)CC1(C)C)[C@H](O)C(=O)N[C@H](C)c1ccccc1",4.05875624067191]
[null,null,"C/C=C\\C=C1/C=CCC[C@@H]1C",4.17349100026869,null,"[NH3+]CCCCCCCC(=O)NO",3.03891498798126]
[null,null,"c1ccc([C@H]2COCCCN2)cc1",2.60298187418262,null,"CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F",2.23676226953032]
[null,null,"Cc1ccc(Cl)c(C(=O)N[C@@H](C)C(F)F)c1",2.6519339638501,null,"O=C(CP(=O)(O)O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O",4.7959493275617]
[null,null,"Cc1c(CN)sc2cnc3c(c12)CC(C(N)=O)CC3",3.55725361096056,null,"CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21",2.12096101709096]
[null,null,"c1ccc(CNCc2cncc3ccccc23)cc1",1.80901736457714,null,"COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1",2.51307200151392]
[null,null,"C1=CC2=CC=CC3=CC(c4ccccc4)=CC(=C1)C23",3.58028075938314,null,"NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)O)cc2)c(F)c1NC1CCCCCCCCCCC1",3.2774625501429]
[null,null,"c1ccc2ncccc2c1",1.3477370589832,null,"COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@H](C)CO)cc1",4.62712193736199]
[null,null,"C[C@@H]1CN(C)C2=CC3=C(C=CCCN3)C2C1N",4.90299483906388,null,"O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1",2.56067047109052]
[null,null,"NC1=NC(=O)CC=C1c1cccnc1",2.96265827799983,null,"C[C@H]1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1",2.68195096261439]
[null,null,"Cc1cccc2ccccc12",1.31068206706646,null,"N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1",4.33319961544687]
[null,null,"Cc1ccccc1C(=O)NCC(F)(F)F",1.73005888803468,null,"Cc1noc(C)c1-c1ncn(C)c1-c1ccncc1",2.65272073839631]
[null,null,"C=CC1=CC(C)C(=O)NC1",4.30070064272307,null,"O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc2[nH]c(=O)cc(O)c2c1",3.1258676136893]
[null,null,"C#CC1=C2CCCC[C@H]2C=NC1=O",4.15050373568909,null,"Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1",2.8324842895837]
[null,null,"Cc1cccc(Cc2ccc(O)cc2C)c1",1.7485915522714,null,"CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21",2.92892746658601]
[null,null,"CCc1ccc2ccccc2c1C",1.69440898077805,null,"COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CC[NH2+]CC2)n1",4.3592255902855]
[null,null,"C1=C[C@@H]2CN[C@H](Cc3ccccc3)C[C@H]2CC1",3.54227815354352,null,"Cc1cn(C2CC[NH+](Cc3cc(Oc4cccc(Cl)c4)c4ccccc4n3)CC2)c(=O)[nH]c1=O",3.37282285066477]
[null,null,"O=C(/C=C/c1cccc2ncccc12)NCC1=CCCCC1",2.3910947181335,null,"C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4",5.5352503224719]
[null,null,"CC(C/C=C\\C=C/CO)CC(=O)O",3.41157139235675,null,"CCC(=O)Nc1cc(N2CC[NH+](CC)CC2)ccc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1",3.74679808384868]
[null,null,"CC/C=C\\[C@@H]1Cc2ccccc2[C@@H]1NC(C)c1ccccc1",3.38349272017931,null,"COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CC[NH+](C)CC4)c(OC)cc23)c(Cl)cc1Cl",3.96254805968954]
[null,null,"CC1=C[C@@H]2N(C[C@@H]3NCC=C(Cl)[C@@H]13)C21C=CC=CC1",5.90588591357647,null,"O=C(O)C1CCN(c2ccc(-c3cc(CO)ccc3F)cn2)CC1",2.16360158227056]
[null,null,"NC(=O)C(c1ccccc1)c1ccn[nH]1",2.79654173534044,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@@H]3c4ccccc4C[C@H]3O)nn2)cc1",4.08910169861116]
[null,null,"Cc1cccc2ccc(C(=O)O)cc12",1.57769123657971,null,"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1ccc(N)cc1",3.3668429100812]
[null,null,"Nc1cccc2ccccc12",1.47867918245107,null,"Cc1onc(-c2ccc(Cl)cc2Cl)c1C(=O)N(C1CCCCC1)C1CCCCC1",2.5102521319012]
[null,null,"COc1c(O)ccc(/C=C\\c2ccc(CN(C)C)cc2)c1Cl",2.30250671153732,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1",3.87043453187238]
[null,null,"OS(O)(O)c1ccccc1",1.9571770589832,null,"Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1",2.8896700760928]
[null,null,"Cc1c2c3c(c4ccccc14)CCC[C@H]3CCC2",2.76323838080096,null,"Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1",3.90736417499239]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"O=C(O)c1cccc(-c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)o2)c1",2.08875600620112]
[null,null,"CCC/C=C/Cc1ccc2c(c1)C[C@@H](Cc1ccccc1)CC2",2.73070053620088,null,"COCC[NH+]1CC[NH+](CCn2ccc(Nc3ncc4c(n3)-c3c(nn(C)c3-c3ccccc3)C[C@H]4C)n2)CC1",4.8209799238478]
[null,null,"NCCc1c2[nH]ccc(Cl)c-2c2ccccc12",2.57345433694259,null,"N=C(N)N1CCC[C@@H](C[C@@H](CO)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1",3.72268174308958]
[null,null,"Cc1ccnc(CNC(=O)c2ccc3nc4ccccc4cc3c2)c1",2.02781709497537,null,"C=CC[N@H+](Cc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1)Cc1ccc2c(c1C(=O)O)OCO2",3.76749656133865]
[null,null,"O=C1NOCc2c1cc1cc[nH]c(=O)c1c2CCO",3.38960022557579,null,"C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O",4.00837063550008]
[null,null,"c1cc2c3c(cccc3c1)CNC2",2.20576164349995,null,"CCc1ccc(NC(=O)P(=O)(O)O)cc1",2.31686234957314]
[null,null,"CC(=O)c1cccc(C(=O)c2ccc3c(c2)C[C@@H]2CCCC[C@H]2C3)c1",2.90277297348079,null,"O=C(c1ccccc1)c1cccc(OCC[NH+](O)CO)c1",3.2018697682746]
[null,null,"OCc1cccc2c1OCCC2",2.17832485811113,null,"CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)nc1n2CCCN1Cc1nc(C)c2ccccc2n1",4.10041087103869]
[null,null,"CNC(=O)c1cccc(CCO)c1",1.6810128269319,null,"CC(c1ccc(O)cc1)c1ccc(O)cc1",1.83926539842525]
[null,null,"O=C1C=CC(c2ccccc2)C(=O)O1",3.03707788738072,null,"CC(C)=CCn1cnc(N)c2ncnc1-2",2.93039795396875]
[null,null,"NC1=CCc2cncc3c(C(F)F)c(Cc4ccccc4)cc1c23",3.09378129897329,null,"CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)c(CC)c(CC)n1",3.49010030467574]
[null,null,"C/C=C(\\C=C\\C1=CCCCC1)C(F)(F)F",3.42583593306282,null,"Cc1cc2cccc(NCC[NH+](C)C)c2[nH]c1=O",3.36849327214576]
[null,null,"Nc1cccc2cc(O)ccc12",1.86355966095534,null,"C[NH+]1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1",3.16419837411514]
[null,null,"OC1=CCCC2=C1c1csc3cccc(c13)N=C2",3.46019917054924,null,"CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2",2.91384485654655]
[null,null,"CNc1cc2c3c(cccc3c1)COC2=O",2.44565282317441,null,"Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O",3.02192529153096]
[null,null,"Cc1cccc2ccccc12",1.31068206706646,null,"CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1",4.10581613719984]
[null,null,"NC(=O)C1C=CN=CC(C(F)(F)F)=C1",4.2247312657591,null,"Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1",2.02238759026323]
[null,null,"C=C/C=C\\Cc1c(C(=O)Nc2ccc(C)c(F)c2)ccc2cnccc12",2.58041722335139,null,"CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@@H]2Cc3ccccc3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1",4.55022549753125]
[null,null,"CC1C=NC(=O)c2[nH]c(=O)[nH]c(=O)c21",3.93404357563983,null,"C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O",3.92569217590106]
[null,null,"c1csc(-c2cccs2)c1",1.96674321282936,null,"Nc1ccc(-c2cccc(C(=O)O)c2)cc1",1.53765616765602]
[null,null,"Cc1cccc(C(=O)NCc2ccncc2)c1",1.57508447822988,null,"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1",2.26702172510985]
[null,null,"C=CN[C@]1(O)Cc2c(C)cc(O)c3c2[C@H]1CC(O)=C3",4.77646624295884,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)S)[C@@H](O)[C@H]1O",4.72629373193044]
[null,null,"CNC(=O)C1C[C@@H]2CCCCc3cc(F)c(C(F)F)c1c32",3.80937994659573,null,"COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1",2.41510873032227]
[null,null,"NCc1cccc2ccccc12",1.50660046250673,null,"C[NH+]1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CC[NH2+]CC4)cn3)cc2)CC1",4.03777583146476]
[null,null,"Cc1cccc(C)c1-c1ccccn1",1.70858097030752,null,"CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc(=O)c3cnccc3[nH]2)=N1",3.3308398248195]
[null,null,"O=C(O)NCc1ccccc1O",1.78258212084839,null,"NC(=O)c1ccc2cccc(O)c2n1",2.05926046734894]
[null,null,"Cc1sc2c3c1N(c1ccc(C(C)C)cc1)CCC3C(=O)O[C@@H]2CO",3.80235231414013,null,"Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)O)C3)c3ccccc23)c1C",2.83781900911949]
[null,null,"C[C@@H]1CCc2cccc3cccc1c23",2.5197750262175,null,"O=C1C=CC(=NNc2ccccc2C(=O)O)C=C1",2.3768416703358]
[null,null,"c1cc2c(cn1)CSCC2",2.82418013590628,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1",4.10768001616139]
[null,null,"NC(=O)c1cc(O)cc2ccccc12",1.82690070403533,null,"Nc1ccc(C2c3ccc(O)cc3Oc3cc(O)ccc32)c(C(=O)O)c1",2.5142187413077]
[null,null,"Cc1ccc(N)c2ccccc12",1.61048862023136,null,"Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1",6.00770961088187]
[null,null,"C=CC1=C(C)CCNC1",3.53952093030248,null,"O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1",2.40510270409842]
[null,null,"Cc1ccc(C)c(C(=O)NCc2ccccc2)c1",1.41903262056204,null,"C/C(=N\\N=C1/N=CCN1)c1ccc(NC(=O)Nc2ccc(/C(C)=N/N[C@H]3N=CC[NH2+]3)cc2)cc1",4.32151213537034]
[null,null,"C/C=C/C[C@@H]1CCc2cc3c(c(C(N)=O)c2C1)CC=C(C)C3[C@H](C)c1ccccc1",4.19716469946378,null,"Nc1ccccc1",1.26336974037023]
[null,null,"NC(=O)c1ccc2c(c1)CCCN2",2.09870918867826,null,"Cc1ccc(F)c(C(=O)C[C@H](O)C(=O)O)c1F",2.84110811429837]
[null,null,"CS/C=C\\C=C\\C=C\\C(=O)NCCO",3.26732673953829,null,"N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[N@H+]2CC[C@@]([NH3+])(Cc3ccccc3)C(=O)N12)[C@H](O)c1nccs1",5.21075205343341]
[null,null,"Cc1cc(C(=O)O)c2c(c1C)C[C@@H](O)[C@@](C)(C(C)O)C2",3.93785388989287,null,"O=C(NO)C1=CN(c2ccccc2)[NH2+]N1",3.67382793096849]
[null,null,"COC(/C=C\\C(C(N)=O)c1cccs1)[C@@H]1CC=CCC1",4.25553651212894,null,"COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1",3.80506075208647]
[null,null,"CC/C=C1\\CCC=C(c2cccc([C@@H]3CCCCN3)c2)C1",3.49041617025971,null,"CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21",2.35996447819816]
[null,null,"N[C@H]1C=CC=C(O)/C1=C\\Cc1ccccc1",3.41941609476267,null,"Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1",3.41434444364972]
[null,null,"Cc1nnccc1NC(=O)c1ccccc1",1.92022138504732,null,"NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCC1CCCCC1)NC(=O)/C=C/C(=O)O",3.41729644914817]
[null,null,"CC(O)c1cccc([C@H](O)c2cc3c([C@@H](C)N)cccc3cc2O)c1",3.3734714248381,null,"O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1",1.81012528604991]
[null,null,"CCC#CC1=C(C)CCNC1",3.64499984001931,null,"COC[C@H](NC(C)=O)C(=O)NCc1ccccc1",2.19299080460358]
[null,null,"Cc1cccc2c1C(=O)N=CC2",2.75782165190557,null,"COc1ccc(C(SC[C@H]([NH3+])C(=O)O)(c2ccccc2)c2ccccc2)cc1",3.03823176942817]
[null,null,"C/C=C/[C@@H](C)C[C@H](/C=C/CC)CCOc1ccc2cc(-c3ccccc3)ccc2c1",3.37545996102377,null,"Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21",2.65991426549993]
[null,null,"Cc1cncc([C@@H]2NC(=O)C(c3ccccc3)=NC2=O)c1",3.18110284519768,null,"O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1",2.55523489509001]
[null,null,"C[C@@H]1CC[C@H]2Cc3cccc4c5c(cc(c34)[C@]2(C)CC1)[C@H](C=N)CCCC5",4.25870987316718,null,"O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1",3.04788103405108]
[null,null,"CC/C=C(\\C)O[C@H](CC)c1cc(C)c2c(c1)C[C@@H](CCC(=O)N1CCOCC1)CC2",3.75860825873012,null,"O=C1NC(=O)[C@@H](c2ccccc2)S1",2.69015363173899]
[null,null,"CCCc1cccc(C(=O)NCC(F)(F)F)c1",1.83140805341246,null,"O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O",3.90218367229555]
[null,null,"Cc1ccsc1-c1cccc(C(N)=O)c1",1.9877485034193,null,"COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O",2.72426873106879]
[null,null,"Cc1cccc(C(N)=O)c1",1.38568987949602,null,"COc1cccc(NC(=O)COc2ccccc2P(=O)(O)O)c1",2.09332703258921]
[null,null,"CNC(=O)C1=C/C(=C\\C(C)=N/C(C)=O)C(=O)N=C1C",3.58128186660144,null,"Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O",3.86550314234185]
[null,null,"CN1CC2=C3C(C=CC=C2)C(=O)NC(=O)[C@H]31",4.43994405880632,null,"CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F",2.58666803610223]
[null,null,"CC(C)c1ccc2c3c(cccc13)CC=C2",2.54399362585,null,"COc1ccc(OCCN2C[C@H]([C@@H](O)CO)[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1OC",4.67756603213374]
[null,null,"NC(=O)c1cccc2ccccc12",1.44336698493606,null,"O=CCOc1ccccc1-c1ccc(F)c(F)c1F",2.18054125121682]
[null,null,"Cc1cc2c(=O)[nH]ccc2c2c1CCCC2",2.39695951213763,null,"COc1ccccc1-c1ccc(C[NH3+])cc1Cl",2.38020888953286]
[null,null,"Cc1cccc(C(=O)NCC(=O)O)c1",1.51153362212938,null,"COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O",5.91613240905464]
[null,null,"CC1=CCN(C(=O)c2ccc(CN)c(C(N)=O)c2)C=C1C",3.04091892407589,null,"OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1",2.75988486816724]
[null,null,"Cc1ccc(Cl)c2c1C[C@@H]1CCCCN1C2=O",2.79502349891376,null,"CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21",2.8639572661339]
[null,null,"CCOC(=O)CC[C@@H]1CCc2ccccc2C1",2.36695364020104,null,"CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl",2.99295386307505]
[null,null,"Cc1ccncc1/C=C/CNc1ccn(C)c1",2.93942513757054,null,"C[NH+]1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3cccnc3)c2)CC1",2.86806459217875]
[null,null,"Cc1ccc2cnccc2c1N",2.11907006819516,null,"CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1",2.85626423648584]
[null,null,"C1=CC2=Cc3cccc4cccc(c34)C2C=C1",3.22777960751104,null,"C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](S)Cc1ccccc1)C(=O)O",2.9617355799925]
[null,null,"CC(C)c1c(O)ccc2ccc(Cl)cc12",2.01351135520166,null,"C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1C(=O)Nc1ccc2c(c1)OCO2",2.92155595043904]
[null,null,"Cc1cccc2c1CCCC2=N",2.51126237588747,null,"CCCNc1nc(C2CC2)nc(Cl)c1C",2.42582279985457]
[null,null,"Cc1ccc([C@@H](C)/C=C/C(C)(C)c2cc(C)c3c(c2)CCCC3)cc1",3.22022463676632,null,"CCCCCc1ccc(C(=O)N(Cc2ccc(N(C)c3ccncc3)cc2)C2CC[NH+](CCC(C)C)CC2)cc1",3.32804253608098]
[null,null,"CCCNCC(CS)c1ccc(C2=NCCCC2)cc1",3.14464883978559,null,"O=C(Nc1ccc2c(c1)C[NH2+]CC2)c1ccc(F)cc1",2.78846035772565]
[null,null,"c1ccc(-c2ccsc2)cc1",1.56657656007345,null,"CSc1ccc(/C=C2\\C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1",2.44090789009793]
[null,null,"C/C=N/CCCCCCCC",2.47159189957266,null,"CC(C)c1cc(C(=O)n2cc3ccccc3c2)c(O)cc1O",2.57312411380718]
[null,null,"OCCNCCCc1ccc(-c2ccccc2)cc1",1.63155608638166,null,"CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1",4.17136934930968]
[null,null,"c1ccc(Cc2ccc(C3CCCCC3)cc2)cc1",1.57054044150022,null,"N=C1C(=O)C(=O)[C@H]1[N@@H+]1CCc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCS(=O)(=O)C5)cc2C1",4.69005773517828]
[null,null,"Oc1ccccc1Cc1ccc(C(F)(F)F)cc1",1.74873142599191,null,"OC[C@H]1C[NH2+][C@H](O)[C@@H](O)[C@@H]1O",5.46468930781819]
[null,null,"CCC1=CC(C)C(/C=C/CC=C(C)C)=C1",4.21272061749063,null,"CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1",1.93619649716153]
[null,null,"O=C(NCc1ccccc1)c1cnnc(C(F)F)c1",2.22897202044759,null,"[NH3+]Cc1ccc(-c2cccs2)s1",3.15019035261662]
[null,null,"c1ccc2ccccc2c1",1,null,"C[NH2+][C@@]1(c2ccccc2Cl)CCCCC1=O",3.69977770011384]
[null,null,"COc1ccc2c(ccc3cnccc32)c1",1.79872490742689,null,"COc1ccc2c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(=O)oc2c1",2.07844719260725]
[null,null,"C=C/C=C/c1sc(-c2ccccc2)cc1/C=C/CNC1=CN=CC1",3.62467245729446,null,"N#C[C@@H](Cc1nc2nc(NC3CCCCC3)nc(N)n2n1)C(N)=O",3.48290872558811]
[null,null,"C[C@H]1CCC[C@@H](CCCCCOCCCN)C1",2.91749287173497,null,"CCC(=O)Nc1cc(/N=C2\\C=C(c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)CN(C)C2=O)ccc1C(=O)N1CCOCC1",3.1639761634946]
[null,null,"CC/C(=N/C)c1ccccc1",2.11444599386546,null,"COc1ccccc1N1CCN(c2nc(=O)c3c([nH]2)CCCC3)CC1",2.2709896977151]
[null,null,"C/C=N/CC/C(=C/[N+](=O)[O-])C1=N[C@@H](c2ccccc2)C=C1",4.09885361442845,null,"COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC",2.99501619850881]
[null,null,"C1=CC[C@@H](c2ccccc2)CC1",2.47516770925027,null,"C[NH+]1CC[NH+](Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1",3.7440075347307]
[null,null,"CCOCCNC(=O)C1=CCC(CNCCN)=CC=C1",3.04757814356957,null,"CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H]([NH3+])[C@@H]1NC(C)=O",4.39244733635932]
[null,null,"CCCCCCCCCC",1.2261106443371,null,"Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O",2.51653097316516]
[null,null,"CNCC/C=C\\CC1=CCCc2ccccc21",2.79415304337901,null,"Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1",3.360874343464]
[null,null,"C=CCC[C@H](CC1=CC=CC=CC1)c1ccccc1",3.30346630015816,null,"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",4.74049533307279]
[null,null,"CCNC/C=C/C=C/c1ccc(C)cc1",2.36092274313307,null,"Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1[C@H]2O",2.63507917161267]
[null,null,"C/C=C(F)/C=N/C(=O)C1=C[C@H]2[C@@H]3[C@@H]([C@@H](C)O)[C@@]32C=C1",6.14539605343661,null,"CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O",3.41932405481293]
[null,null,"NCCNCCCc1ccccc1Cl",1.8675313549229,null,"O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1",4.34861807190695]
[null,null,"C=C/C=C/c1cccc(CCCNCC)c1C",2.57055888953286,null,"C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.93391772289212]
[null,null,"O/C(=C\\c1ccncn1)c1ccncc1F",2.93768192016438,null,"O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O",4.0867146337179]
[null,null,"CNC/C=C/c1ccccc1",2.01142725937415,null,"COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC",2.38542576224705]
[null,null,"CCCC/C=C\\CCCC",2.06734409195023,null,"C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",4.5321501205081]
[null,null,"C1=NCC(c2ccncc2)=C1",2.96771502161191,null,"CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1",2.38265182876819]
[null,null,"CCCC1CCCCC1",1.6559244569297,null,"COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](CC(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C",3.64941494766575]
[null,null,"Cc1cc2c3c(cc(/C=C(/Cc4cnccn4)C(F)(F)F)cc3c1)C(=O)N=C2",3.38035301691193,null,"Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1",2.3583072033406]
[null,null,"c1ccc(-c2cnsc2)cc1",2.31490663000352,null,"CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F",4.25174585001414]
[null,null,"CCCN(C)/C=C/C1=CC(CNC)OCC1",4.32398385395999,null,"Cc1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)O",4.42616635033994]
[null,null,"CNCCCCCC1=CC=NC(=O)C1",3.08285673953829,null,"O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O",4.59800633682772]
[null,null,"CCNCCCCC/C=C/CCc1ccccc1",1.98932485995417,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C",3.99905692322483]
[null,null,"OC/C(=C\\CC(F)F)c1ccccc1",2.62858591113592,null,"COc1ccc(OCCN2CC[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC",4.17262327637085]
[null,null,"NCCNCCCCC1CCCCC1",2.04891698344073,null,"CC(C)[C@@H]1c2nn(-c3cccc(S(C)(=O)=O)c3)cc2CN1c1ncc(CO)c(C(F)(F)F)n1",3.6832610393944]
[null,null,"CCNC(=O)c1ccc(C2=CN=NC2=O)cc1",2.48347812030209,null,"CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(C)=O)CC(C)C",4.19117187886528]
[null,null,"c1ccc(-c2ccncc2)cc1",1.33169156140783,null,"O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1",3.0704746609189]
[null,null,"CC(C)Cc1ccc(C2CCCCC2)cc1",1.68253108404398,null,"COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)[C@@H]3C=NN(C(C)(C)C)C3=O)c2C)cc1",3.51502753448468]
[null,null,"C1=Cc2c(ccc3ccccc23)OC1",2.30862234393389,null,"COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1",2.86218271191688]
[null,null,"CCC1=C[C@H](/C=C/CNC)CCC1",3.98888918267454,null,"CNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)[C@H]2C(F)=CCC=C2Cl)c1",3.43043117770478]
[null,null,"CCNCCCc1ccccc1",1.46041760536388,null,"[NH3+][C@@H](CC(=O)N1CCCNC(=O)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F",4.05748743581296]
[null,null,"Cc1ccc(CN)cc1-c1ccccn1",1.82708267157672,null,"O=C(c1ccncc1)c1ccc(F)cc1",1.58929268946581]
[null,null,"CCCC[C@H]1C=CC=NC1",3.76596766305906,null,"CCNC1N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1",4.94810065662681]
[null,null,"C1=C[C@H](C2=CCN(C3=CCCc4ccccc43)CC2)CCN1",3.85042642810611,null,"Cc1nc(N)c(COP(=O)(O)O)c(CO)c1O",3.12704000841398]
[null,null,"C1=NCCCC1",3.40468439444,null,"COc1ccc([C@H]2[C@H](CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O",3.15861399725152]
[null,null,"CNCCCC1CCCCC1",1.94426043245107,null,"O=C(c1cccc(Cl)c1)[C@H]1C[NH2+]C[C@@H]1c1ccc2c(=O)nc[nH]c2c1",3.93397105040386]
[null,null,"CNCCCc1ccc(N[C@@H](C)c2ccccc2)cc1",2.1604212535787,null,"COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CC(F)(F)C[C@@H]21",3.87721287050153]
[null,null,"C1=CC2C[C@H](N3CCSC3)C[C@H]2c2ccccc21",4.00134977295883,null,"O=C(O)C(=O)/C=C(\\O)c1ccccc1F",2.27428888803468]
[null,null,"NCCNCc1ccc(-c2ccncc2)cc1",1.81132535107132,null,"CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@@H](c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C",5.94559976405986]
[null,null,"c1ccc2ccccc2c1",1,null,"Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1",2.22431095965032]
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[null,null,"CN(C)CCCCCc1cscc1F",2.6458012957513,null,"NC1=CCN([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)C(=O)N1",5.02690423997858]
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[null,null,"CC/C=C/C=C/C=C/Cc1cccc2c(Cc3ccccc3)cc(C(O)CC)cc12",3.24993041930741,null,"O=C(O)c1cccc(-c2nccs2)c1",1.90252750876906]
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[null,null,"CCCc1cc(-c2ccccc2)cc([C@@H](C)CN)c1",2.45090842470028,null,"CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1",5.89646978959693]
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[null,null,"CCC1=C(c2cnc([C@@H]3CCNC3)c(C#N)n2)C=C(c2ccccc2)CC1",3.59494003567851,null,"COc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1",2.36549730259618]
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[null,null,"Cc1ccc(-c2ccccc2)c2cc(Nc3cccc(O)c3)ccc12",1.92059854913765,null,"C[C@@H](NC(=O)[C@]1([S@](C)=O)[C@@H](C)C1(Cl)Cl)c1ccc(Br)cc1",4.02730208797434]
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[null,null,"C=C/C=C/[C@@H]1C=CC[C@H](c2ccncc2)c2c(-c3ccc(C(=O)O)cc3)cccc21",3.72204828993623,null,"O=C(NC1C[NH2+]CCCC1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1",3.63188595393963]
[null,null,"CC(C)[C@H]1Cc2cc(Oc3ccccc3)ccc2-c2ccc(C(=O)O)cc2C1",2.63864907712048,null,"CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1",3.75780325843785]
[null,null,"O=C1/C=C/C=C\\CCCCCCc2c(O)cc3cc(-c4ccccc4)cc(O)c3c21",3.12220999490423,null,"O[C@H]1[C@H](O)[C@@H](O)C[N@H+]2CC[C@H](O)[C@H]12",6.00779967354504]
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[null,null,"CC/C=C/CCOc1ccc2c(c1)C1=C(C=CC1)Cc1c-2cnc2c(C)cccc12",3.16648382294798,null,"CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CC[NH+](C)CC3)cc2)ncc1Cl",3.1607187658073]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"CC(C)[C@H]([NH3+])C(=O)O",4.24312719070796]
[null,null,"C=CCC(C(=O)O)c1c(CCc2ccccc2)cccc1Cc1ccccc1",2.71622172669313,null,"CCc1nnc(N)s1",2.5171258128324]
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[null,null,"CC1=C(C)C2=C(C1)c1ccccc1-c1cc(C(=O)O)cc3c1[C@@H]23",3.31525799182218,null,"Oc1ccc(-n2ccnc2)cc1",1.955136726243]
[null,null,"c1ccc(-c2csc3c2-c2cccc4c2C4CC3)cc1",2.93819425092618,null,"CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n1C1CCCC1",3.46209226348774]
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[null,null,"Cc1cccc(-c2ccccc2)c1C",1.35297020107675,null,"Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl",3.74490340933747]
[null,null,"C=C/C=C1\\C=Cc2ccc3cc(-c4ccccc4)cc4c3c2[C@H](CC4)C1",3.45255413880459,null,"O=C(O)CNC(=O)Cn1c2c(c3cc(Br)ccc31)CC[C@@H](C(=O)O)C2",2.9495228689689]
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[null,null,"c1ccc([C@@H](c2ccsc2)c2cccc3c2CCC2CCCc4cccc-3c42)cc1",3.28088807773464,null,"CCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1",2.57205049244058]
[null,null,"CC(C)/C=C/c1cc([C@@H]2c3ccc(C(C)C)cc3[C@@H](C)[C@@H]3CC=CC[C@@H]23)ccc1O",4.13608799478586,null,"COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1",2.59137603299117]
[null,null,"Cc1ccccc1-c1ccc([C@@H]2C=CCCC2)c2ccccc12",2.67200709728685,null,"NS(=O)(=O)c1ccc(C(=O)NCc2cccc(F)c2F)cc1",1.84677258795598]
[null,null,"C=C/C=C\\Cc1cccc2ccc(C(=O)NCC(C)C)cc12",2.3788342753009,null,"Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@H]4CCC[N@H+](C)C4)cc4nccnc34)cc21",4.18132252807769]
[null,null,"COc1ccc([C@H](C(=O)O)c2ccc(Oc3ccc(C)c(C)c3)cc2)cc1",2.35979461980191,null,"N=C(N)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO",3.04166483500857]
[null,null,"Cc1cc(-c2ccc3ccccc3c2)cc2ccccc12",1.68205801249172,null,"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21",4.83690123734065]
[null,null,"Oc1c(-c2ccc3ccccc3c2)cc2c3c1C=C[C@@H]1CC=CCCC1[C@@H]3CCC2",3.87156919791312,null,"NC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1",3.4277933444175]
[null,null,"C/C=C/CC1=CC=C(c2ccc(-c3ccc(CC)c(/C(C)=C/C)c3)cc2CC)CC1",3.14551186079248,null,"C/C(=N\\O)c1ccc(O)cc1O",2.33448338833091]
[null,null,"CN(C)CCOc1ccc(-c2ccc(C(=O)O)cc2)cc1",1.63675913542565,null,"Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12",3.89946042314333]
[null,null,"Oc1ccc2c3c4c(ccc5c4c(c2c1)CCC5)CC=C3",2.83742128792596,null,"COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1",4.08740398156343]
[null,null,"O=C(O)C1=CC2=CC=CC3=C(O)C(Cc4ccccc4)=CC(=C1)[C@@H]23",3.78717199531071,null,"C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CCC(=O)OC3)CC[C@]12O",4.6426360241395]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"S=CNCc1ccccc1",2.15509801389036]
[null,null,"CC1=C(Cc2ccc(C)cc2)C[C@H](C/C=C\\C(=O)O)[C@H]2CCCC[C@]12C",3.83047356597045,null,"CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1",3.49326228234876]
[null,null,"OC1Cc2cccc3c2C2=C(CCC3)c3ccccc3[C@H](O)[C@H]21",3.65897530631656,null,"CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)O",4.01367596456254]
[null,null,"CC[C@H]1CCCC(Cc2ccc3cc4c(ccc5ccccc54)cc3c2)C1",2.9033342376037,null,"C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(F)cc1",2.91503427868067]
[null,null,"O=C1CC(C(c2ccccc2)c2ccccc2)=CC=N1",2.55808346162351,null,"c1ccc(CN[n+]2cnn(Cc3ccccc3)c2)cc1",2.52472733385297]
[null,null,"C=CC/C=C(/c1ccc(C)nc1)c1cccc(CC)c1",2.4247465646222,null,"Nc1ncnc2c1ncn2CCOC[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O",3.96917188610846]
[null,null,"C=CCc1cccc(CCc2ccccc2C/C(=C/Cc2ccccc2)C(=O)O)c1",2.49933504069575,null,"CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1",3.25675768433367]
[null,null,"C=C/C=C/C(=O)c1cccc(-c2ccc(OC)cc2)c1",2.01485911522949,null,"O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1",3.52267068859814]
[null,null,"C=C/C=C/C(C(=O)O)c1c(C)cc(-c2ccc(O)cc2)c2c1[C@H](C)C(C(=O)O)=CC2",4.07201978505172,null,"COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",4.38717270785518]
[null,null,"CCCC/C=C/C1=CC(CC)=C(C)C[C@@]2(C)C1=CCc1cc(CC)cc(CC=O)c12",4.23641556519601,null,"OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O",3.54086553513731]
[null,null,"C=C/C(=C/CC1=c2nc3cccc(C=O)c3cc2=C(CC)[C@@H]2C=CCCC2=C1)CC",4.3807660124232,null,"CCCCCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1",3.78082975714203]
[null,null,"O=C(O)/C=C/C=C/c1cccc(-c2ccccc2)c1",1.97194516730074,null,"Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O",2.01762672897464]
[null,null,"Cc1cccc(-c2ccccc2)c1/C=C/C(=N)N",2.2927194983901,null,"C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O",3.94432283788947]
[null,null,"CC[C@H]1CC=C[C@@H](Oc2ccc3c(ccc4cc([C@H](C)C(=O)O)ccc43)c2)C1",3.56522676342445,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1",2.03078479091896]
[null,null,"CCc1ccc(-c2cccc3ncccc23)cc1C(=O)O",1.9156128512014,null,"c1ccc(-c2cncc(N3CCC[NH2+]CC3)c2)cc1",3.03478335647998]
[null,null,"CCCCc1cc(-c2ccccc2)cc2c(N)nccc12",2.02641764313078,null,"O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1",2.32162292927804]
[null,null,"c1ccc(-c2cc3cccc4ccc5cccc2c5c43)cc1",1.78919818236158,null,"CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12",2.8214992412646]
[null,null,"C/C=C\\C[C@H]1C[C@@]23C[C@@]4(C(=O)O)[C@@H](c5cccc(c52)[C@H]1C=O)[C@@]4(CCC)COC3=O",6.38393129197044,null,"CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O",3.14756546079501]
[null,null,"O=C(O)/C=C/C=C/C(c1ccccc1)c1ccc(-c2ccccc2)cc1",2.63536899762998,null,"CNC(=O)c1c(O)nnn1CCC(C)C",2.88171273418853]
[null,null,"CC(c1ccccc1)c1ccccc1",1.39758377518557,null,"C[C@@H]([NH3+])C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O",4.27863604024729]
[null,null,"CC/C=C/C1=CC(C)=C2CCCc3c(C(C)C)cc(-c4ccccc4)c(c32)C1",3.13896081389343,null,"CCCCCCCCCCCCCO[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",3.9721782977773]
[null,null,"C/C=C/C=C\\C=C\\[C@H]1C2=C(C(=O)O)CCC=C2CC[C@@H]1[C@H](C)CC",4.60144353825123,null,"O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1",2.30342480064034]
[null,null,"O=C(C/C=C/c1ccc2ccccc2c1)NCC1CCCCC1",2.1462983702589,null,"Cc1sc2ccccc2c1C[NH2+]CCCNC(=O)Nc1ccsc1",3.25025390289111]
[null,null,"Oc1ccc(C(Cc2ccccc2)Cc2cccnc2)cc1O",2.503337907039,null,"O=C(CCC[NH+](Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)NO",3.11896583566422]
[null,null,"CC1=CCN(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C=C1",2.3282677450018,null,"NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12",3.63094005073355]
[null,null,"NCc1ccc(C2=C3C=CC=C4C=CC=C(C=C2)[C@H]43)cc1",3.60808167894458,null,"Oc1ccnc2cc(Cl)ccc12",2.01191712701869]
[null,null,"C[C@H]1CC(C(=O)O)[C@H](c2ccc(C(=O)O)cc2)C(c2ccccc2)C1",3.22399080261992,null,"O=C(C[NH+]1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)n1cccc1",3.65792968001854]
[null,null,"C1=c2cccc3c2=c2c(cccc2=C(c2ccccc2)C1)CCC3",2.8485731886054,null,"O=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21",2.69167829849551]
[null,null,"O=C(O)c1cccc(-c2ccc3c(c2)[C@@H](c2ccccc2)CCCO3)c1",2.48128498953281,null,"[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1",3.11468566118013]
[null,null,"C=CC[C@@H]1[C@H]2CCC[C@H]3C=CC=C(C4=CC=CC[C@]41C/C=C\\C)[C@H]23",5.16667211770803,null,"NC(=S)Nc1ccc(C[C@H](C[N@H+](CC(=O)O)[C@H]2CCCC[C@@H]2[NH+](CC(=O)O)CC(=O)O)[NH+](CC(=O)O)CC(=O)O)cc1",5.78614622318173]
[null,null,"CCc1ccc2ccccc2c1-c1ccccc1",1.56436811104271,null,"CC(C)(C)n1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N",2.72717437782949]
[null,null,"CC(C)=CCc1cccc2cc3ccccc3cc12",2.04916894352451,null,"CC(C)(C)c1cc(-c2ccc(S(=O)(=O)CCO)cc2)cc([C@@H]2C[C@@H]2c2ccccn2)c1",3.27686841172882]
[null,null,"C/C=C\\C1=C2CC(=O)c3cccc4c(-c5ccccc5)cc(c2c34)CC1",2.76870600768228,null,"Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O",4.08323561599821]
[null,null,"CCCC1C=c2cccc3c2=c2c(c(O)ccc2=C1C)CC3O",4.27618387714188,null,"O=C(O)c1cccc2c1C(=O)N(c1ccc(O)c(F)c1)C2",2.25168924377434]
[null,null,"C=C/C=C\\CCC(/C=C/C=C/C=C/C=N)c1cc(C(=O)O)cc(-c2ccccc2)c1",3.76630751510656,null,"CC(C)([NH3+])[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO",3.5412674155175]
[null,null,"CC1=CC=C(c2cccc(C(=O)O)c2)[C@H]2CCC(=O)N12",3.20119221795914,null,"CC(C)[C@H](C=O)[C@H]1[C@H](NS(C)(=O)=O)CCN1C(=O)c1coc(C[NH+]2CCCC2)n1",5.17528490951378]
[null,null,"c1ccc2c(c1)ccc1ccc3cnccc3c12",1.83881029778678,null,"CC[C@@H](C)C(SC[C@H]([NH3+])C(=O)O)(c1ccccc1)c1ccccc1",3.78134007516328]
[null,null,"C=CC/C=C/c1ccc2c(c1)[C@@H](CC)[C@@H]1CC=C3C[C@H](CC=C)C(C(C)C)C=C3C21",4.9776260807807,null,"CCCCn1c(Cc2ccc(OC)cc2)nc2c(N)ncnc21",2.19995585688991]
[null,null,"CC(C)c1cc([C@H](/C=C/c2ccccc2)CCC(=O)O)ccc1-c1ccccc1",2.76383175518386,null,"COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(O)c1)NC(C)=O",2.96941811508656]
[null,null,"CCC[C@@H](C)c1cc2c(cc1-c1ccccc1C=O)c(C)c(C)c1cc(Cl)ccc12",3.02422270805315,null,"CCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C",3.01454514265849]
[null,null,"O=C(NC(c1ccccc1)c1ccccc1)c1ccc(-c2ccccc2)cc1",1.60802901806799,null,"CS(=O)(=O)Nc1ccc(F)c(F)c1",1.76313477263326]
[null,null,"C/C=C/CCC1=C2C=CC=C[C@@H]2c2cccc3c4c5c(cccc5c1c23)C(=O)CC4",3.86427080995125,null,"C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1",3.08296835507854]
[null,null,"C/C=C/CCC[C@H](CCc1ccccc1)Cc1ccc(CC/C=C/CC)cc1CC",3.08797498164163,null,"NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCCC[C@@H]1O",3.4182423989485]
[null,null,"Cc1ccc2ccc([C@@H](c3ccccc3)[C@@H]3CC(C)c4cc(O)ccc43)cc2c1C",3.49664368083808,null,"O=c1[nH]c(-c2cccc(O)c2)nc2ccccc12",1.99457489344753]
[null,null,"C=C/C(=C\\C)c1ccc(Cc2ccccc2)c(-c2cccc(-c3ccccc3)c2)c1",2.31164273903189,null,"Cc1cccnc1NCc1ccccc1O",1.87402640176973]
[null,null,"O=c1ccc2c(ccc3ccccc32)o1",1.71719046146126,null,"Cc1nnc(-c2ccc(-c3cc(C(=O)NC4CC4)ccc3C)c(C)c2)o1",2.19130556954795]
[null,null,"CC[C@H](C)CCc1cccc2c(-c3cccc(OC)c3)c(-c3ccncc3)ccc12",2.68030442461245,null,"O=c1[nH]cnc2c1N=NC2",3.97557599797524]
[null,null,"CCOc1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1",1.49264493944915,null,"CNC(=O)c1cnc(N)c2cc(-c3ccc(N4CCOCC4)cc3)sc12",2.45462087407904]
[null,null,"Cc1cc(-c2ccc(C(=O)O)cc2)ccc1O",1.6048289386327,null,"O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1cccc(C(F)(F)F)c1",1.95538969810175]
[null,null,"CC/C=C\\COc1ccc(C(Cc2cccnc2)C(=O)O)cc1-c1ccc(C)cc1",2.85934418773626,null,"COC1CCC(c2nsc(C)c2C(=O)N:C(=N)NCc2cc(Cl)c(N)c(Cl)c2)CC1",3.50507551559268]
[null,null,"CC(C)c1cc2c3c(c1CC1C=CCC[C@H]1C)C(C)CCC=C3Cc1ccccc1-2",4.21749860033719,null,"O=C(O)c1cccc(O)c1C(=O)O",1.87444970475995]
[null,null,"CC/C=C\\C[C@@H](c1cccc(-c2ccccc2)c1)c1ccccc1C/C(C)=C/CC",3.0451808171854,null,"CC[C@H](C)NC(=O)c1ccccc1C[N@@H+](C)Cc1ccc2c(c1C(=O)O)OCO2",3.904465291304]
[null,null,"CC(C(=O)c1ccccc1)C(C1=NC/C(=N\\CC(=O)O)C=N1)c1ccccc1",3.88409678196681,null,"CC1=CSC2C=C([C@H](C)Nc3ncnc(N)c3C#N)C(c3cccc(C[NH+](C)C)c3)C(=O)N12",5.00547444476192]
[null,null,"Cc1cc(NC(=O)c2ccccc2)ccc1O",1.43980985107132,null,"O=C(O)c1c(O)cccc1O",1.97158972621765]
[null,null,"CCc1cc(-c2ccccc2C)c(/C=C/Cc2ccccc2)cc1[C@H](C)C(=O)O",2.91171939957004,null,"COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O",2.66463271013787]
[null,null,"C=C/C=C/C1c2ccccc2Cc2ccc([C@H]3C=CC=CC3)cc21",3.84581716317932,null,"Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1",3.02668215913714]
[null,null,"COC1=CC2=CC=CC3=CC=CC(=C1c1ccccc1)[C@H]32",3.58517969383291,null,"Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O",3.52689518621688]
[null,null,"CC1(C)c2ccccc2[C@H]2c3ccccc3CCC[C@@H]21",2.95995053004306,null,"CCC(=O)Nc1cccc(C(=O)NC2CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC2)c1",3.54624005635336]
[null,null,"O=C(O)c1cc2ccccc2c2cc(/C=C/c3ccncc3)ccc12",2.14901646273091,null,"Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)s1",2.12670383263376]
[null,null,"Cc1cc(C/C=C/C(=O)O)c2c(ccc3cc([C@@H](C)[C@@H]4CC=CCC4)ccc32)c1C",3.74993405058532,null,"CCN1CNS(=O)(=O)c2cc(F)ccc21",2.94372636458252]
[null,null,"C=C/C=C/C(c1cccc(CC)c1)[C@@H]1c2ccccc2-c2cccc3c2[C@@H]1CCC3",3.81017230744404,null,"COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3nc(C)sc32)cc1",3.48170548562041]
[null,null,"CC/C(C)=C/c1cc2c(c3ccccc13)-c1cccc(Cc3ccccc3)c1CC2",2.53162980196896,null,"C[N@@H+](Cc1ccnc(NC(=O)Nc2cccc3c2[C@@H]2CCCCN2C3=O)c1)Cc1cn(CCNc2c3ccccc3nc3ccccc23)nn1",4.27140436799858]
[null,null,"Cc1c([C@H](Cc2ccccc2)c2ccncc2)ccc2ccccc12",2.51426324680494,null,"CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1",3.11895237382378]
[null,null,"C/C=C\\C[C@@H](c1ccccc1)c1ccc(C)cc1C",2.56291098880285,null,"O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O",2.90228000780615]
[null,null,"O=C1C[C@@H]2SCc3ccc4cc(C(=O)O)cc(c4c32)N1",3.51047959505573,null,"CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@@H](CO)Cc1ccccc1",4.10122341206428]
[null,null,"CC[C@H]1c2cnccc2[C@@H](c2ccccc2)[C@@H]1c1ccccc1",3.17961605055915,null,"Cc1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c(C)cc1C(N)=O",4.10944076910661]
[null,null,"C=C[C@@H](c1ccc(C)cc1)c1ccc(CCCCCCC)c(Cc2ccccc2)c1",2.77943652010317,null,"Cc1cccc(C[NH+]2CCC(CNC(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1",3.24967402805881]
[null,null,"C[C@@H]1CCC=C(c2ccc(-c3ccccc3)nc2)[C@@H]1NC(=O)c1ccccc1",3.03447487296118,null,"N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1",2.62925585688991]
[null,null,"Oc1ccc2c(c1)CCCC2c1ccccc1",2.34794688352914,null,"Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(C(=O)NC3CC[NH2+]CC3)c2)s1",3.08840873236249]
[null,null,"C=C/C=C/C1=CC=C(c2cccc([C@H]3CC=CCC3)c2)C[C@@H]1CC/C=C\\C(=O)O",4.20188885662757,null,"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(=O)O)c(F)c3)c(F)c2)ccn1",2.49106416934609]
[null,null,"C1=CCC(c2ccc3ccccc3c2)=C1",2.14218542649622,null,"CC(C)[C@H](NC(=O)Cn1c(-c2ccc(N)cc2)ncc(NS(C)(=O)=O)c1=O)[C@H](O)C(F)(F)F",3.58492034238396]
[null,null,"O=C(O)/C=C/c1cc(OCC2=CN=CC2)cc(O)c1O",3.16718804813869,null,"[NH3+]CCCNc1nc(-c2ccccc2O)nc2ccccc12",2.63088850141752]
[null,null,"N/C=C/Cc1cc(-c2ccc(C(=O)O)c(O)c2)cc(=O)n1N",3.01782489564829,null,"O/N=C(\\c1cccnc1)c1ccc(O)cc1O",2.41180119722517]
[null,null,"NC(=O)/C=C/c1cccc(-c2ccc(O)cc2)c1",1.94018556173852,null,"Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O",4.30184175403623]
[null,null,"Cc1ccc(-c2ccnc(Cc3ccccc3)c2)cc1",1.66544069760786,null,"COc1cccc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(OCC[NH+](C)C)cc2)CO3)n1",3.53055088233766]
[null,null,"N#C/C=C/C(=C\\Nc1ccccc1)C(=O)N[C@@H](CO)c1ccccc1",3.16249469171138,null,"O=c1c2ncn3c2ncn1[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OCC2=C(O)[C@@H](O)[C@H]3O2)[C@@H](O)[C@H]1O",7.41302067238221]
[null,null,"NS(=O)(=O)c1ccccc1C(=O)O",1.75290083598167,null,"C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2",4.40168267225025]
[null,null,"O=C(O)C/C=C/c1ccccc1",1.88786373335353,null,"[NH3+][C@@H](CC[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O",4.37089569288626]
[null,null,"O=C(O)C[C@H]1C(=O)N=CC(C(=O)Nc2ccncc2)/C1=C\\Cc1cccc(O)c1",3.84083994212743,null,"NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1",1.60326787075811]
[null,null,"O=C(O)C(/C=C1\\C=CCCC1)C(=O)O",3.45256034277715,null,"CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1",3.22401332121825]
[null,null,"CS(=O)(=O)c1ccc(O)cc1C/C=C/C=N",3.11036564887248,null,"O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O",5.35045113189706]
[null,null,"O=C1CC(c2csc(-c3cnccn3)c2)=CC=N1",3.2912551937713,null,"O[C@H]1[C@@H]2[C@@H](O)CCC[S@@H]2C[C@H]1O",5.90839574026071]
[null,null,"Oc1cccc(-c2ccccc2)c1",1.31802315081854,null,"O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1",5.3753829655794]
[null,null,"O=C1NC(c2cccnc2)=C2O[C@H]3C(=O)N[C@@H]4C(=O)OC5=C4C3=C2C1C=C5",4.80355281373591,null,"NC(=O)c1ccc2nc(N)sc2c1",2.06880898077805]
[null,null,"N=Cc1cc(-c2cc(O)cc(C(=O)O)c2)cs1",2.82299587807623,null,"Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1",2.45055306462889]
[null,null,"C=C/N=C(/CCCCc1ccnc(OC(N)=O)c1)NC",3.17713997121561,null,"N=C1N[C@@]2(c3cc(NC(=O)c4ccc(Br)cn4)ccc3F)OCC[C@H]2CS1",3.95474799884246]
[null,null,"NC(=O)/C(=C/Cc1cc(C(=O)O)ccc1O)C(=O)O",2.57924402044759,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1",2.20561482777209]
[null,null,"NC(=O)c1cc(-c2cccc(CC(O)C(=O)O)c2)ccn1",2.62295093538335,null,"COc1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1",2.14354811429837]
[null,null,"Oc1ccc(-c2ccncc2)cc1",1.57691343421935,null,"CCCC(CCC)[C@H]([NH3+])P(=O)(O)O",4.0891218419072]
[null,null,"Nc1cc(-c2cc3ccccc3c3ccc(O)cc23)ccn1",2.14415725141752,null,"CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1",2.85708204415345]
[null,null,"O=C(O)CCc1cc(-c2cc(C(=O)NCC(=O)O)ncn2)cs1",2.53981140758921,null,"CCc1nc(Nc2ccc(CCO)cc2)nc(-c2cccc(Cl)c2)n1",2.18356662079202]
[null,null,"O=C1C=C(Cc2ccncc2)CC(=O)N1",2.83238428159461,null,"Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cccnc2c1",2.50727210900628]
[null,null,"O=C(O)c1ccc2cc(-c3nccs3)ccc2c1O",2.19466176403733,null,"C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO",4.32324071649324]
[null,null,"O=C(O)c1cc2cc(C[C@@H]3C=NOOC3=O)c(=O)[nH]c2cc1O",3.91377866120088,null,"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O",4.28202472669858]
[null,null,"O=C(O)C1=C(Cc2ccc(O)c(C(=O)O)c2)CC=C1",2.77308474234108,null,"C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)OCC1(F)F",3.68689642976783]
[null,null,"O=C(O)/C=C/c1cc(-c2ccccc2)ccc1O",1.85937289205526,null,"N=C1CC[C@@H](C(=O)NNC(=O)[C@@H]2CC[NH2+]C2)N(C=O)C1",5.0596405546736]
[null,null,"O=C(O)C(=O)c1cccc(C2=CC(C(=O)O)C(=O)N=C2)c1",3.41699284519768,null,"Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cccnc23)cn1",2.40744484647432]
[null,null,"O=C1N=C2N=CC(C(=O)O)C=C2c2cc(O)c(O)cc21",3.99945495022688,null,"N=C1N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1",4.06790657826456]
[null,null,"C/C(N)=C/CC1=CC(C(N)=O)C=C(CC(O)C(=O)O)C1=O",4.46362829479925,null,"N/C(=N\\O)NCC[C@H]([NH3+])C(=O)O",4.4308257737664]
[null,null,"Oc1ccc2sc3ncccc3c2c1",2.21579353128313,null,"[NH3+]C[C@H]1CC[C@@H](C(=O)O)CC1",3.08857264398953]
[null,null,"O=C(O)Cc1ccccc1C(=O)O",1.61508634341542,null,"COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC",2.57380491857459]
[null,null,"NC(=O)C1=NC(=O)CC(c2ccc3c(c2)/C(=C/C(=O)C(=O)O)CC=CC3)=C1",3.61131057722263,null,"N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12",2.27116408979331]
[null,null,"O=C(O)CCc1ccccc1",1.22691646532948,null,"O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12",2.29660370747935]
[null,null,"C/C=C\\Cc1csc(CC(=O)NCC(=O)N[C@H](C)CCC)c1",3.13091596152351,null,"O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccs1",2.43370286947485]
[null,null,"C[C@H](/C=C/C1C(=O)OCc2ccccc21)C(=O)O",3.6846387017576,null,"COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2",4.63152833934206]
[null,null,"NC(=O)c1cc(-c2ccccc2)ccc1O",1.5827115522714,null,"O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCN4)c3)cc2)cc1",2.58053667423006]
[null,null,"CN1N=C/C(=C2\\CC=NC(=O)C2)CC1=O",4.23395729462809,null,"N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O",2.45528040036336]
[null,null,"O=C(O)C/C=C/c1ccnc2c3c(oc12)C1=CC=CNC1=NC=C3",3.90939610069331,null,"Nc1nccc2scc(-c3ccc4c(ccn4C(=O)Cc4ccccc4)c3)c12",2.53244638143564]
[null,null,"Nc1ncc(O)c(O)c1Cl",2.91916936667551,null,"Nc1ncc(C(=O)c2cccc(Br)c2)o1",2.54249136056215]
[null,null,"CC1NCC(c2cncc3c2CNOS3(O)O)=C[C@H](/C=C/CN)C1=O",5.31931912732694,null,"O=C[C@H](O)COP(=O)(O)O",3.81543643759487]
[null,null,"O=C(O)c1ccc2ccc(-c3cccnc3)cc2c1",1.77094936310493,null,"CC(C)Cc1ccccc1",1.19956112491727]
[null,null,"O=C(O)/C=C/C=C/c1cccc(C(=O)O)c1",2.18032959422945,null,"COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1",2.40219584223299]
[null,null,"Nc1ncccc1CCCCCCC(=O)NC(=O)O",2.24303704221827,null,"CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C",4.01099892451369]
[null,null,"CCCNC(=O)c1cccc(-c2cccc(CC(=O)NCC(N)=O)c2)c1",1.93697638092835,null,"O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O",2.00750069049633]
[null,null,"O=C(O)Cc1cc(-c2cc(C3C=CC(=O)N=C3)c(O)cn2)ncn1",3.90850487943426,null,"Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C",2.60253206278932]
[null,null,"O=c1[nH]ccnc1/C=C/c1ccccc1",2.35748696495776,null,"CCCCCCCCCCC=O",1.89110536231281]
[null,null,"NC(=O)CCc1cccc(CC(=O)O)c1",1.75268696495776,null,"C[NH+]1CCC(C)([C@]23NC(=O)c4ccccc4[C@H]2c2ccccc2N3)CC1",4.59850938061396]
[null,null,"C[C@@H]1CC(=O)NC2=CC=C(C3C=CC(=O)N=C3)CN21",4.80645016800815,null,"CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O",2.63315998406853]
[null,null,"CC(=O)c1ccc(C(=O)O)cc1",1.32961175371552,null,"NS(=O)(=O)c1cc2ccccc2o1",2.15950898077805]
[null,null,"C[C@H](NC(=O)NCCCc1cccc(CCCO)c1)C(=O)O",2.47144635244407,null,"O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO",3.43728852145972]
[null,null,"C[C@]1(CCc2ccc(=O)n(CC(=O)NCC(=O)O)c2)CC[C@H](O)CC1",2.73294153717998,null,"O=C1N[C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O",4.63754674343244]
[null,null,"O=C(O)c1ccc2sc3cc(O)ccc3c2c1",2.0727954279944,null,"CC[C@@]1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O",3.75795060278651]
[null,null,"O=C(O)c1ccc2c(c1)CCNC2",2.06862561279468,null,"Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1",4.01295107701665]
[null,null,"O=C(O)/C1=C/c2ccncc2CCNC1=O",2.93881616765602,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)[C@@H](O)[C@H]1O",4.9299385444152]
[null,null,"O=C(O)C1C=CC(/C=C/c2ccnnc2)=C1",3.88079402118407,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)S)[C@@H](O)[C@H]1O",4.72629373193044]
[null,null,"N=C(CCc1ccnc(/C=C/C(=O)O)c1)NC(=O)NCc1ccccc1",2.63200537303954,null,"CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1",4.27455908208168]
[null,null,"O=C(O)C(CCc1ccccc1)c1ncccn1",2.57868181052074,null,"O=c1c2ccccc2ncn1-c1ccccc1",1.63806288953286]
[null,null,"O=C(C/C=C/c1ccccc1)N1CCCS1",2.95045093034014,null,"O=C(c1cc(Cl)c(O)cc1O)N1CCC[C@@H]1c1ccc(C[N@H+]2CCC(F)(F)C2)cc1",4.18185950630607]
[null,null,"NCCC1=CS(=O)(=O)CC=C1",3.93665418245107,null,"[NH3+][C@H]1C[C@@H]([N@@H+]2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F",5.28921627367878]
[null,null,"Cc1cc(C(=O)O)ccc1CO",1.72546031140783,null,"O=C(O)CCc1ccc2c(c1)OCO2",1.79256827799983]
[null,null,"Cn1cc(-c2cccc(C(=O)O)c2)ccc1=O",1.88339882406641,null,"CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O",3.09301619538304]
[null,null,"O=C(O)c1nccc(O)c1C(=O)O",2.38586961426221,null,"CCCNc1nc(N)c(C(O)c2cccc([N+](=O)[O-])c2)s1",3.06028170461412]
[null,null,"O=C(O)CCc1ccncc1",1.67651894671906,null,"[NH3+]C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1",4.26973237801536]
[null,null,"CCNC(=O)c1cccc(/C=C/C(CC)C2C=CC(=O)N=C2)c1",3.87077914341407,null,"Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn(CC4CC[NH2+]CC4)nc23)ccn1",3.51169423614677]
[null,null,"Nc1sccc1C(=O)O",2.56821069953324,null,"O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2",4.38732448259105]
[null,null,"Cc1cccc2c1CC(=O)NC2=O",2.22745513462421,null,"CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1",3.01596441544403]
[null,null,"Oc1cc2cccc(-c3ccncc3)c2cc1O",2.01257755616942,null,"C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1",3.31431683216433]
[null,null,"Oc1ccc(-c2ccsc2)cc1",1.81532617679245,null,"CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C",2.97015463396161]
[null,null,"O=C1C=CC2Cc3cc(C(=O)O)cnc3C[C@@H]2N1",3.88073716329606,null,"CC1CCN(c2ccc(CO)cc2NC(=O)c2ccc(C#N)o2)CC1",2.48220009858184]
[null,null,"O=C(O)C(CCc1cccnc1)c1ncc[nH]1",2.97316086155112,null,"O=C1c2cnn([C@@H]3CCS(=O)(=O)C3)c2NCN1Cc1ccc(Cl)c(Cl)c1",3.41324931486141]
[null,null,"Nc1nc[nH]c(=O)c1[C@@H]1CC=C(/C=C/C(=O)O)C1",3.81873695844973,null,"O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1",2.17880884817242]
[null,null,"O=C(NCc1ccccc1)c1cc(/C=C/C=C\\CC(O)C(O)C(=O)O)ccn1",3.31593648741958,null,"CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1",4.25183391987531]
[null,null,"CNc1ccc(-c2cc(C(C)=O)ccc2O)cc1",1.83895296445345,null,"Cc1cc(=O)[nH]c2cc(-c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3Cl)ccc12",3.36579174293497]
[null,null,"CC1COC(=O)c2ccc(C3=CC(=O)NC(=O)C3)cc21",3.49935925092618,null,"Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1",2.29510491937463]
[null,null,"O=C(O)c1ccc(O)c(/C=C/[C@H]2NC=CNC2=O)c1",3.66509947453095,null,"OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O",3.64559108810423]
[null,null,"O=C(O)CNC(=O)c1cc(-c2cccc(/C=C/C(=O)C(=O)O)c2)ccn1",2.3786583356175,null,"CC[C@H]([NH2+]C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H]([C@@H](O)[NH2+]C(c3ccccc3)c3ccccc3)N2C1=O",4.79765032694745]
[null,null,"O=C(O)/C=C/c1cc2c(=O)[nH]c(=O)[nH]c2cc1C(F)(F)F",2.69245213691568,null,"Cn1c(S)nnc1C(F)(F)F",2.99324319344008]
[null,null,"CC(=O)NCc1cc2c(ccc3cc(O)c(O)cc32)cc1O",2.35924189438726,null,"Cc1cccc2c(C#N)c(C(=O)NC3CC[NH+](C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12",3.79327611398818]
[null,null,"Oc1ccc(-c2cccnc2)cc1",1.56533003340963,null,"O=C(O)Cn1cc(Br)c(C2CC2)n1",2.64836150825058]
[null,null,"O=C(O)c1c(Cl)ccc(C(F)(F)F)c1F",2.29023473823711,null,"O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12",1.89538362043217]
[null,null,"O=C(O)/C1=C/c2ccc(O)cc2C/C=C\\C1",2.82776385996371,null,"Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2nc(C(C)(C)C)no2)NC(=O)c2cc(C)on2)cc1",3.41553406145798]
[null,null,"C/C(=C/Oc1ccc(O)c(CC2=CC=CCC2=O)c1)C(=O)O",3.14851352112118,null,"COC1Cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3C[NH2+]C[C@H]3C(C)(C)O)c2CC1OC",4.88090378815765]
[null,null,"O=C(O)CC=C=C(Nc1ccccc1)C(F)(F)F",2.92152908376271,null,"CC(C)C[C@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@H](CO)CCCNC(=N)N)C[C@@H]2CC[C@@H](O)C[C@@H]21",4.5097945195533]
[null,null,"NC(=O)c1cc(C/C=C/C(=O)O)ccc1O",2.33378962024994,null,"NS(=O)(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1",2.54463776900192]
[null,null,"NC(=O)[C@@H]1CCc2c(O)c(OP(=O)(O)O)cc(C(F)F)c2C1",3.63187364296022,null,"CC(C)Oc1ccc(C[NH3+])cc1Cl",2.75212854121761]
[null,null,"CCOC(=O)c1cncc([C@@H]2C(=O)O[C@H](O)C(=O)C2O)c1",3.90397931692675,null,"COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1",3.6143644733971]
[null,null,"NC(=O)c1cc(-c2ccc(O)c(CC(C(=O)O)C(=O)O)c2)ccn1",2.45561339570599,null,"O=C(O)c1cccc(Cn2cc(-c3cccc4c3NC(=[N+]3CCOCC3)CC4=O)nn2)c1",3.28237216423216]
[null,null,"O=C(O)CCC(=O)c1ccc(O)c(O)c1",1.89698811880391,null,"CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC",5.06277585200958]
[null,null,"Nc1ncc(C(=O)O)cc1Br",2.26172871826009,null,"OCC1C=C(O)C(O)=CO1",4.33438782221025]
[null,null,"CC(CC(=O)O)c1ccncc1",2.42502225470481,null,"CCOc1ccc(Nc2c(C)c(N[C@H]3CCC[NH2+]C3)nc3ccnn23)cc1",3.78039612136497]
[null,null,"O=C(O)c1ccncc1C(=O)O",1.9278910806386,null,"Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)[C@H](C)C(=O)NO)ccc1F",3.28405938049183]
[null,null,"N=CCc1ccc(C2=CCC(=O)N=C2)cc1",3.29172807401053,null,"COc1ccc(-c2nc3cc(F)ccc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1",3.33069218996006]
[null,null,"C/C(=C\\C1=CC=CC1C(=O)O)C(=O)O",3.75381234684018,null,"CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C",4.35913731985021]
[null,null,"Nc1cc(-c2ccc3ccc(C(=O)O)c(C(=O)O)c3c2)ccn1",2.21270467681998,null,"C=CCNC=S",4.14681227905539]
[null,null,"O=C(O)CNC(=O)c1cc(CC/C=C\\CCC(O)C(=O)O)ccn1",3.02249671407021,null,"O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(C(=O)O)CC3)c2c1",2.7084191397124]
[null,null,"CC1=C(O)C(C(=O)NCc2ccccc2)C=C(c2ccccc2)C1",2.93398804882242,null,"Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1",3.64927543385656]
[null,null,"Cc1cc2cc3cc[nH]c(=O)c3cc2cc1C(=O)O",2.30817143989606,null,"O=C(NCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1[C@@H](O)CO",3.22424727371402]
[null,null,"C/C(O)=C\\CC1=CC=NC(=O)C1",3.91163386910014,null,"C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O",3.41168788457318]
[null,null,"O=C(O)CNC(=O)c1cc(O)cc(C/C=C/C2=C[C@H](C(=O)O)C(=O)NC2=O)c1",3.60770676942817,null,"NS(=O)(=O)c1ccc(-n2cc(COc3ccccc3)nn2)cc1",2.02891180094586]
[null,null,"O=C1Oc2ccccc2C[C@@H]1O",2.85474146490638,null,"Nc1ncccc1OCc1ccccc1",1.60541423768503]
[null,null,"NC(=O)c1nc(-c2cc(-c3ccccc3)c(-c3ccccc3)s2)cc(=O)[nH]1",2.5424088020747,null,"[NH3+]C1(C(=O)O)CCCC1",3.86968569953324]
[null,null,"C=CC/C=C(\\O)c1ccc(SCC(N)C=N)cc1",3.80813634306512,null,"C[N@+]1(C[C@H](O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2",4.51897664937751]
[null,null,"Nc1cnc2c(c1)-c1cc(-c3ccccc3)sc1CC2=O",2.72287010214717,null,"CS(=O)(=O)c1cccc(-c2cc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H]([NH3+])C3)ncn2)c1",3.73453499223249]
[null,null,"c1ccc2c(c1)CCc1ncccc1-2",1.9665102560218,null,"COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)c(C)c3)n2)cc(OC)c1OC",2.3451328061366]
[null,null,"Nc1ncnc2c(O)c3ccc4ccccc4c3cc12",2.27394682987419,null,"C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(CO)c2c(=O)[nH]c(=O)[nH]c21",3.33803417134939]
[null,null,"C=C/C=C/c1nc(C)cc2cc3ncc(N)nc3cc12",3.17226883182868,null,"CCCCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1",3.18861096468342]
[null,null,"CN(C)Cc1ccc2c(c1)CNC1=NCC(N)=CC12",3.97201868111054,null,"C[C@@H]1C[C@H]2C[N@H+]1CCn1[nH]c3c(cccc3c1=O)[C@@H]1Nc3c(cccc3O2)NC1=O",6.89235039168859]
[null,null,"NC1=C[C@@H]2C(=NCc3ccccc32)NC1=O",3.89774652954528,null,"O=C(O)c1c(CN2C(=O)Cc3cc(Cl)ccc32)ccc2c1OCCO2",2.57655286131207]
[null,null,"c1ccc2c(c1)Cc1[nH]ccc1N1O[C@H]21",3.86326100995421,null,"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC[NH2+]CC1",3.11101267286779]
[null,null,"NC(=O)C1=CN2C(=NCc3cnccc32)N=C1",3.74355323804149,null,"CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H]([NH+](C)C)C1",4.15864474026545]
[null,null,"O=C(O)CCCC[C@@H](NC(=O)c1ccc(/N=C/C2C=CN=NS2)cc1)C(=O)O",3.92971896064256,null,"OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O",4.2233823371381]
[null,null,"C1=CC2=CC(c3cccnc3)=C[C@@H]2C=C1",3.64837772818481,null,"Cc1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)C[N@@H+]23)cc1",4.85391887791267]
[null,null,"N=Cc1cc(Cc2csc(Cc3ccccc3)c2)ncn1",2.86433419115177,null,"C[C@H]1C[NH2+]CCN1S(=O)(=O)c1cccc2cnccc12",3.74525935214075]
[null,null,"COc1ccc(-c2ccc(OC)c(OC)c2)cc1O",1.64074502480173,null,"CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc1ccccc1",3.40035092958767]
[null,null,"COc1ccc2cc(OC(N)=O)ccc2c1",1.78794232150217,null,"C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(NC(=N)N)cc1",3.10465373790091]
[null,null,"Cc1ccc2c(c1)CN(c1cncnc1)NC2=O",2.83393672776706,null,"CC(C)CCn1nc(N2CCCC2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O",3.36527560125086]
[null,null,"Cc1ccc2c(C(=O)NCCCN)cc3c-2c(c1)C=C1C=CC=CC13",3.4002216147883,null,"O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1",1.9231553283406]
[null,null,"Nc1nnc2n1cc1ccccc1[n+]2[O-]",3.397143136693,null,"CCCCCc1ccc(-c2ccc(S(=O)(=O)CCO)cc2)cc1CCc1ccccn1",2.34829575200343]
[null,null,"Cc1ccc(C(=O)O)cc1",1.16156680257294,null,"O=S(=O)(c1ccc(F)cc1)N1CCOc2cccc(Nc3ccccc3F)c2C1",2.23582803551566]
[null,null,"NC(=O)c1cc2ccccc2c(=O)o1",2.05939182829568,null,"CC(C)CCn1nc(-c2cccs2)c(O)c(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O",3.28954290894317]
[null,null,"C=C/C=C/C1=NC=CN2C(=O)N/C(=C(\\C)O)C=C12",4.42858250291499,null,"O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1",3.00029281718853]
[null,null,"COC1=CC/C(=C(O)\\C=C\\C=N)CC1",4.03011845551462,null,"CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O",4.14695035125714]
[null,null,"Oc1ccc2c(-c3ccccc3)cncc2c1",1.86380781260978,null,"O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12",2.18926420736297]
[null,null,"O=C1Cc2cc3c(ccc4ccccc43)cc2N1",2.10622036067986,null,"c1cc2cnc3sccc3c2cn1",2.46944566716858]
[null,null,"O=C(O)C1=C(Nc2cccnc2)C=C2C=CC=CC21",3.57244600045786,null,"CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.79491388396992]
[null,null,"C/C=C/Cc1nccc2cc(N3CCOCC3)ccc12",2.52696247074997,null,"C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O",6.08367643802226]
[null,null,"O=C1Cc2c(ccc3ccccc23)C(=O)O1",2.29371536498044,null,"Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1",2.2561434950582]
[null,null,"c1ccc2c(c1)ccc1nnccc12",1.89306959668114,null,"C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO",4.45605476255516]
[null,null,"NC(=O)c1ccc(C(=O)O)cc1",1.37813386910014,null,"COc1c(C[NH3+])cc(C[NH3+])cc1OCCC[NH+]1Cc2ccccc2C1",4.28493008233048]
[null,null,"CN1CCN(C(=O)c2ccc(C(=O)Nc3cncnc3N)cc2)CC1",2.10003065112788,null,"C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])OC[C@]1(C)O",7.06888076284043]
[null,null,"O=c1[nH]ncc2ccccc12",1.88210850937415,null,"CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CC2SC(=O)NC2O)cc1",3.53220601968683]
[null,null,"N=CC/C=C(\\O)c1ccc2cnccc2c1",3.00223208738846,null,"COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12",3.64353699915716]
[null,null,"CCc1cccc(-c2ccc(OC)c(O)c2)c1",1.64924735107132,null,"CC(C)NC(=O)COCCOCCNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccc(OCc2ccccc2)cc1",3.71949035374388]
[null,null,"NC1=NC2=NCc3ccccc3N2C=N1",3.44576004188084,null,"O=C(O)/C(O)=C/C(=O)c1ccccc1",2.04433362212938]
[null,null,"O=C(O)c1ccc(C(=O)O)cc1",1.29664925371553,null,"CC(=O)N[C@H]1[C@H]([NH2+]OC(=O)Nc2ccccc2)O[C@H](CO)C(=O)[C@@H]1O",4.49527458666196]
[null,null,"c1ccc2sc(-c3cnccn3)cc2c1",2.1575085034193,null,"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",2.59443239458172]
[null,null,"N#C/C=C/C1=C(O)C=C2C=C(C(=O)O)CC=C21",3.97271862766707,null,"[NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1",3.29979006208243]
[null,null,"COc1ccc2c(ccc3[nH]c(=O)ccc32)c1",1.85316045939157,null,"CCn1c2ccc(C[NH2+]C)cc2c2ccc(-c3cc(C)cs3)cc21",3.0954608976355]
[null,null,"CC1=c2ccnc(N3C=CC=NC3N)c2=CC1C",4.7206095614861,null,"O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccccc2CN1",5.88932958905689]
[null,null,"CC(C)COC(=O)c1ccc2c(c1)CN1C(=N2)CN2C=CC(N)=NC21",3.95335647394323,null,"C[C@H](O)[C@H](CCc1cccc2nc(-c3ccc(Cl)cc3)oc12)n1cnc(C(N)=O)c1",3.47938997818713]
[null,null,"CC(=O)N/C=C\\Cc1ccsc1",2.98040264738068,null,"N=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H]1C(=O)N1CCOCC1",3.52794221438092]
[null,null,"CN(Cc1ccccc1)C(=O)c1ccc(C2C=C(O)C=NC2=O)cc1",3.0289287382986,null,"C[C@@H](/C=C/C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1",3.19161314560795]
[null,null,"C1=CNC2=N[C@@H]3CCc4ccccc4C3=CC2=N1",3.89028259947537,null,"NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1",1.95208640139845]
[null,null,"Nc1ccnn2c(=O)c3ccc4ncccc4c3cc12",2.51498449565668,null,"N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O",3.25614536647]
[null,null,"COC(=O)c1ccc2[nH]c(=O)c3c(c2c1)CNC=N3",2.9738925332681,null,"Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1",2.27837560125086]
[null,null,"O=C(O)c1ccc(-c2ccccc2)cc1",1.20488159823146,null,"CCC(C)(C)c1nn(CCO)c2c1N[C@H](c1ccc(-n3ccnc3C)cc1)CNC2=O",3.7002704349992]
[null,null,"O=C(O)C1=Cc2c(ccc3ccccc23)N[S@]1=O",3.53837460550855,null,"Cc1c(C)n(Cc2ccc(C(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@H](C)c3cccc(C4CC4)c3)cc12",2.9741159608831]
[null,null,"C1=CN2C(=NCc3sc(-c4ccccc4)cc32)N=C1",3.26620117024516,null,"CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O",3.44530105369778]
[null,null,"N=CNC1=NC(=O)c2ccccc2C1",3.26468097030752,null,"CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)C[NH3+])O1",4.74564291056682]
[null,null,"C[C@@H](O)C(=O)Nc1ccccc1",1.92346001694257,null,"CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C[NH3+])c2)c(F)c1",2.88430825683689]
[null,null,"Nc1cccc(-c2nccc3c2=CC(c2ccccc2)C=3)n1",3.35599589556173,null,"C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)C[N@@H+]1CCN(C(=O)/C=C/c2cccnc2)C[C@H]1C(=O)NC(C)(C)C",5.0758669656407]
[null,null,"Cc1c(O)ccc2ccccc12",1.63516328086485,null,"O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1",2.47019386193329]
[null,null,"NCCC(=O)Cc1ccccc1Cc1ccccc1",1.91118320925878,null,"COc1cc(N)c(C(N)=O)c(OC)c1",2.06959202020357]
[null,null,"NC/C=C/C=C/C/C=C(\\c1ccccn1)[N+](=O)[O-]",3.4047122585711,null,"CC(C)(C)c1cc(Br)c(O)c(C[NH2+]CCCc2ccccc2)c1",3.04461837874306]
[null,null,"CC1C=NC(=O)c2ccccc21",3.13674689477063,null,"O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",4.54079569683018]
[null,null,"CC1=NC(c2ccc(-c3ccccc3)s2)=NC1",2.76031304337901,null,"CC[C@@H](CC(=O)N[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)n1c(N)nc2cc(Cl)ccc21",4.33061100620112]
[null,null,"COC1=CC2=CN(CCO)C=CC2C=C1",4.19623010743347,null,"COCCCC[C@@](O)(c1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]([NH3+])[C@@H](O)C2)C1",4.15096579408975]
[null,null,"CCNC(=O)c1ccc2c(/C=C/C=N)ncnc2c1",2.86406176403733,null,"Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cccc(N)c2C)cc1",3.28719886431546]
[null,null,"C1=CC2=c3ccc4nccnc4c3=CO[C@H]2C=C1",4.04504413793691,null,"O=c1[nH]c(-c2ccc(N3CCCCC3)cc2)nc2ccccc12",1.97992868700098]
[null,null,"c1cnc2c(ccc3c(-c4ccsc4)ccnc32)n1",2.42152991518443,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3C(F)(F)F)n2)cc1",2.15816401851818]
[null,null,"O=C(CO)NCc1cccc(C(=O)O)c1",1.72396126139303,null,"CCCNC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1",3.82449898357331]
[null,null,"NC(=O)Nc1cc2c(cnc3ccccc32)nc1N",2.35261048198605,null,"Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2",3.13284176366824]
[null,null,"C/C=C/C1=C2C=CC=C[C@H]2C=CO1",4.60587763874194,null,"CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)O)C(=O)NCC(=O)O",3.6509912267678]
[null,null,"O=C(O)c1ccc2c(c1)CCC(C1CCCCN1)=C2",3.07980991654177,null,"N#Cc1cnn2c(Nc3ccccc3)nc(NCC3CCCCC3)nc12",2.50985925969343]
[null,null,"Clc1ccc2c3c(ncnc13)CC=C2",2.93235900970714,null,"[NH3+]Cc1ccc(Oc2ccccc2)cc1",2.14306039153119]
[null,null,"Cc1nccn1-c1ccc2c(c1)CC(=O)N(c1ccnnc1)C2",2.83443437687739,null,"Cc1ccccc1-n1ncc2c(=O)nc(C[C@H](C)C(F)(F)F)[nH]c21",3.25917363714713]
[null,null,"O=C(O)[C@H](C1=CC2=C(C=CCC2)C1)c1ccccn1",3.81377690954877,null,"C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Cn1ccc2ccccc21",2.56771211781189]
[null,null,"O=C1COc2cc3c(cc2O1)-c1cc(O)ccc1CC3",2.62913887231451,null,"O=C(O)c1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(F)cc2)cc1",2.12074968114271]
[null,null,"c1ccc2c(c1)ncc1nc3nccnc3cc12",2.36191799009448,null,"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCC[NH+]2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1",3.57296973361425]
[null,null,"Cc1ccc2sccc2c1",1.88594788126437,null,"O=C(c1ccc(Br)s1)[C@H]1C[NH2+]C[C@@H]1c1ccc2c(=O)[nH]cnc2c1",4.32301407306674]
[null,null,"C/C=C/C(O)C1=C[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]1CO",3.89333709093019,null,"CC(C)[C@H](NC(=O)CCc1ccccc1)[P@](=O)(O)O[C@H](C(=O)O)c1cccc(NC(=N)N)c1",3.69104257185222]
[null,null,"CCC/C=C\\Cc1ccc2c(c1)NC(N)=NC2",2.9916307890619,null,"Cc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(F)cc4)CC3)nc12",3.82894138481279]
[null,null,"CN(C(N)=O)c1cc(O)c2ccc3ccccc3c2c1",2.20600782835846,null,"CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1",2.21839456222873]
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[null,null,"NC(=O)CC(=O)O",2.35920729693132,null,"O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccccc2)C1=O",2.90446705434875]
[null,null,"C[C@H]1CNc2ccccc2O1",2.64096254183197,null,"Nc1nc2c3c(F)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1",2.58734775883207]
[null,null,"CC[C@@H](N)C1=NC2C=CC=NC2=N1",4.7853490133005,null,"CC(=O)N[C@H]1C(=O)N[C@H](CO)[C@@H](O)[C@@H]1O",3.89757797687864]
[null,null,"CCCCOC(=O)Nc1ccncc1",1.82917058569214,null,"COC(=O)N[C@@H]1CO[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@H]12",4.28100326654196]
[null,null,"CC[C@H](N)C(=O)O",2.66127416875565,null,"COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C",3.21657962471075]
[null,null,"CCNC(=O)CNC",2.0445281105347,null,"Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccccc2)C(F)(F)F)cc(N2CCC3(CC2)C[NH2+][C@H](C(=O)O)C3)n1",4.66985802478831]
[null,null,"CCCc1cccn(CC)c1=O",2.14603946350573,null,"C[NH+](C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1",2.91319082546929]
[null,null,"CCNC(=O)[C@@H](N)CC",2.4821023156031,null,"CCc1ccc(S(N)(=O)=O)cc1",1.51785021525399]
[null,null,"O=C(O)[C@H]1C=CCCC1",3.32448184737568,null,"NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1",2.26084713713791]
[null,null,"CC/C=C/NC(=O)C(=O)NCC",2.89666319602322,null,"CCOC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCN(C(=O)OCC)C2",2.41349887864513]
[null,null,"C[C@H]1NC(=O)[C@@H](N)S1",4.88280149619049,null,"CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(=N)N2)c2cc(C4=CCOCC4)ncc2O3)c1",4.61901584964635]
[null,null,"CC[C@H](N)C(=O)NCCO",2.55479078079013,null,"Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1",2.77623533549417]
[null,null,"CC[C@@H](C)C(=O)O",2.51004158957013,null,"C[C@]1(c2ccccc2)CC(=O)N(CCOc2ccc(F)c(C#N)c2)C1",2.98646980005374]
[null,null,"CN1CC=NCC1=O",3.82960273590932,null,"CCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1",3.12454129126562]
[null,null,"CCCCOC(=O)Nc1cccc(CN)c1",1.78218847534833,null,"O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1",1.74850791788349]
[null,null,"CC[C@H](N)C(=O)O",2.66127416875565,null,"Oc1ccccc1S",2.22949084779743]
[null,null,"CNC(=O)c1ccccn1",1.70816002601617,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N",4.37423611965887]
[null,null,"CCC1=CCN=C([C@@H](N)CC)O1",4.37985582113838,null,"[NH3+]C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(-c2ccccc2)cc1",3.62234852122727]
[null,null,"CCNC(=O)COC1CCCC(O)C1",3.00475853601403,null,"O=C(CCc1ccc2ccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc3c(=O)c2c1)NCc1ccccn1",3.34254641814583]
[null,null,"CCCCC(=O)NCC",1.61704339184094,null,"[NH3+]Cc1ccccc1-c1ccccc1",2.15772073578594]
[null,null,"CC[C@H](N)C(C)N1C=CC=CC1",4.217642319691,null,"O=C(O)c1cccc(-c2cccc(O)c2)c1",1.58136385996371]
[null,null,"O=C(O)CNc1ccncc1",1.93174822711608,null,"O=C(O)c1cncc(-c2ccccc2)c1",1.60190234957314]
[null,null,"OC[C@@H]1OC[C@@H]2CNCCN[C@H]21",4.24540132962018,null,"CCC(=O)Nc1ccc(N2CC[NH+](Cc3ccc(-c4nc5c(cc4-c4ccccc4)C(=O)N=CC5)cc3)CC2)cc1",3.50519772558719]
[null,null,"CCCNC(=O)C(=O)O",1.93671496374729,null,"OC[C@H]1O[C@@]2(CC(c3ccccc3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O",4.38766354651114]
[null,null,"CC[C@H](N)Cc1cccnc1",2.41571730299822,null,"Oc1ccccc1",1.17656127883177]
[null,null,"CCCNC(=O)C(=O)O",1.93671496374729,null,"Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1",2.67845863430495]
[null,null,"CNC(=O)COCCO",2.17590300722555,null,"O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O",2.6652078043482]
[null,null,"CCCCC(=O)O",1.48590820190869,null,"NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O",5.19053574215785]
[null,null,"C[C@H](N)C(=O)Nc1ccccc1",1.85498029666285,null,"CC(=O)N(C)Cc1c(Cl)cccc1Cl",1.96940948382103]
[null,null,"C1=CCC2=C(C=COC2)NC1",4.20627865797555,null,"[NH3+][C@@H](Cc1o[nH]c(=O)c1Br)C(=O)O",4.61601340916347]
[null,null,"O=[P@H](O)C1CCCCC1",4.28866707814491,null,"Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc1cc-2nc(N)n1",4.5216441804615]
[null,null,"CCCNCC(=O)NCC",1.89873090513705,null,"O=[N+]([O-])c1cccc(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)cc23)c1",3.60209706465374]
[null,null,"CCNC(=O)CCCN",1.88822031491786,null,"Cc1noc(C)c1-c1cc(O)cc([C@H](O)C2CC2)c1",2.99287804994683]
[null,null,"CNC(=O)NC1=CC=CC1",3.10684409195023,null,"CCN1Cc2cc3c(cc2NCCC1=O)OCO3",2.66918347332919]
[null,null,"C[C@@H]1NCC[C@H](C(=O)O)[C@H]1N",4.03028552322878,null,"COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1",3.91054945994255]
[null,null,"CC[C@H](C)[C@H](N)C(=O)NC1CCCC1",2.71195900315822,null,"NS(=O)(=O)c1nnc(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1",3.83541482721032]
[null,null,"CCNCC(=O)NCC",1.98659146876401,null,"C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1C=C1",3.95835524193155]
[null,null,"CCC/C(=N/C)C(N)=O",3.27763068281084,null,"Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1",2.78096379776654]
[null,null,"N[C@@H](COc1cncc(F)c1)C(=O)O",2.76154398049813,null,"CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4C[N@H+](C)CCO4)cc3C2=O)n1",4.3403435114472]
[null,null,"NC(=O)c1ccccn1",1.76322000722555,null,"CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1",3.62659014681048]
[null,null,"CCOC1=N[C@@H]2CC[C@H](O1)[C@H]2N",5.31916717810726,null,"O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1",4.66691330361017]
[null,null,"CC[C@@H](N)C(=O)NCCO",2.55479078079013,null,"C[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O",2.59518553297746]
[null,null,"O=C1N[C@H]2CCC[C@H]2N1",3.44788583920426,null,"C[C@@H](OP(=O)(O)O)[C@H]([NH3+])C(=O)O",4.59246913425575]
[null,null,"CC[C@@H](C)C=O",3.32547977305167,null,"CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1",3.35137320453849]
[null,null,"CNC(=O)C(=O)Nc1ccccc1",1.56187436539344,null,"CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N",2.59135797847003]
[null,null,"NC(=O)/N=C/[C@@H]1CCCN1",4.05503067935311,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1",4.3220257185873]
[null,null,"CCN1CC[C@@H]2[C@H](O)[C@@H](O)C(OC)=C(O)[C@H]2C1",4.28097086878072,null,"O/N=C/C1=CCC=CN1CCCCCCCN1C=CC=C[C@H]1/C=N/O",4.47973365377671]
[null,null,"CC[P@](=O)(O)CC(=O)O",3.51196884038267,null,"COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1",3.23906387750996]
[null,null,"O=P(O)(O)C1=NC=CC1",4.26304339184094,null,"NC(=O)CC[C@H]([NH3+])C(=O)O",3.92121551451794]
[null,null,"CCCNC(=O)N[C@H](C)CC",2.25423125867547,null,"C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)O[C@@H](C(F)(F)F)[C@@H]1F",4.2252219333532]
[null,null,"C/C=C/[C@H](C)NC(=O)C1COCCO1",3.75535853601403,null,"CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C",3.58814981646136]
[null,null,"CCNC(=O)C(=O)NC",2.11578787344629,null,"O=c1[nH]c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2)cs1",2.56628439937038]
[null,null,"O=C(O)C1NCCCC1O",3.31937059115914,null,"Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1",1.95179655817931]
[null,null,"CCNC(=O)NC[C@@H](C)N",2.63320794055345,null,"CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O",3.42823555339318]
[null,null,"CN1C=C[C@H](O)[C@@H](O)C1=O",4.19922779037019,null,"Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2",2.57031949514095]
[null,null,"C[C@H](N)[C@@H](C)/N=C/C(=O)O",4.17167479628735,null,"Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43",2.01931682142472]
[null,null,"CCNC(=O)NC",2.004600509601,null,"Cc1nc2c(c(=O)[nH]1)CSCC2",3.07276056593272]
[null,null,"CC[C@@H](N)C(=O)O",2.66127416875565,null,"CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1",3.47214134232482]
[null,null,"CCOCC=O",2.85912862520923,null,"Nc1cccnc1N",2.21268665199324]
[null,null,"O=C(O)CCOc1ccsc1",2.2941869367935,null,"C[NH+]1CC[NH+](Cc2ccc(C#Cc3ccc(-c4cc(C(=O)NO)cnc4-n4cnc5ccccc54)cc3)cn2)CC1",4.05354118712565]
[null,null,"CCC(N)=O",1.87589831235829,null,"CC(C)[NH2+]C[C@H](O)COc1ccc(S(N)(=O)=O)cc1",3.42462169770179]
[null,null,"CCCP(=O)(O)O",2.95428241005349,null,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)C(=O)Nc1ccccc1",3.57680479128656]
[null,null,"CCNC(=O)C(=O)NCC",1.9720445146045,null,"O=C(O)CNC(=O)C(=O)O",2.07494444359859]
[null,null,"CCC(N)CC",2.44539516367077,null,"CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)nc1",2.19777562832985]
[null,null,"CC(=O)NC1CCCC1",1.69282616107171,null,"O=C1NCNc2cc([C@H]3C[NH2+]C[C@@H]3C(=O)c3ccc(C(F)(F)F)cc3)ccc21",4.17200386814013]
[null,null,"CC1=NC(=O)N[C@@H]1C",3.81760261002548,null,"Cc1ccc(C(=O)Nc2ccc(C[NH+]3CC[NH+](C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12",4.15503818348977]
[null,null,"CCN[C@H](O)C(=O)NC",3.33223208148939,null,"O=c1[nH]c2ncccc2c2ccccc12",1.8729408111116]
[null,null,"CCCC(=O)O",1.74416131751693,null,"CN1N=C/C(=N\\[C@@H]2C[C@H](c3ccccc3)C[N@H+](C)C2)C(Br)C1=O",5.26656238252784]
[null,null,"CCCCCC/C=C/Cc1cc(/C=C/C2=CCC(=O)N=C2)cs1",3.46561233324938,null,"Clc1ccccc1Nc1ncnc(-n2cccc2)n1",2.3094415259421]
[null,null,"O=C(O)CCCCc1ccccc1",1.33026261903169,null,"O=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\\SC(=O)NC3=O)cc2)c1)C(=O)O",2.85572157224925]
[null,null,"CCCOc1ccc(/C=C/C2=CCN([C@@H](O)CC)C=C2)cc1",3.42750335118304,null,"O=C(O)c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)nn23)cc1",2.4791516865517]
[null,null,"Cc1ccccc1",1,null,"C=C/C(C)=C\\[C@@]1(C)SC(=O)C(C(C)=O)=C1O",4.24744854439151]
[null,null,"C1=CCN(Cc2ccccc2)C=C1",2.39290838906208,null,"[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O",4.47703060373361]
[null,null,"CCC/C=C/CC/C=C/C1=CC=C(CCCCCCP(=O)(O)O)C1",3.40697805285879,null,"CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc1nnn(C)n1",2.59506881859422]
[null,null,"O=C(O)[C@H]1CC[C@@H](OCc2ccc(Oc3cccnc3)cc2)CC1=O",3.09360181963463,null,"O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",3.36628219383786]
[null,null,"CCCCCCCCc1ccc(-c2ccccc2)cc1",1.44755855940708,null,"CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)[NH3+])C(=O)O",3.5520518491692]
[null,null,"CCC/C=C/CCCC/C=C(\\C)C/C=C/c1ccn(O)c(=O)c1",3.14180722859513,null,"O=P(O)(O)OP(=O)(O)OP(=O)(O)O",3.09436402931176]
[null,null,"O=C(O)CCCCCCc1ccccc1",1.41413240324041,null,"CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)n1cc2ccncc2c1",3.95917726975357]
[null,null,"C/C=C\\CC1=COC(c2ccc(-c3ccccc3)cc2)C=C1",3.26885885414161,null,"OC[C@H]1C[NH2+]C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O",5.15080612338054]
[null,null,"CC(=O)CCC/C=C/c1ccccc1",1.87264750876906,null,"COc1ccc2c(c1)OCC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O",4.87473490248593]
[null,null,"C1CCCC1",1,null,"CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O",2.51712645998276]
[null,null,"OCC(CO)CC/C=C/C1=CC=CC1",3.47085712415367,null,"CNc1nc2c(cc(C(=O)N(C3CC3)C3CC3)n2C[C@H](O)CO)c2c1ncn2C",3.53382337705596]
[null,null,"c1ccccc1",1,null,"CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O",3.5300586110659]
[null,null,"Cc1ccc(CCCCCCC(=O)O)cc1",1.50279770611756,null,"CC(C)COc1cc(=O)n(C)c(=O)n1C",2.60216270460273]
[null,null,"CCC/C=C/C1=CCC(C/C=C/c2ccc(O)cn2)=C1",3.50817388557711,null,"COCCCCC1(CNC(=O)[C@@H]2C[NH2+]C[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21",4.05029492573358]
[null,null,"CCCCCc1ccc(CC[C@H]2CC[C@@H](C(=O)O)CC2)cc1",1.89820687367027,null,"O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O",3.14304670976008]
[null,null,"CC/C=C\\C/C=C/CCCCc1ccccc1",2.10223581260978,null,"CC(C)n1nc(Nc2cc(C(F)(F)F)ccn2)cc1C1CC[NH2+]CC1",3.75923958782499]
[null,null,"CCCCCc1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1",1.74422885169225,null,"COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O",3.0881676241365]
[null,null,"CCCCCCCCC/C=C/C=C/C1=CC=CC1",2.88063574529525,null,"CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1ccccc1",3.04301485160148]
[null,null,"COc1cccc(Oc2ccc(CO[C@H]3CC[C@H](C(=O)O)CC3)cc2)c1",2.01197225869442,null,"CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CC[NH3+]",4.2778547604798]
[null,null,"Cc1cccc(/C=N/C(=O)[C@@H]2CNC(=O)C2)c1",3.20564561429837,null,"O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O",3.08036158200815]
[null,null,"CCc1ccc2cc(Cl)ccc2c1",1.52996532173439,null,"COCCCC[C@@H]([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1",4.1033313461389]
[null,null,"O=C1C=CC(/C=C/c2ccc(-c3ccccc3)cc2)C=N1",3.16259731169892,null,"CC(C)=CCN(C(=O)N(C)[C@H]1CC[C@H](c2ccncc2)CC1)c1cccc(Oc2ccccc2)c1",2.73277621054256]
[null,null,"CCCCCCCCc1cccc(C[C@@H]2CC=CCC2)c1",2.60627224966418,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3-c3ccccc3)n2)cc1",2.0167858264986]
[null,null,"C/C=C/CCCCC/C=C/CCCCO",2.48064045332985,null,"Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1",3.20230238145659]
[null,null,"C=C(/C=C/Cc1ccccc1)C/C=C/CC",2.682620716151,null,"O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O",2.78526935726322]
[null,null,"CCCCCCCCC/C=C/C1=CC=C(CCO)C1",2.90039020226577,null,"O=P(O)(O)OP(=O)(O)O",3.05461042480797]
[null,null,"O=C(O)Cc1ccc(C(F)(F)F)cn1",2.06913172914328,null,"Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1",2.98834633442678]
[null,null,"O=C(O)CC/C=C/Cc1ccccc1",1.95795712415367,null,"C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1",2.72695240377891]
[null,null,"C=C(/C=C/C=C/C=C/C=C/CCCCC)CC(=O)O",3.16505765179737,null,"CCCCOc1ccc([C@@H](C)[NH2+]CCC[NH2+]CCC(c2ccccc2)c2ccccc2)cc1OCCCC",3.81827978624693]
[null,null,"O=C(O)C/C=C/C=C/c1ccccc1",2.23266827799982,null,"C[C@@H]([NH2+][C@@H](CCCNC(=N)N)C(=O)O)C(=O)O",4.42221349396987]
[null,null,"CCCCCC/C(C)=C/C=C/CC[C@@H](C)C(=O)O",3.03162493333199,null,"Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1",2.27390073738255]
[null,null,"C=C/C=C/c1cc(CNC(=O)C2=CC=NC(=O)C2)co1",3.61071336624164,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O",4.33851835787672]
[null,null,"O[C@H]1CC[C@H](CCc2ccccc2)CC1",1.74361773418853,null,"COc1ccc(CCC(=O)O)cc1OC",1.50521229328797]
[null,null,"C=C/C=C/c1ccc(CCCCC)s1",2.65887712415367,null,"c1ccc(-c2ccncc2)cc1",1.33169156140783]
[null,null,"O=C1N=C[C@@H](/C=C/c2ccc(-c3ccccc3)cc2)CC1O",3.38886720987552,null,"Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",3.84353971747907]
[null,null,"O=C(O)[C@H]1CC[C@@H](CCc2ccccc2)C[C@@H]1O",3.01083966737814,null,"CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C",2.72740181002062]
[null,null,"C/C(=C\\C(N)=O)C(=O)NCc1ccccc1",2.07538518863504,null,"NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O",2.5298194782298]
[null,null,"C/C=C\\Cc1ccc(-c2ccccc2)cc1",1.73087875358073,null,"N=C1N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCC=C2)nc1F",4.73465151415991]
[null,null,"CC(O)C/C=C/Cc1ccccc1",2.59307712446248,null,"CC(C)CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2ccccc21",2.92270423776054]
[null,null,"C/C=C/c1ccc(CCC[C@@H]2CCC(=O)O2)cc1",2.78701583418938,null,"CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc4cc(C(=O)O)ccc4c3)ccc21",2.62212630335913]
[null,null,"CCCCCCCCCCCCCCCCCC(=O)O",1.67431721977407,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C",4.28148573882586]
[null,null,"O=C(NCCO)Oc1ccc(/C=C/c2ccc(-c3ccccc3)cc2Cl)cc1",2.11418361303873,null,"CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[N@H+](CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C",4.42749357776674]
[null,null,"CCC/C=C/C=C/C1=COC(c2cccc(C)c2F)OC1",3.75129669135152,null,"Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O",1.89241311195759]
[null,null,"c1ccc(-c2cccnc2)cc1",1.31946463833091,null,"O=C(O)c1cc(O)ccc1O",1.80404649014338]
[null,null,"c1ccccc1",1,null,"O=C(CCc1cccc(NS(=O)(=O)O)c1)NCc1cccc(NS(=O)(=O)O)c1",2.27592103117614]
[null,null,"O=C(O)c1ccc(OCc2ccsc2)cc1",1.75031101715435,null,"Cc1ccc(C/C(=C\\CO[P@@](=O)(O)OP(=O)(O)O)CO)cc1",3.33798809694575]
[null,null,"C=C(/C=C/C=C/CCCCCCO)C/C=C/CC(F)(F)F",3.25180648515365,null,"CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1",3.81456682713396]
[null,null,"O=C(O)c1ccc(/C=C/c2cccnc2)cc1",1.81711242171496,null,"CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C",3.84074730468017]
[null,null,"O=C(O)CCCCCc1ccccc1",1.37318558569213,null,"[NH3+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO",3.51898271886289]
[null,null,"CCCCC/C=C/C1=CCC(C[C@@H]2C=CCCC2)=C1",3.87855641004827,null,"Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O",3.71307586117198]
[null,null,"Cc1ccc(-c2ccc(/C=C/CCC[C@H](O)CO)cc2)cc1",2.45659785667754,null,"[O-][n+]1cccc(C[C@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1",3.94059855983754]
[null,null,"O=C(O)CCCCCc1ccccc1",1.37318558569213,null,"N=C(N)NCCCC[C@H]([NH3+])C(=O)O",3.8163939521499]
[null,null,"c1ccc(CCC2CCOCC2)cc1",1.6937080582196,null,"COc1ccc(C(=O)CCC(=O)O)c(O)c1",1.83475813545566]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O",2.82243342926523]
[null,null,"O[C@H]1CC[C@H](CCc2ccccc2)CC1",1.74361773418853,null,"COc1cccc(COC(=O)c2oc3cccc(OC4CC[NH2+]CC4)c3c2C)c1",3.12877591053221]
[null,null,"O=C(O)C/C=C/C=C/c1ccccc1",2.23266827799982,null,"Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O)ncnc3s2)cc1",3.11525128837869]
[null,null,"OCCCCCCCc1ccccc1",1.44746707724936,null,"O=C(/C=C\\S)Nc1ccccc1",2.22605604104584]
[null,null,"CCCCCC/C=C/C1=CCC(C/C=C/CC(N)=O)=C1",3.41478786016876,null,"Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1",2.22746282755245]
[null,null,"O=C(O)Cc1ccc(Cc2ccccc2)cc1",1.42872498058466,null,"CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O",3.09305891648675]
[null,null,"C=CCOc1ccc(C/C=C/C(F)(F)F)cc1",2.4975405589273,null,"CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1",2.38488446773958]
[null,null,"COc1ccc(CCCCCC(=O)O)cc1",1.47128385996371,null,"CCCc1cc(=O)nc(Nc2ccccc2F)[nH]1",2.24233578798286]
[null,null,"OC(O)CCCCCc1ccccc1",1.74846481646136,null,"Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O",2.52564576797969]
[null,null,"CCC/C=C/c1ccc(/C=C/[C@H]2CC[C@@H](O)CC2)cc1",2.48484285109435,null,"Nc1nc(NC2CCCCC2)sc1C(=O)c1cccnc1",2.37205169105007]
[null,null,"CCCCCCCCc1ccccc1",1.30798565135818,null,"O=C(O)CCc1nc2cc3nc(CCC(=O)O)sc3cc2s1",2.53915487083439]
[null,null,"c1ccccc1",1,null,"O=C(O)Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1",2.92926773903189]
[null,null,"CCCCCCCCCCC[C@@H]1CC=C(CC=C2CCC(P(=O)(O)O)CC2)C1",3.82025215404356,null,"Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F",2.45215548366754]
[null,null,"CC/C=C/c1ccc(/C=C/[C@@H]2CC=C(O)C(O)C2)cc1",3.79663834241218,null,"CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21",3.27423191078273]
[null,null,"O=C(O)[C@@H]1CC(/C=C/C2=CC=CC2)C=CC1=O",4.49565947299085,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=CC3[N+](=O)[O-]",6.00533940014702]
[null,null,"Cc1cccc(Cl)c1",1.31681532332191,null,"N=C1Cc2ccccc2C(=O)N1",2.73184382385127]
[null,null,"CCc1cccc(/C=C/C=C/CC(=O)O)c1",2.38945616765602,null,"CSc1nc(Cl)c(C=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1",2.53486412641752]
[null,null,"CCOCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CCC(=O)C(=O)O",3.47178957262374,null,"O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1CSCP(=O)(O)O",4.71925707224015]
[null,null,"O=C(O)CCCCCCc1ccccc1",1.41413240324041,null,"O=C(O)C(=O)CC(=O)[C@]1(Cc2ccc(Cl)cc2)CCCN(S(=O)(=O)Cc2ccccc2)C1",3.10486602334122]
[null,null,"C=C(Cl)/C=C/c1ccc(Oc2ccccc2)nc1",2.34452844374339,null,"CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1",2.72532492735969]
[null,null,"C[P@](=O)(O)OCCCCCCc1ccccc1",2.46834946045222,null,"Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)NC(=N)S1",4.13963015830566]
[null,null,"c1ccccc1",1,null,"O=C1NC(=O)c2ccccc2C1=O",1.89870513462421]
[null,null,"CC/C=C/C=C/C=C/c1ccc(/C=C/CCCC(=O)O)cc1",2.62279588465928,null,"COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C",2.93119247587922]
[null,null,"CCCCCc1ccc(CC[C@H]2CC[C@@H](C(=O)O)CC2)cc1",1.89820687367027,null,"N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1",2.45939588465928]
[null,null,"O=C1C=C/C(=N\\Cc2ccncc2)C=N1",3.11619011181091,null,"O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)cc2C(F)(F)F)n1",2.43057196482918]
[null,null,"C/C=C/c1cc(Oc2ccc(/C=C/CCCCC(=O)O)cc2)ccn1",2.47184546694587,null,"NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1",3.69298140624208]
[null,null,"CC(O)C[C@H](C)C/C=C/c1ccccc1",2.90727133962454,null,"CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21",3.31236310158752]
[null,null,"CCCC/C=C/C=C/CC/C=C/C=C/c1ccc(O)cc1",2.73821890416483,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](C)O)cc1",4.28971978115463]
[null,null,"Oc1ccc(/C=C/c2ccccc2)cc1",1.57884535656615,null,"O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cccc2Cl)[nH]c(=O)c1O",2.99272647103468]
[null,null,"CCCCCCCOc1ccc(Cc2ccc(CCO)nc2)cc1",2.00400906772628,null,"COCCCN(C(=O)c1ccc(Cl)cc1)[C@H]1CCC[N@@H+](CCc2ccccc2)C1",3.7522514939902]
[null,null,"O=C(O)c1ccc(/C=C/C=C/C=C/C=C/C=C/c2ccccc2)cc1",2.49809317505967,null,"O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1",3.90593248332905]
[null,null,"CCCCCCCCc1ccc(/C=C/c2ccc(O)cc2)cc1",1.84813150661332,null,"CC[C@@H](C)CNC(=O)[C@H](CC(C)C)N[P@@](=O)(O)CNC(=O)OCc1ccccc1",3.5494066037689]
[null,null,"c1ccccc1",1,null,"N=C(N)c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1",2.38663579142383]
[null,null,"O=C(O)CCCCCCc1ccccc1",1.41413240324041,null,"O=S(=O)(O)O[C@@H](CO)[C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO",5.60434444251176]
[null,null,"CC/C=C/CCc1ccc(/C=C/c2ccc(O)cc2)cc1",2.12702924464402,null,"C[NH+](C)Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F",3.09644290321449]
[null,null,"CCCCCC/C=C/C=C/C=C/C=C/CCCC(=O)O",2.72738462130236,null,"Cc1nc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(/C=N/O)cc3)C(C)C)C2=O)cs1",4.07757652250656]
[null,null,"CCCCCCCC[C@@H](C)OCc1ccc(C(=O)O)nc1",2.61134695210772,null,"O=C(c1ccc(CS)cc1)N1CCC(Cc2ccccc2)CC1",1.93164654679702]
[null,null,"Fc1ccc(/C=C/Cc2ccccc2)cc1C(F)(F)C(F)F",2.54567922099508,null,"CC1=C2O[C@]3(O)C[C@@H]2C(=C(O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C",7.00277480197731]
[null,null,"O=C(O)CCC(=O)OCc1csc(-c2ccccc2)c1",2.03264049174771,null,"Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](CO)O1",3.7905383262638]
[null,null,"C=C(/C=C/c1ccc(OCCCCCCC)cc1)CCCC(=O)O",2.24152692163707,null,"COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1",3.13979301329894]
[null,null,"c1ccc(CCCC[C@H]2CCOO2)cc1",2.85439311280019,null,"Cc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1",4.93602700243252]
[null,null,"CCCCCCCCc1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1",1.83954546694587,null,"Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc43)c(-c3ccccc3)nc12",2.42039139591008]
[null,null,"O=C(O)CC(F)(F)CCCc1ccccc1",2.10593798583784,null,"CCCCOc1ccc(CC(=O)NO)cc1",1.73458539842525]
[null,null,"Cc1ccc(CC=C2CCNCC2)cc1",2.46218591600671,null,"CCOc1nn(-c2ccccc2)c(NC(=O)N[C@@H]2C[N@@H+](CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C",4.37634741419794]
[null,null,"C/C=C/C1CC(CC[C@H](CCC(=O)O)C[C@H](C)/C(C)=C/CC)c2ccccc2[C@H]1C",4.52157761760673,null,"CCC[N@H+]1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O",5.58790909459757]
[null,null,"O=C(O)CCC(CCCCCCC[C@@H](O)C(=O)O)c1ccccc1",2.88017658492218,null,"c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1",2.18234911493766]
[null,null,"CC(C)=C/C=C\\C=C\\N(CCCC(=O)O)C(C(=O)O)c1ccccc1",3.3048432703067,null,"O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O",3.05543640386424]
[null,null,"O=S1(=O)C=CC(c2cccc(-c3ccccc3)c2)=CC1",2.5878415248344,null,"CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O",3.67135659446716]
[null,null,"C=C/C=C/C(/C(=C/C(=O)O)C(=O)O)[C@@H](C/C=C\\Cc1cccc(C=O)c1)C/C=C/C",4.33629956985698,null,"O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1",3.04975262515341]
[null,null,"C=C/C=C(\\OC(=O)CCCCCCCCCC(O)C=C)c1ccccc1",3.20890948345994,null,"Nc1cccc2c(S(=O)(=O)O)cccc12",1.91326182424481]
[null,null,"C/C=C(\\CC)[C@H]1CC[C@H]2CCC[C@H]3C4C(C[C@H]1[C@@H]23)[C@H](C)[C@@H](C)N(C)[C@@H]1C=CCC[C@@H]41",5.39084335984485,null,"COc1cc(O)ccc1/C=C1\\CCCN=C1c1cccnc1",2.54855797257137]
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[null,null,"c1ccc(-c2ccc(-c3cccc(-c4ccccc4)c3)cc2)cc1",1.06672176502123,null,"O=C(/C=C/c1ccc(Cl)cc1)NO",1.86965513462421]
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[null,null,"CCCC/C=C/C(C)/C=C/c1ccc2c(c1)Cc1c(C)cccc1C2",3.31120815324984,null,"CCc1ccccc1-c1c(Cl)cc(C[NH3+])cc1Cl",2.70993142599191]
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[null,null,"C/C=C\\C=C\\[C@@]1(C)C2=CCC/C(=C\\CC3=CCCCC3)[C@H]2C=C[C@@H]1c1ccccc1",4.63416951024124,null,"N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)[NH2+]CC(=O)O)CCCC2)cn1",3.89518560565006]
[null,null,"C/C=C/C[C@H]1[C@H]2CC[C@@H](CC)C[C@@H]2C[C@@H]2c3ccc(C(C)CCCC)cc3CC[C@@H]12",4.36510471240145,null,"CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1",2.63041878726621]
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[null,null,"CC(C)CC/C=C\\C/C=C/C1C=CC2c3ccccc3CC[C@H]2C1",4.02029784692763,null,"Cc1cccc(C[NH2+]CCS(=O)(=O)O)c1",3.35631135520166]
[null,null,"CCCc1cccc2c1[C@]1(C)C(C)CN[C@@H]1c1c(C)cc([C@H]3CCC[C@@H](C)C3)cc1-2",4.30583024367663,null,"Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl",2.18747471504379]
[null,null,"CC/C=C/C[C@H]1C[C@H](C)Cc2c1cc1ccc(C)c3c1c2[C@@H]1C=CCC[C@@]1(C)C3",4.66617519629232,null,"NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H]2CCc3ccccc32)c1F",3.46807864332815]
[null,null,"C=C[C@@H](C)C1=CC(c2cccc(CCC/C=C/C(C)C)c2)CC[C@@H]1c1ccccc1",3.9327427863837,null,"COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1",3.26202908441715]
[null,null,"C=C(/C=C/Cc1ccc(CCC[C@@H](OC=C)C(=O)O)cc1)c1ccccc1",3.23818028150862,null,"CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12",3.53462733302353]
[null,null,"C=CCCCCC(C)c1ccc(-c2cccc([C@H](C)CCC/C=C/C=C/C)c2)cc1",3.35525140510495,null,"CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1",2.49108196773958]
[null,null,"CC/C=C\\CNCc1ccc(C/C(C)=C/c2ccc(O)c3c2CC(CC)CC3)cc1",3.3726919516003,null,"Fc1ccc2nc(Nc3nc(-c4ccccn4)cs3)sc2c1",2.26442584239385]
[null,null,"CC[C@@H](c1ccccc1)c1cccc(-c2ccc3c(c2)CC[C@H]2[C@H](C)CC=C[C@H]32)c1",3.56306536741323,null,"N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1",1.8956051588937]
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[null,null,"C1=CCC(c2cccc(C3CCCC3)c2)NC1",3.08107553511285,null,"Cn1cnc2c(=O)[nH]c(N)nc21",2.66955834462462]
[null,null,"C=CC/C=C/Cc1c(CC=C)c(/C=C/C)cc2cc(/C=C/c3ccccc3)ccc12",3.05064273300344,null,"NS(=O)(=O)c1ccc(CC[NH3+])cc1",2.64779579396486]
[null,null,"CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1",1.27248837190472,null,"COc1ccc(-c2snnc2-c2cc(Cl)c(O)cc2O)cc1",2.53218936214953]
[null,null,"C/C=C(\\C)[C@H](C/C=C\\CC)c1ccc(C/C=C\\CC/C=C/C(O)=C(CC)CC)cc1",3.9400254553059,null,"COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1",2.51214857854514]
[null,null,"c1ccc(-c2ccc(CC3CCOCC3)cc2)cc1",1.68511372085245,null,"COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1",2.70866772521818]
[null,null,"C1=CN(CCC(c2ccccc2)c2ccccc2)CC=C1c1ccccc1",2.35438066269272,null,"COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1",2.99956002209767]
[null,null,"CCC(=S)/C=C/C(C)c1cccc(-c2ccc3cc(C/C=C/C(C)C)ccc3n2)c1",3.49530886836343,null,"[NH3+]NC(=O)c1cn2ccc3ccccc3c2n1",2.94792780633035]
[null,null,"C[C@H](c1ccccc1)c1ccc(-c2ccc3c(c2)C[C@@H]2CCCC=C2C3)cc1",3.14320082969619,null,"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@H]2[NH2+][C@@H](C(=O)O)C(C)(C)S2)c2ccccc2)C(=O)C1=O",4.56193956600803]
[null,null,"Cc1ccc(OC(C)C)cc1/C=C/C1=Cc2ccc(C)c3coc(c23)C=C1",3.26233355424561,null,"CCSSCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1",2.79981524589564]
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[null,null,"COc1ccc(S(=O)(=O)c2cccc([C@@H](c3ccccc3)C(C)C)c2)cc1",2.46574502466021,null,"CC(C)C[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O",3.00840125517221]
[null,null,"CC/C=C/CCCCCCc1cccc([C@@H]2CC[C@@H](/C=C/c3ccccc3C)S2)c1",3.61259384696541,null,"CNS(=O)(=O)c1cccc(-c2cc3c(o2)CC=NC3=O)c1",2.97077973516489]
[null,null,"CC[C@@H](C)c1ccc(/C=C/C2CC[C@H]3CCCCCCCC[C@@H]3C2)cn1",4.08156916557702,null,"COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21",3.34153807773464]
[null,null,"C=C(CCC(C)O)[C@@H]1C(/C=C/C)=CC=CC1C/C=C/c1ccc(CC(=O)NC)cc1",4.26017522952196,null,"[NH3+]C1CC[NH+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1",3.79126710018118]
[null,null,"C/C=C\\C[C@H](Cc1ccc2c3c1CC[C@]1(C)CC[C@H](C)[C@@H](CC2)C31)C1CC=CCC1",4.81192489981363,null,"CSC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O",2.97735380488493]
[null,null,"Cc1ccc(C)c(Cc2ccc(-c3ccccc3)cc2-c2ccccc2)c1",1.82566150224698,null,"C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1",3.66247756815367]
[null,null,"CCc1cccc(-c2cccc(-c3ccc4c(c3)CC(O)CC4)c2)c1",2.48485757369242,null,"COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12",4.09700868424711]
[null,null,"Cc1ccc(C/C=C/[C@@H]2C=CC[C@H](C(=O)O)C2)nc1",3.83237837313635,null,"C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C",3.20182605180169]
[null,null,"Cc1cccc(CNC(=O)c2ccccc2Oc2cccc(C)c2)c1",1.70988777463818,null,"[NH3+][C@@H](CCC(=O)N[C@@H](CO[P@@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O",4.35242092752494]
[null,null,"C=CCCc1c2c(cc3c4c(ccc13)[C@@H](C)[C@@H](C)[C@@]1(C)CCCCC41)CCC(C)=C2",4.47172661792742,null,"O[C@@H](c1ccncc1)c1ccc(OCC[NH+]2CCCC2)cc1",3.82207021508836]
[null,null,"C/C=C\\CC1=C2C(C/C=C/C(C)=C(C)C)O[C@](/C=C/CC)(CC)[C@H](C)[C@@H]2[C@@H](C)[C@@H]1C",5.5244029428434,null,"OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccc5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",5.11806434259996]
[null,null,"Cc1cc(C(C)C)cc(C/C=C/Cc2ccccc2)c1C",2.28940346397845,null,"CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br",2.72909334065432]
[null,null,"C=C/C(=C\\C)c1ccc(Cc2cccc3c(C[C@@H]4CC=CCC4)c(C)ccc23)cc1",3.32316543257001,null,"CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1",4.0252213822188]
[null,null,"CCc1cc2c(ccc3cc(CCCCO)c(CC)cc32)cc1C",2.35863484018911,null,"CC(=O)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O",4.6784785113034]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)O",3.87905490293885]
[null,null,"CC(/C=C/[C@@H](C)Cc1ccc(-c2ccccc2)cc1)=C\\CC(C)C",2.77931234549761,null,"O=C(O)c1cccc(-c2cccc(F)c2)c1",1.48489309073294]
[null,null,"C(=C/[C@H](CCc1ccccc1)Cc1ccccc1)\\c1ccc2ccccc2c1",2.4637260001974,null,"O=S(=O)(NCc1ccc(-c2cccc(CO)c2)cc1)c1ccccc1",1.76746085156125]
[null,null,"O=C1CC(Cc2cc(-c3ccccc3)ccc2O)=CCO1",2.57617577680039,null,"CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",3.71631650690907]
[null,null,"C/C(=C/C=C/Cc1cccc(C(C)C)c1)CCc1ccccc1",2.28841809465215,null,"COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1",1.94232048479932]
[null,null,"C/C=C\\C=C/[C@H]1C=CC(/C=C/C=C(\\C)c2ccccc2)CC1",4.17957995026013,null,"N=C(N)c1cccc(C[C@@H](NC(=O)N[C@H]2[C@@H]3C[C@H]4C[C@@H](C3)C[C@@H]2C4)C(=O)NCCc2ccccc2)c1",4.06609867751064]
[null,null,"C/C=C1\\CC[C@@H]2C3c4cc(CCC)c5cccc6c5c4[C@@H](CCC6)C[C@H]3CC[C@@H]2C1",4.31603100879386,null,"CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O",4.22291642574756]
[null,null,"CCc1ccc(-c2ccc([C@H](C)c3ccccc3)cc2)c(C)c1",2.2306309557813,null,"N=C(N)c1ccc([C@H]([NH3+])P(=O)(O)O)cc1",3.61407405954576]
[null,null,"CCc1ccc(C2=CC(C)=C(Cc3ccc([C@H]4CC[C@@H](CC=O)CC4)cc3)C2)cc1",2.77720188419707,null,"COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc3ccccc3)nc2cc1O",2.22144765891385]
[null,null,"CCc1cc(C2C=C3c4ccccc4CC[C@H]3CC2)ccc1C",3.19735909925616,null,"COc1cc2c3c(ccc2cc1OS(N)(=O)=O)[C@@H]1CC[C@H](OS(N)(=O)=O)[C@@]1(C)CC3",3.94237041847934]
[null,null,"C=CC/C=C/[C@H](C)C1=CC[C@@H]2[C@@H](CCC[C@H]2C2=CC=C(CCCC)C=CC2)C1",4.85145831989715,null,"C[N+](C)(C)c1ccc(CNC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)cc1",2.57114724887206]
[null,null,"C=C/C=C/[C@H](C)[C@@H]1C[C@@](C)(CCc2ccc(C(C)C)c(C)c2)CC[C@H]1C1=CC=NC1",4.66429239039026,null,"Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl",3.50691715629216]
[null,null,"CCc1ccc2cc3c4c(ccc3cc2c1)[C@H]1CCC[C@@H]2C[C@@H](O)C[C@H](C4)[C@H]21",3.97435280316759,null,"CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C",4.22467052354674]
[null,null,"CC[C@H]1CCc2cc3c(C)cc(C)c4cc(C(C)C)c5cc6c(c2c5c43)[C@@H]1CCC6",3.77198527230478,null,"COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CC[NH2+]CC2)n1",3.21248402715862]
[null,null,"C1=C(C2CCCCC2)CCC[C@H]1[C@@H]1CCCc2cnccc21",3.5073506888965,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C",4.21732128006514]
[null,null,"CNCCC(F)(F)c1cccc(CC(=O)NCCCc2cc(N)cc(C(=O)O)c2)c1",2.59221527462883,null,"COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12",2.45850491362832]
[null,null,"CCc1ccc(-c2cccc(-c3ccc(CN4CCN(CC)CC4)cc3)c2O)cc1",2.02524273300344,null,"[NH3+][C@H](C(=O)O)[C@@H]1CC[C@@H]1C(=O)O",4.39508616478501]
[null,null,"Cc1cc(CN2C(=O)c3cc(C)c4c(=O)n(C)ccc4c3C2=O)ccc1C(C)CS",3.31041575281327,null,"CCCCN(C)C(=O)c1cc(-c2[nH][nH]c(=O)[n+]2-c2ccccc2F)c(O)cc1O",3.25389742152122]
[null,null,"O=Cc1ccccc1CNC(=O)c1ccc2ncc3ccc(Cl)cc3c2c1O",2.46210023697035,null,"COc1ccccc1NC(=O)N1CCCc2ccccc21",1.78444362043216]
[null,null,"NCc1cc(C/C=C\\NC(=O)/C=C/c2ccccc2)ccc1NCc1cncnc1",2.81622176001091,null,"Nc1ncc(-c2ccc(CCO)cc2)nc1C(=O)Nc1cnccc1N1CCOCC1",2.49599908821778]
[null,null,"CCNC1=C(F)Cc2c(ccc3ccc(-c4ncc(-c5ccccc5)cn4)cc23)C1",2.79865445231861,null,"OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn21",3.71949795376119]
[null,null,"Cc1ccc(NC(=O)c2ccc(-c3cccc(C4=CC=C[C@H]5NC45O)c3)cc2)cc1",3.27205465598398,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](OC)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O",4.68488871369129]
[null,null,"O=C1c2cc(C(F)(F)F)cnc2CCN1c1ccc(O)cc1",2.3812799776155,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H](CO)O[C@H]1O",4.33946376815078]
[null,null,"CNCc1cc(C(=O)O)cc2c1sc1cnc(-c3ccc(C)cc3C(=O)O)c(O)c12",2.95398858324792,null,"CC(=O)Nc1cnc2ccccc2c1",1.6619713549229]
[null,null,"CC(C)Cc1cccc(-c2cccc(C3=Nc4ccccc4[C@H](C(C)C)N3)c2O)c1",3.17050416248107,null,"O=C(O)c1cccc2ccoc12",2.08194608629471]
[null,null,"Clc1cccc(Cc2ncco2)c1",2.22995270547441,null,"Nc1nc2ccccc2nc1N1CCCC1",2.03251574212411]
[null,null,"c1ccc(-c2ccc3ccc4c(c3c2)C[C@H]2CCC[C@@H]2C4)cc1",2.84546753034487,null,"Nc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1",2.19375423910471]
[null,null,"CC/C=C\\C/C=C/CCNC(=O)CNC(=O)C[C@H]1CCC2=C(C1)C(=O)NC[C@H]2C",4.01237521417246,null,"[NH3+]CCc1ccccc1",2.53539487113088]
[null,null,"CN(C)c1ccc(-n2ccc(-c3cccc(-c4ccncc4)c3)cc2=O)cc1",2.20786395491907,null,"Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(Cc2sc(=O)[nH]c2O)cc1",3.02946511796882]
[null,null,"CN/C(C)=C\\C=C\\C=C1/C=CC(=O)N(CC(=O)NCc2cccc(C)c2)C1",3.18168264199996,null,"Nc1c(F)cccc1C(=O)O",1.80853455380386]
[null,null,"C/C=C(C)/C=C/C=C/[C@@H](CNC(=O)C(=O)n1ccc([C@H](C)CC)c1)c1ccccn1",4.24868368213025,null,"C[NH2+]CCCN1c2ccccc2CCc2ccccc21",2.74719610829886]
[null,null,"NC[C@@H]1CS[C@@H](S(=O)(=O)c2cccc(C(=O)NCc3cccc(OCC=O)c3)c2)C1",3.59355558904686,null,"Cc1cc2c(cc1-c1cc3cc(C(=O)O)c(=O)oc3cc1O)C(C)(C)CCC2(C)C",2.80595437461853]
[null,null,"NC(=O)C/N=C/c1ccncc1",2.72498183290105,null,"[NH3+]CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1",3.45989062184619]
[null,null,"N/C=C/CC[C@@H]1C=C2c3cc(C4=NCc5ccccc5N4)ccc3SN[C@H]2[S@@](=O)N1",5.10015080394753,null,"CC(=O)c1cccc(Oc2ncccn2)c1",1.93519630143528]
[null,null,"O=C(O)c1cccc(C[C@H]2C[C@H](C(=O)Nc3ccccc3)NC2=O)c1",2.87185639709942,null,"CN1C(=N)N[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)CC1=O",3.68773154581627]
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[null,null,"O=C(O)CCNC(=O)c1cccc(C(=O)O)c1",1.60253715040243,null,"CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1",2.94897294825925]
[null,null,"C=CCC(C)c1cccc(CC(=O)NC(=C/c2ccc(C)c(C)c2)/C(=C/C)CC)c1",3.27655374869925,null,"C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1",3.02739894064475]
[null,null,"CC/C(C)=C/C(C)c1cc(C(=O)OCCN2C[C@H](C)CCC2=O)cc2ccccc12",3.4847320337786,null,"C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",3.93436665326847]
[null,null,"C/C=C/C=C/[C@@H](NC(=O)C(=O)NC(=O)C[C@H]1C=CN(CC)CC1)c1cccc(C)c1",4.12935620960277,null,"O=c1[nH]c(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1",2.34158312961719]
[null,null,"CCCCCCCC[C@H](C(=O)O)c1cccc(C(=O)NCc2ccccc2)c1",2.38634965404356,null,"CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cccc(F)c5)cc4)c3n2)c1",2.60827054042437]
[null,null,"CCC/C(C)=N\\C(=O)[C@@]12COCC[C@@H]1C(=O)N(C(=O)C(=O)Nc1ccc(C)cc1)C2",3.98450216485234,null,"COc1cccc(-c2nn(C(C)(C)C)c(N)c2C(N)=O)c1",2.36602411493766]
[null,null,"CCCc1cc(C=N)cc(NC(=O)C(=O)N2CCC[C@H](C(F)(F)CC(F)(F)F)C2)c1",3.63549163357208,null,"O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1",2.35437879485254]
[null,null,"O=C(CN1C=C(Cl)N=CC1)NC[C@H]1CCC[C@@H](O)C1",4.03444247570046,null,"O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)c2sc(CCC3CC3)cc21",4.16251680902502]
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[null,null,"C=C/C=C\\C[C@@H]1CCN(CCOC(=O)c2ccc(C(C)CCCC)cc2)C(=O)[C@H]1C",3.77970050424723,null,"Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C",3.79050028070518]
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[null,null,"C=CC(C)C1CC(C)(C)[C@@H]2CN=C(NCC3CCC(CN(C)CCN)CC3)C(=O)N12",4.59674097161119,null,"Cn1cc([C@H]2C[N@H+]([C@H]3CCc4cccc(F)c43)C[C@@H]2[NH+](C)C)c2ccccc21",5.04334005066638]
[null,null,"CN1CCN(Cc2ccc(-c3cncc(/C=N/Cc4ncccc4CO)c3)cn2)C1",3.02606651525567,null,"Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12",3.15448429171851]
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[null,null,"C/C=C(\\C)[C@H]1CCC(c2cccc(C(=O)NCc3cccc(C(C)C)c3)c2)C[C@@H]1C",3.43024830644503,null,"C[C@@]1(c2cccc(Nc3cccc4cc(Cl)cnc34)c2)COCC(=N)N1",3.45296825269071]
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[null,null,"O=C(NCc1ccccc1)c1cccc(C(O)c2ccncc2)c1",2.30076774304124,null,"Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O",4.00195037575437]
[null,null,"CN1C=CCN2CC=C(c3cncc(Cc4ccncc4)c3)C=C12",3.30850040962382,null,"Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12",2.18123063835844]
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[null,null,"C=C/C=C/C=C/C=C/CCNC(=O)C(=O)N1C=C[C@H](c2cccc(N(C)C)c2)C1=O",3.97665842233886,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1",2.04599066352179]
[null,null,"C/C=C/c1ccc(F)c(NC(=O)C(=O)Nc2ccc3cc([C@@H](C)NC)ccc3c2)c1",2.81831062014106,null,"Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl",2.84922361312396]
[null,null,"CC/C=C\\C=C\\C=C(/C)CNC(=O)c1nccc(-c2ccc(N3C=CSC3)nc2)n1",3.52379604865331,null,"COc1cncc(-c2cccc(CNc3ccc[nH]c3=N)c2)c1",2.56091290730219]
[null,null,"CCN(c1ccccc1)c1ccc2cn(C(=O)C(=O)NCc3ccccc3)cc2c1",2.54331488154455,null,"CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)C[NH3+])C(=O)NCC(=O)O",3.71879209474656]
[null,null,"C/C(=C\\c1ccnc(C2=CC=C(C(=O)O)C2)c1O)Cc1ccccc1",2.98039251461651,null,"OC[C@H]1C[NH2+][C@@H](O)[C@@H](O)[C@@H]1O",5.46468930781819]
[null,null,"O=C=NCc1cccc(-c2cccc(N3CCOCC3)c2)c1",2.29266134535243,null,"O=C1CCc2c(-c3ccc(F)cc3F)cc(C3C=CNC=C3)cc2N1c1c(Cl)cccc1Cl",3.1649867082459]
[null,null,"C/C=C\\C[C@H](C)C1=CC2=C(c3cc(C(=O)O)ccn3)C=C(C)O[C@H]2C=C1",4.31846840274251,null,"CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1",2.47933384936834]
[null,null,"CC[C@H]1CN(C(=O)C(=O)N[C@@H](C(=O)O)[C@@H](CN)c2ccccc2)C(=O)C12CCCC2",4.36356989980581,null,"COc1cc2c(NC3CC[NH+](C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCC[NH+]1CCCC1",4.21497002154277]
[null,null,"CC1=CC=C2C(/C=C/c3ccc4c(c3)[C@@](C)(C=O)CCC4)=CC=C3C(C)=CC=C1C32",4.61230346235003,null,"O=C(O)CCC(=O)O",1.60803140723799]
[null,null,"CC(=O)NC(=N)c1ccc([C@@H]2C(=O)N(C)CN3CCN[C@H]23)cc1",4.02353410643182,null,"N=C(N)Nc1ccc(C(=O)O)cc1",1.8402406291297]
[null,null,"O=C(CN1CC=C[C@H](CCCN2CCCC2)C1=O)NCc1ccccc1",2.92950320815629,null,"Cc1cc(C)n2nc(CCc3cc(=O)n4[nH]c5ncccc5c4n3)nc2n1",3.05957862455991]
[null,null,"N=CNC[C@@H]1Oc2c(cccc2-c2cc3c(cc2C(=O)O)NC(=O)CC3(F)F)S1",4.2379167103893,null,"CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O",5.0597529195429]
[null,null,"COc1ccc(C(=O)NCC(=O)NCc2cccc(CC(=O)O)c2)cc1C(N)=O",2.03924184459814,null,"Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCO[NH3+])[C@@H](O)[C@H]1O",5.33338641229312]
[null,null,"CC/C=C/C1Cc2ccccc2C2=C(O)C(Cc3cccc(CCC)c3)=C(O)[C@@H]2C1",3.8272265392731,null,"N=C(N)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1",2.65389134680962]
[null,null,"C/C=C\\C(C)=C(/C=C/C1C(=O)OCc2cc(C)ccc21)C(=O)NCc1ccccc1",3.55913637967564,null,"COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C",2.89637814138156]
[null,null,"CCCc1cc(C(=O)NC(=O)CCCCNCC(=O)O)ccc1C(=O)O[C@H](C)CC",2.86763770403278,null,"Fc1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1",1.98030726660919]
[null,null,"CC(c1ccccc1)c1ccc2ccc(C(=O)O)cc2c1O",2.45226042314333,null,"C[n+]1nc(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3c2c1NC=N3",4.98333120692697]
[null,null,"CC1=NC=CC2C1=NC=CN2Cc1ccc(C2CCN(c3ccncc3)CC2)cc1",3.64229758766792,null,"O=C(O)c1ccccc1Nc1ccccc1C(=O)O",1.62967332668852]
[null,null,"C=CC[C@H](CNC(=O)Cc1cccc(C(=O)O)c1)CC(=O)O",2.73574642810611,null,"Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)[C@@H]2C(C)(C)C)ccc1F",3.90701640736428]
[null,null,"O=C(O)CCCNC(=O)CNC(=O)c1cc(Cl)ccc1C(=O)O",1.95099436354455,null,"CC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O",4.05962132499766]
[null,null,"C[C@@H](c1ccccc1)[C@H]1C=CC(C/C(O)=C/c2cccnc2)=CC1",3.73939080503042,null,"C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1",3.23103891486033]
[null,null,"CCCCc1cccc(-c2cccc(CCCc3ccccc3)c2)c1",1.69848117380658,null,"Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2",3.12621333886845]
[null,null,"C=CCc1cccc2cc(C(=O)O)ccc12",1.91736385996371,null,"Cc1ccc2nc(N)sc2c1",1.95774326433693]
[null,null,"O=C(O)/C=C/C/C=C/c1ccc(C(=O)O)cc1",2.22196379951649,null,"CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1",2.83766123264583]
[null,null,"N=COc1ccc(Cc2ccn(C(=O)C(=O)NCc3ccccc3)c2)cc1",2.70739992633506,null,"CO[C@H](C[C@H](CCCC[NH2+]Cc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1",3.88399603968841]
[null,null,"C=CC/C=C1\\C(C)=CC=C1C(=O)NC(=O)c1ccc2c(c1)C[C@H](CCCCC)CC2",3.57832551994714,null,"CNC(=O)C(F)(F)C(O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C",3.94482952349136]
[null,null,"O=C1C=CC=CC1/C=C/Cc1ccccc1",3.319574950523,null,"[NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O",3.83978766901321]
[null,null,"O=C(O)/C=C/CNC(=O)C1=C[C@H]2C(=NC1)N=Cc1cc(CN3CC=NCC3)ccc12",4.27485137421457,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OC)[C@H]32)cc1",4.23567434286445]
[null,null,"C=C/C(=C\\C)[C@@H]1Cc2cc(C(=O)N/C=C\\CC(=O)O)ccc2C2=CC(=O)NC[C@]21C",4.62519039469479,null,"O=P(O)(O)C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",4.04119054435983]
[null,null,"C/C=C/C(=C\\CC)CCNCc1ccc(Cc2ccc([C@H](C)CCNC)cc2)cc1",3.15116959024073,null,"NC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)cc1",3.98559529144563]
[null,null,"CO[C@@H]1CCC(=O)N(Cc2ncco2)C1",3.22329307702202,null,"CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)OP(=O)(O)O)C(=O)O",4.5517792893277]
[null,null,"CN(C)CC/C=C/C=C1\\C=CC(=O)N(CC(=O)NCc2ccccc2)C1",2.89126899050316,null,"CO[C@@H]([C@@H]1O[C@H](C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)COC=O",4.95049567195831]
[null,null,"O=C1C2CC(c3ccccc3F)=CC[C@@H]2C=C[C@@H]1CCCc1ccccc1",3.60621798488413,null,"CC(C)Oc1ccc(C2C=CCN3CCS(=O)(=O)N=C23)cc1",3.52771575813092]
[null,null,"C/C=C/C=C\\C[C@@H](C)c1cccc(/C=C/C=C/C/C=C/c2ccc(CN)cc2Cl)c1",3.54927710365755,null,"CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O",4.57618913717152]
[null,null,"C/C=N\\CCN1Cc2ccc(-c3cncc(-c4cccc(C)c4)c3O)cc2[C@H](C)C1",3.45184204104574,null,"O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(C(F)(F)F)c2)c1",2.98165292876958]
[null,null,"C/C=C/C=C/CNC(=O)c1ccc(CC)c2cnc(C3CCN(C(C)N)CC3)cc12",3.52748570094261,null,"CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2",2.95095978304455]
[null,null,"CN(C)c1cccc(CCC(=O)Nc2nccn(CCCCC(=O)O)c2=O)c1",2.35820162750289,null,"O=C1NC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)[N@@H+]2CC1CC1",5.30429895675056]
[null,null,"CCCc1cccc(C(=O)NCCc2cccc(C)c2)c1",1.63386438966293,null,"Nc1cccc(F)c1C(=O)O",1.93537009757043]
[null,null,"O=C(O)/C=C/CCOc1ccc(C(=O)O)c2ccccc12",2.1101755630658,null,"COc1ccc(-c2ccc(Sc3ccccc3[C@H](CCC(=O)O)C(=O)O)cc2)cc1",2.65037909460777]
[null,null,"C=C1CC(N)=C2C(C[C@@H]1C)[C@@H](C(=O)NC(=O)C(=O)NCc1ccccc1)CC[C@@H]2C",4.18351387192077,null,"CC(=O)NCCc1ccc(-c2cccc(C(=O)O)c2)cc1",1.66012158653386]
[null,null,"O=C(NCc1ccccc1)c1cccc(Cc2ccccc2)c1",1.47442393586976,null,"Cc1ccc2sc(COC3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)cc2c1",4.05761796680775]
[null,null,"CC(N)C/C=C\\C=C\\CCNC(=O)C(=O)NCCCC(=O)O",3.23289258195226,null,"Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1",2.84197708470543]
[null,null,"O=C(O)CCC/C=C/CCCc1ccc(Cc2cccc(C(=O)O)c2)cc1",2.11949359420565,null,"CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1",3.29808216146443]
[null,null,"C(=C/c1ccccc1)\\CCCC[C@@H]1CCCCN1",2.60846721485999,null,"CC(C)([C@H](NC(=O)c1ccc(C#CC#CCCO)cc1)C(=O)NO)S(C)(=O)=O",3.39494815404355]
[null,null,"C/C=C\\C1=NC=C(CNC(=O)C2=CCC3=CN(CCNCCN(C)C)C=CC3=C2)C1",4.09989066958971,null,"CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1",2.31211023183321]
[null,null,"C[C@@H](CC(=O)NC/C=C/C=C/CCN1CCCC1)C1=CCCC=C1",3.6230873034808,null,"Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1",3.91106690976382]
[null,null,"NCC/C=C(/CCNC(=O)C(=O)NCc1ccccc1)c1ccccc1",2.25803502792519,null,"CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nccs1)C(C)C",3.69806308055981]
[null,null,"c1cc2cc(-c3ccc([C@H]4CCSC4)cc3)ccc2cn1",2.71274888915372,null,"Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1",2.31252190696887]
[null,null,"Oc1cccnc1/C=C\\C=C/Cc1ccccc1",2.55994314732718,null,"O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1",3.56570782495476]
[null,null,"CNCCOC(=O)c1ccc(/C=C/c2ccc(C(C)C)cc2)cc1C/C=C/CCN",2.68560941735357,null,"COc1cc(Nc2ncc3ccn(-c4ccccn4)c3n2)cc(OC)c1OC",2.45838874124386]
[null,null,"C=C/C=C/[C@@H](C/C=N\\[C@@H]1O[C@H](c2cc(C=C)c(C)c(C=O)n2)[C@H]1C)C1=COCCC1",5.61593204779168,null,"CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1",3.26830310205711]
[null,null,"O=C(CCN1C=CC=CC1)Nc1ccc(-c2ccncc2)cc1",2.39787484084713,null,"C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)[NH2+]1",4.08991992373952]
[null,null,"C/C=C(\\CC)C(=O)NCCNC(=O)Cc1ccc(C(=N)N[C@@H]2CCCN=C2N)cc1",3.59794963113007,null,"O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1",2.02527507149625]
[null,null,"N=C[C@H]1CCC[C@@H](c2cccc([C@@H]3C(=O)N=CC(Cc4ccccc4)=C3O)c2)C1",4.08538425017313,null,"O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3",2.44334021563887]
[null,null,"C/C=C(\\C)c1cccc(-c2cccc(/C=C/C(CCCC)c3ccccc3)c2O)c1",3.06662916090262,null,"Cn1cnc2nc(N)[nH]c(=O)c21",2.8681709320372]
[null,null,"CCCCNCC(C=O)C1CCN(C(=O)C(=O)NCCCC(=O)O)C1",3.54268401027008,null,"CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1NC(=N)N",4.62659628991665]
[null,null,"CCc1ccc(-c2cccc(-c3ccc([C@@H](NC)NCCN(C)C)cc3)c2O)cc1",2.90022072356705,null,"CO[C@@H](C(=O)NC1Cc2ccccc2C1)[C@H](O)[C@@H](O)[C@H](O)CCC(C)(C)C",3.75621172126639]
[null,null,"C=C[C@H](C)c1c(-c2ccccc2)ccc2ccc(C(=O)NCc3ccccc3)cc12",2.63295853601829,null,"CC1(C)CCCN(c2ccc(O)c(C(=O)c3ccc(C(=O)N[C@@H]4CCC[NH2+]C[C@H]4NC(=O)c4ccncc4)cc3)c2)C1",3.97668678039309]
[null,null,"O=C(Cc1ccccc1)NC[C@@H](Cc1ccccc1)c1ccccc1",2.14877530501699,null,"CO[P@@](=O)(O)[C@@](O)(C1CCCCC1)[C@H]1S[C@H](CCO[P@](=O)(O)OP(=O)(O)O)C(C)[N@@H+]1C[C@H]1C[NH2+]C(C)[NH2+]C1[NH3+]",6.84671155985081]
[null,null,"Cc1ccc2c(c1)CN(CCN(C)C)CC2",2.00458847534833,null,"C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1",3.56255307799679]
[null,null,"Cn1cccc(-c2ccc(N)cc2)c1=O",1.93440125067204,null,"N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2",2.07719977427832]
[null,null,"C1=CN(CCCc2cccc3ccccc23)CO1",2.55210773368422,null,"CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O",4.23931355663768]
[null,null,"CN1CCC(c2cccnc2)CC1",1.96840979049465,null,"Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1",3.26461068290423]
[null,null,"NC(N)=N/C=C/Cc1ccc(O)c(F)c1",2.99475788428234,null,"O=C(O)/C=C/C(=N/C(=O)c1cc(CNc2ccc(/C=C3\\SC(=S)NC3=O)cc2)ccc1F)C(=O)O",3.06278733796775]
[null,null,"Fc1ccc(F)c(-c2ccccc2)c1",1.40087097030752,null,"Cc1ccc(C(=N)N)cc1F",1.85058389067388]
[null,null,"CCN1CC=C2C=C(Cl)N=c3ccccc3=C2C1",3.31140536682031,null,"COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C",2.62513408834523]
[null,null,"C1=CNC2=NCc3ncc4ccccc4c3C2=C1",3.22960004137653,null,"[NH3+]CC/N=C1\\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",5.44117774019225]
[null,null,"CCCc1cc(C2=CC=CNC2)ccc1O",2.87278860912759,null,"C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1",6.02376427053042]
[null,null,"CCc1cccc(CCN2CCOC2)c1",2.09765759432839,null,"Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3ccc4ccccc4n3)cc2)n1",2.4705289880535]
[null,null,"C/C=C1/CCc2ccc3c(c2C1)CN=C(C)N3",3.55691556143239,null,"CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21",3.54245181462888]
[null,null,"CN(C)CCC1=CC2C(=NC1=O)N=Cc1nccc(F)c12",4.22549871221202,null,"Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2cccc3ccccc23)cc1",2.61483598959919]
[null,null,"CCc1cc(NC(=O)NC(=O)CNC(=O)CNC)cc(-c2ccccc2F)c1O",2.43132511382891,null,"Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O",2.60292642156041]
[null,null,"ClC1=C(C2CCCCC2)[C@@H]2C=C3CCCCN3C=C2C=C1",3.99763205115301,null,"COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1",2.18703836840252]
[null,null,"CC/C=N/c1c(F)ccc2sc3ccc(N)cc3c12",3.00665150762708,null,"O=C(O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1",3.19417286668477]
[null,null,"NCCSc1ccccc1-c1c(F)cncc1Cl",2.53587424952132,null,"C[C@H](S)C(=O)NCC(=O)O",2.9233896683641]
[null,null,"C=C(c1cccnc1)C1CCC[C@H](C(F)(F)F)N1",3.69244793252683,null,"Nc1nc2nn(-c3cccc(C(=O)NCc4cc(Cl)cc(Cl)c4)c3)nc2c(=O)[nH]1",2.68897261382891]
[null,null,"CN1COC[C@@H](NC(=O)c2ccc(O)cc2)C1",2.81809176814453,null,"COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2",3.35314873579842]
[null,null,"CCN1CCc2ccccc2C1=O",1.83561729678637,null,"CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)(=O)N1CCC(OS(N)(=O)=O)CC1",4.32431114706496]
[null,null,"CC1=C2C=NC=C3c4ccncc4C=C(C(O)=C1)C32",4.43009690954877,null,"CC(=O)NCc1c(Cl)cccc1Cl",1.78831755220662]
[null,null,"CCCCc1cc(-c2ccccc2)ccc1O",1.61896548293945,null,"NC(=O)c1ccc(Nc2nc(N)c(C(O)c3cccnc3)s2)cc1",2.92174854459263]
[null,null,"C1=NCCN(c2ccc3c(c2)-c2ccccc2CC3)C1",2.64007502616066,null,"Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1",3.33387283015327]
[null,null,"C=C/C=C/C(C=C)c1cccc(C(=O)N[C@H](C)c2ccncc2)c1",3.45487648699552,null,"c1ccc(-c2oc3ncnc(NCC[NH+]4CC[NH2+]CC4)c3c2-c2ccccc2)cc1",3.76800326350742]
[null,null,"Cc1cccc(C(=O)O)c1",1.29001808462423,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2",4.06276637264457]
[null,null,"CC1=C2CCC[C@H](CCN(C)C)[C@H]2CCC1",3.4957471357294,null,"C[C@H](CCOc1nccn1C)[NH+](C)C",4.45163102503254]
[null,null,"C=CC/C=C/C=C(/NCCN1CCCCC1)c1ccccc1",2.64575104949444,null,"CCCCNc1ncc(C(=O)N(C)CCCC)c(N[C@H]2CC[C@H](O)CC2)n1",2.55572171082587]
[null,null,"Cc1cccc([C@H]2C=CN3CCC(C(F)(F)F)[C@@H]3C2)c1Cl",4.26441581001624,null,"NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1",2.3990930814175]
[null,null,"CCNCc1ccc2cccc(-c3ccccc3)c2c1",1.67825895054137,null,"O=C(CCOc1ccc(F)cc1)N1CCSCC1",1.99401838457179]
[null,null,"CNCCc1ccncc1-c1ccccc1",1.91848824621576,null,"O=C(CO)NCc1c(Cl)cccc1Cl",1.94958220512533]
[null,null,"CNc1ccc2c(Cl)nccc2c1C",2.27717762711225,null,"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1",3.33143293437162]
[null,null,"FC1=CC2=C3C=CNC[C@@H]3C=CC=C2CC1",4.52923092433643,null,"CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CCC(=O)C1CC1)C[C@@H]1CCNC1=O",4.27438333837764]
[null,null,"Cc1cc(-c2ccccc2)ccn1",1.51731302936105,null,"Oc1ccc2c(Cc3ccc(C[NH+]4CCCC4)c(Br)c3)c(-c3ccc(OCC[NH+]4CCCC4)cc3)sc2c1",4.21300560974396]
[null,null,"CC1=CC(c2ccccc2)=C2C[C@@H](c3ccccc3)NN2CN1C",3.48340136941487,null,"C[NH+](C)CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1",3.74850208197062]
[null,null,"NC1=NC=C[C@H](c2ccccc2)N1",3.36486873185935,null,"Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1",2.22146157058626]
[null,null,"Cc1cnc2ccc3c(c2c1)CCC=C3",2.55883521670601,null,"C[NH+](C)C[C@@H](O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1",3.33400469308933]
[null,null,"CNc1nc(=O)c2ccccc2s1",2.12820149637057,null,"COc1c(C(C)(C)C)cc(C2=CCC=NC2=O)c2ncc(N3CC[C@H](CNS(C)(=O)=O)C3)cc12",3.79163751849785]
[null,null,"CNC(=O)C(c1ccc(OC)cc1)c1cccnc1",2.40360073239259,null,"NS(=O)(=O)c1ccc(CCN2C(c3ccccc3)=CC(c3ccccc3)=CC2c2ccccc2)cc1",2.95356171884419]
[null,null,"Clc1cccc2cc3c(cc12)CCCC3",1.93175864327944,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OC=C[C@H]21)S(=O)(=O)c1ccc(N)cc1",4.20653633226345]
[null,null,"CCN(C)Cc1cc(-c2cccc(Cl)c2)ccn1",2.04235931739462,null,"COCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O",2.68658532244044]
[null,null,"Cc1cccc2c1CC=C(N(C)C(C)C)C2",2.9597736501735,null,"[NH3+]NC(=O)c1ccc2nc(N[NH3+])sc2c1",3.60828256935336]
[null,null,"CC1=CC=CC2=C3CCCCN3C=CC12",4.08656066524775,null,"O=C(O)/C(=C\\c1ccccc1)Oc1cccc(C(=O)O)c1O",2.23925929665712]
[null,null,"Cc1ccc(-c2c(-c3ccncc3)cn(CCCN)c2N)cc1",2.41624326947733,null,"CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N",2.34313949842257]
[null,null,"C=Cc1ccc(CN(C)CCO)cc1",2.03292082237852,null,"O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O",2.89211888953286]
[null,null,"C/C=C/c1cc(CC[C@@H]2CCN=CN2)ccc1O",3.663400153716,null,"Nc1ncc(/N=N/c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1",2.5003670457011]
[null,null,"CCCCCN1CCc2cc(O)ccc2C1",1.9592825890607,null,"CC(=O)CNC(=O)OCc1ccccc1",1.70397487704567]
[null,null,"CC1=NS(=O)(=O)C2=C(C=C(c3cccnc3)C3=C(CCC=C3)[C@H]2CNC(C)C)[C@@H]1C",4.46199027553684,null,"C=CC[N@@H+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1",3.70145420532561]
[null,null,"C1=Cc2cccc3nccc(c23)S1",2.98541016421,null,"[NH3+][C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F",3.68533434525795]
[null,null,"C[C@H]1CCNc2c(/C=C/c3ccccc3Cl)ccc(F)c2S(=O)(=O)C1",3.49614090050259,null,"COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(-c3cccc(Cl)c3)ccc2n1",2.79468500901937]
[null,null,"Nc1nc(=O)c2c(F)ccc(C(=O)O)c2s1",2.62902182060772,null,"CNC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O",2.60509459432186]
[null,null,"Cc1ccncc1[C@H](C#N)CCN(C)C",3.16660992330676,null,"O=C(C[C@H]1CC[C@@H](O)[C@@H]2[C@H](O)[C@H](O)C[N@@H+]12)c1ccccc1",4.86475251025634]
[null,null,"O[C@@H]1CN1CCCc1ccccc1",2.62536398211546,null,"CC(=O)c1cccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)c1",2.62762579715596]
[null,null,"CCCCn1cc(-c2ccncc2F)ccc1=O",2.22161271105978,null,"C[C@@]1(O)CCN2C(=O)CCc3cccc1c32",3.12937770011384]
[null,null,"CN[C@@H]1CCc2c(Cl)cc(C)cc2OC1=O",3.19144245535859,null,"CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1",3.96693783909659]
[null,null,"CCN(C)Cc1ccc2c(C)cccc2c1O",2.12332026432828,null,"Cc1nc2cnccc2n1-c1ccc(Cn2c(=O)sc3ccccc32)cc1",2.34624884401913]
[null,null,"Cc1cc(-c2cc(C)sc2C)ccn1",2.26636342592882,null,"O=C1COc2ccc(C3=C(c4ccc(F)cc4F)C(=O)OC3)cc2N1",2.67167593823514]
[null,null,"COc1ccc(C(=O)NCCN(C)C)cc1",1.50433518863504,null,"CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO",2.87102571951751]
[null,null,"CNCCc1ccccc1",1.37579827914235,null,"N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)NC(=N)OC[C@@H]3F)c2)nc1",4.06957661924491]
[null,null,"NCCSCCCc1cccc(-c2cccnc2)c1",2.1307643281399,null,"O=C(O)c1cccc(OCc2ccc(Cl)cc2)c1N1Cc2ccccc2C1=O",2.19732716004727]
[null,null,"CCS(=O)(=O)c1ccc2c(c1)C1=C3SCN=C3NSC1CC2",4.19524401052369,null,"NS(=O)(=O)NCc1csc2ccccc12",2.29771443748523]
[null,null,"Clc1ccccc1-c1ccncc1",1.53981667308574,null,"C=CC[N@@H+](C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1",3.70671061558202]
[null,null,"C[C@H]1[C@@H](c2ccccc2)C=CN1C",3.34520306735455,null,"[NH3+]CCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1",2.7351533987894]
[null,null,"CCC(C)Nc1cccc(-c2ccccc2)c1",2.00921141100167,null,"CCC(CC)O[C@@H]1C=C([P@@](=O)(O)OCCCCCCN=[N+]=[N-])C[C@H]([NH3+])[C@H]1NC(C)=O",4.9273878473723]
[null,null,"CCc1cc2c(=O)n(CC(=O)N(C)C)ccc2c(C)c1O",2.50034169735524,null,"COc1ccc2c(c1)C=C(CC1CC[NH+](Cc3ccccc3)CC1)C2=O",3.47475054209524]
[null,null,"Cc1cc(C)cc(C2CCN(C)CC2)c1",1.96541663528743,null,"COc1cc(OC2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C",3.45867116685561]
[null,null,"CN1C=C[C@H](c2ccccc2Cl)CC1",3.14355481045765,null,"CN1CCCC1=O",2.12543492255646]
[null,null,"CC/C(=C1/CCCNC1)c1ccccc1",2.63528172020251,null,"C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",2.95267548494807]
[null,null,"C1=COC2C=CC=CC2=C1",4.31393859144102,null,"CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O",3.49791408183536]
[null,null,"CCCCN/C=C/[C@@H](C)c1ccc(F)cc1",2.95042693088307,null,"O=C(O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O)C(=O)O",2.93762219861529]
[null,null,"Cc1ccccc1C[C@H]1C=NC2=CN(C)C=CN2C1",3.97395676968863,null,"COc1cccc(CNC(=O)c2nc3sccc3c(=O)[nH]2)c1",2.2402728077362]
[null,null,"Nc1cc(-c2ccccc2)ccn1",1.6268579686323,null,"Cn1cc(-c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N)cn1",2.78760293346293]
[null,null,"CN1CCC[C@@H](N(C)c2cc3c(ccc4ccccc43)cn2)C1",2.79143916995519,null,"COc1ccc(OC)c(CCC(=O)Nc2cc(-c3sc(/N=N/c4ccccc4)nc3-c3ccc(F)cc3)ccn2)c1",2.75665246379016]
[null,null,"Cc1ccccc1Cl",1.17409294569953,null,"O=C[C@H]1CCC[NH2+]1",6.01100127282805]
[null,null,"CC1C(=O)N=CC=C1C(F)(F)F",3.99259500453563,null,"COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(O)CCC[C@H](C)OC2=O",4.33345159130548]
[null,null,"C=CC(Cl)C(C)c1cccc(-c2ccccc2)c1",2.91700413162185,null,"Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1",2.70041135456181]
[null,null,"C/C=C(\\C)c1cccc(CCNCCCC)c1",2.13331754337901,null,"Nc1nc2ccc(C(F)(F)F)cc2s1",2.17439273144112]
[null,null,"O=C1COc2cc(C(F)(F)F)c3cccc4c3c2N1C=C4",3.06759720582982,null,"O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1cnn2c(O)cc(-c3ccccc3)nc12",3.14203812812065]
[null,null,"NCCc1cccc(-c2cccnc2)c1",1.74693137055216,null,"NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1",2.2920519891071]
[null,null,"Cc1cccc2cc(S(=O)(=O)N(C)C)ccc12",1.83295521060309,null,"NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl",2.1220151157753]
[null,null,"C/C=C/C[C@H]1CCCc2c(Cl)cc(CN(C)C)cc21",3.2823029578401,null,"CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1",3.39198264540597]
[null,null,"CCc1ccc(CCNCc2ccccc2)cc1",1.44743342308915,null,"CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1",2.56639042505072]
[null,null,"c1cncc(C2Cc3ccccc3-c3cc(CN4CCCC4)ccc32)c1",2.65649232369662,null,"O=C(O)[C@H]1Cc2c(o[nH]c2=O)C[NH2+]1",5.12053512862049]
[null,null,"CNc1ccc(C)c2ccccc12",1.6862023279714,null,"CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1csc(N)n1",4.31258915451273]
[null,null,"Cc1cnc2ccc3ccc4c(c3c2c1)CCCO4",2.32781240506297,null,"Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(F)c3)CC(F)(F)C2)n2ncnc2n1",3.39543369250509]
[null,null,"ClC1=C(Cl)c2ccccc2C(c2cccnc2)C1",2.9865202720592,null,"COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c(OC)c1",2.18761218177135]
[null,null,"Fc1ccc(Cl)c(-c2ccccc2)c1",1.38338327799983,null,"CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",2.79770172775296]
[null,null,"Fc1ccc2c(C3CCNC3)cccc2c1",2.52662339569485,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)C[C@H]1O",4.45675354181639]
[null,null,"O=C1Cc2ccccc2CN1c1ccoc1",2.53967678958728,null,"ON1CC=CCC1=S",4.02657686178345]
[null,null,"COc1cc2c(cc1C)CN(C)CC2O",2.90774088015479,null,"O=C1CCCC/C(CO)=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1",3.47891350442041]
[null,null,"CC1=CC=CC=C2CCN(C3CCN(C)C3)NC12",4.37487000353274,null,"O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O",3.21382124569782]
[null,null,"CCc1cccc([C@@H](C)CCN2CCNC2)c1",2.82343872654327,null,"[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cnccc1Cl",3.38354380303827]
[null,null,"CCCCCC1=CS(=O)(=O)c2c(CC)cccc2C1C",3.49722222295415,null,"O=C(O)CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1",1.75738662612068]
[null,null,"COc1ccc2ccc3ncccc3c2c1",1.67129610218957,null,"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O",2.61543583029923]
[null,null,"Fc1ccc2ccccc2c1Cl",1.64652527181507,null,"CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1",3.25045729355855]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"C[C@@]1(C(=O)O)CC=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC1",3.55745027016363]
[null,null,"CCc1cc(C(=O)NCCS(C)(=O)=O)cc([C@H](C)c2ccccc2)c1O",2.77269420718692,null,"O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",2.76037007023482]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1",3.61006489333764]
[null,null,"Nc1ccc(-c2ccc(F)cc2)cc1",1.39106097030752,null,"C[NH+](C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1",2.83269701651042]
[null,null,"Nc1ccncc1-c1ccccc1Cl",1.94406250876906,null,"OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O",5.36171406474968]
[null,null,"CN1CCc2cc3ccccc3cc2CC1",1.83614782068384,null,"CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1C(=O)O",2.32861373846885]
[null,null,"Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1",2.17680923216424,null,"C[C@@H](C[NH+]1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1",3.91824220425002]
[null,null,"C/C=C\\C=C\\C=C/C=C(\\O)c1sc(CCCCC)c(NC(=O)c2ccncn2)c1O",3.48601810513638,null,"CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C",4.55728785018912]
[null,null,"Oc1ccccc1-c1ccccc1O",1.58446198958571,null,"O=C1N=CCC=C1c1c(C(=O)O)n(Cc2cc3c(=O)[nH]cnc3cc2F)c2cc(F)c3ccoc3c12",3.59027792394294]
[null,null,"C=C/C=C/C(C)CC(/C=C/C(C)=C/CCCN)c1ccc(OC/C=C/C)c(O)c1O",4.35168881916189,null,"COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)[C@@H]2CC2(F)F)CC4)cc1",3.38518481110656]
[null,null,"CC1=CNC2=C(C(=O)Nc3ccc(CF)c(C)c3)c3ccccc3N(C)C2=N1",3.1487278951982,null,"CC(=O)NCc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NC2CCCC2)c1",2.61017826953033]
[null,null,"Cc1cccc(-n2ccn(CCc3ccccc3)c(=O)c2=O)c1",2.04460201073607,null,"O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1",4.02566083152564]
[null,null,"Cc1cc(OCc2ccccc2)c(O)c(-c2ccccc2O)c1",1.91482578695984,null,"C[NH+](C)NC(=O)CCC(=O)O",3.78765143519832]
[null,null,"O=C(O)c1cnc([C@H]2CC=CCC2)c(F)c1O",3.54284002919199,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1",3.47992758296399]
[null,null,"O=C(Nc1ccccc1)c1ccccc1",1.05744955237034,null,"CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1",2.85309578258921]
[null,null,"N=C/C=C/c1cnc2sc3ccccc3n12",3.1914506030079,null,"O=C(O)[C@H](Cl)Cc1ccccc1",2.25220547148803]
[null,null,"CC(C)C/C=C/C/C=C/C=C/C=C/C(=O)NC(=O)c1ccncc1",2.91631719313029,null,"CCn1c(CSc2nc(=N)[nH][nH]2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1",3.11172946185893]
[null,null,"O=C(CCC1=CCCCC1)Nc1ccccc1",1.86440873568671,null,"O=c1cccc2n1C[C@@H]1C[NH2+]C[C@H]2C1",5.20870529857435]
[null,null,"C/C=C\\C(C)=C/C/C(O)=C(O)\\C=C\\C(=C/C(C)c1ccccc1)C1C=CC=C(F)C1",4.60866060520717,null,"CCCCNc1ncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(N[C@H]2CC[C@H](O)CC2)n1",2.53496858882243]
[null,null,"Cc1c(-c2ccccc2)sc(/C=C/c2ccncc2)c1O",2.48548573896937,null,"Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc([C@@H](C)O)cc2)c1",2.77071107582786]
[null,null,"C/N=C(\\C)COC1C=C2C(=C(O)C1=O)c1ccccc1C2(C)C",3.93548679993714,null,"CC1(C)CCC[NH2+][C@H]1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F",4.7922279331275]
[null,null,"C=C/C=C/CNC(=O)N1CC(CCC=C)=NC(c2cc(Cl)cc3ccccc23)C1=O",3.85787610818243,null,"OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O",3.47310789254672]
[null,null,"C=CC1=CCN2[C@H](C1)N(c1ccnnc1)C[C@H]2C(=O)Nc1cccc(C/N=C/C)c1",4.33845200346408,null,"N#Cc1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1",3.23530542925143]
[null,null,"OCCCc1cc([C@@H](O)/C=C2/CCc3c(O)c(O)c4ccccc4c3C2)c(O)cn1",3.80406506745845,null,"CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)O",3.56631890948459]
[null,null,"COc1cccc(-c2nc3c4c(ccccc2-4)C2C=CC=CN2C3=O)c1",3.31201960491743,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1",4.39050628777952]
[null,null,"COc1c(OCCN2CC=NCC2)c2ccccc2c2nc3ccccc3cc12",2.74459390184322,null,"CC(C)(C)c1cccc(C2C=CC=NC2=O)c1",3.18098405537857]
[null,null,"C/C=C(\\CC)C/N=C(\\C=C\\C/C=C/C(C)c1ccc(-c2ccccc2)cc1)C(C)=N",3.75386868736795,null,"O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2F)c(=O)[nH]1",4.0223732418205]
[null,null,"CCc1cccc(C(=O)NC(=O)Nc2ccncc2)c1",1.83533037029022,null,"CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1",2.86756372301407]
[null,null,"C1=NC2SC3=C(CCSC3)N2C=C1c1cccnc1",4.37763217638719,null,"Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(=O)O)C2)c1Cl",3.2058881336302]
[null,null,"Cc1cccc(C2=CCNC(=O)C2)c1",2.61633481646136,null,"CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O",4.01601635901554]
[null,null,"Oc1cccc2c1C=Cc1cc(-c3cccc(C(F)F)c3)c(O)c(O)c1O2",3.00651057722263,null,"O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12",2.25318859758923]
[null,null,"CN1C(=O)N2C(=O)c3ccccc3C[C@@H]2c2ccccc21",2.75679438365922,null,"C[N@@H+]1CC[N@H+](C)[C@H](CC[N@@H+]2CC[C@H](c3ccc(F)cc3)C2)C1",6.35956355002564]
[null,null,"Nc1ccc(C(O)Cc2ccccc2)nc1",2.43937027536468,null,"N=C(N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(=N)N)cc3)n2)cc1",2.596810390332]
[null,null,"CN1C=CC(/C=C\\Cc2ccccc2)=CC1",2.86489348353163,null,"CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C",2.41139104949445]
[null,null,"C=CCCCNC(=O)c1cc(Cc2ccccc2)c2c(c1)C(C)(C)COC2",2.66178809970015,null,"CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O",4.24619409793522]
[null,null,"CN1CC[C@H](/C=C/C(/C=C/C(O)c2ccc(C=N)cc2)c2ccncc2)NC1",4.61928719077488,null,"COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F",2.25229359655598]
[null,null,"C=CCN(C)C[C@](C)(c1ccc(CC(=O)/N=C/c2ccccc2OC)cc1)C(F)F",3.46365699244346,null,"O=[N+]([O-])c1ccc(O)c2ncccc12",2.07713265669805]
[null,null,"C=C/C(=C\\C(=C(O)\\C=C(/O)c1ccc(C(C)=N)cc1OC)c1ccccc1)C(N)=O",3.28642543986764,null,"Oc1ccc(NCc2c(O)ccc3ccccc23)cc1",1.8521189784153]
[null,null,"CC/C=C/CC1=C(C)c2cc(-c3ccccc3)cc(O)c2N=C2CC=NC=C21",3.44675284380796,null,"CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)C(C)(C)C",4.1218928149495]
[null,null,"C=CC(/C=C/C(=O)/N=C1\\C(=O)N2C[C@@]3(C)CN3[C@H]2c2ccccc21)c1ccccc1",4.62345754500309,null,"NC(=O)c1ccc2c(n1)-c1sccc1CCO2",2.65719813600068]
[null,null,"N=CC[C@@H](C(=O)Nc1cc(CCC(=O)O)cc(Cl)c1O)c1cncnc1",3.42789986807532,null,"O=S(=O)(O)c1ccccc1[C@H](c1ccc(O)c(Cl)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(Cl)c1",4.07455514655153]
[null,null,"Cc1cc(C2=CCCCC2)cc2c1OC1=NC(=O)[C@@H](CC(=N)NC=N)CN1C2=O",4.40077530951375,null,"O=C(CN(CCO)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO",2.04163441133789]
[null,null,"Cc1cccc(NC(=O)C/C(=C/CCC=S)[C@@H]2CCC=NC2)c1",3.8127323543827,null,"CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C",4.35131586600849]
[null,null,"CC(/C=N/Cc1cccc(NC(=O)CCc2ccccc2)c1)C(=N)N",2.8994008943116,null,"CN1C(=N)N[C@](c2ccsc2)(c2cccc(-c3cccnc3)c2)C1=O",3.43116199940369]
[null,null,"C/C=C/C(c1cccc(CC)c1)[C@H](C)c1cc(OCC)c(OCC)c(OCCC)c1",3.37360346235003,null,"COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C=O)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(O)cc2)cc1",3.47508557232767]
[null,null,"C=C/C(=C\\C)C[C@@H]1C2=NC(=O)CC=C2c2c1ccc(C(=O)N[C@@H](C)C(F)CC)c2O",4.75772989315101,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1",1.96817327221744]
[null,null,"O=C(CNc1ccccc1)NCc1cc(F)cc(F)c1",1.76698624073556,null,"O=C(O)COP(=O)(O)O",2.63849933589688]
[null,null,"O=C1N=Cc2cc(Nc3ccccc3)ccc2C1/C=C/Cc1cccc(O)c1",3.25881661933436,null,"CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1",4.78495556410518]
[null,null,"NC(=O)NCCCNC(=O)NCc1ccccc1",1.75084348029055,null,"COc1ccc(-c2c(-c3cc(C(C)C)c(O)cc3O)noc2NC(=O)C2=CC2)cc1",2.82622695210797]
[null,null,"Fc1cncc(-c2ccc(Nc3cccc4ccccc34)nc2)c1",2.07045143887625,null,"CN(C)c1cccc2c(S(=O)(=O)NCCCCNC(=O)CCS)cccc12",2.39072226953032]
[null,null,"CCC(C)c1cc(O)c(-c2ccccc2)s1",2.91184231549846,null,"COc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O",1.83511099443747]
[null,null,"CC(C)C1=NC(=O)C(C(=O)/N=C/c2ccccc2)=CC1",3.09911194923759,null,"Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(C)C)NC(=O)c1cccc(N)c1",3.39559972024351]
[null,null,"C(=N/c1cc(-c2ccccc2)c2ccccc2n1)\\c1nccc2ccncc12",2.6719124897176,null,"O=C(NCc1ccc(S(=O)(=O)C2CC[NH+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1",3.76780626724819]
[null,null,"Cc1c(C(C)C)cc(-c2ccncc2)c(=O)n1C",2.39666377764026,null,"NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1",1.82998276065078]
[null,null,"CC1=NC([C@H](c2ccccc2)[C@@H](C)c2ccccc2)C=C(c2ccc(C)c(C)n2)O1",3.90476550552502,null,"Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O",3.19618359870729]
[null,null,"CC1Cc2ccccc2[C@](C)(c2ccc(OC[C@H]3CCC[C@H](C)O3)c(O)c2F)C1",3.99572263859436,null,"CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O",3.05859813889668]
[null,null,"CCC/C=C/C1=CC(C)=CC(C)=C2Cc3cc4ccc(NC=N)cc4cc3C(=O)N12",3.65282027708208,null,"Cc1cccc2c(=O)[nH]c(-c3ccc(C[NH+]4CCCC4)cc3)cc12",3.33733236442957]
[null,null,"C/C=C\\C(C)c1cc(-c2ccc(C3=NC(=O)[C@]45OC(=O)[C@@H]4[C@H]5N3)c(O)c2)ccc1C",5.02792897779313,null,"CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O",2.12076473633736]
[null,null,"Cc1cccc2cn(C(=O)C/C=C/c3ccccc3)cc12",2.55249431400089,null,"COc1cc2c(cc1OCCCN1C=CCC1)N[C@@H](C1CCCCC1)C[NH2+][C@@H]2[NH2+]C1CC[NH+](C(C)C)CC1",5.29675250668577]
[null,null,"NCCCCCn1ccc(-c2ccccc2-c2ccccc2)nc1=O",2.12776166821036,null,"COc1ccccc1NC(=O)Nc1nn(C)c2cccc(OC)c12",2.12670769086784]
[null,null,"COc1cc(-c2ccccc2)ccc1NCCc1ccncc1",1.78793751053039,null,"C[C@]1(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)NC(=O)NC1=O",2.8583616743766]
[null,null,"OCCOCCOc1ccc(C(F)(F)F)c(C(F)F)n1",2.74587476975041,null,"O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1",2.17847160996016]
[null,null,"COc1c(O)c(OCc2ccncc2)c2ccccc2c1-c1ccccc1",2.1411101877387,null,"CCCCCC[C@@H](O)[C@H](CCCCCC)C(=O)O",2.80902036580783]
[null,null,"CCCCC/C=C/C(=O)N1CC(c2ccncc2)=NC=N1",3.15874475536281,null,"OC(c1ccc(Cl)s1)(c1ccc(Cl)s1)[C@H]1C[N@H+]2CC[C@@H]1CC2",5.51236355002564]
[null,null,"NC/C=C/C(=O)N1CC=C(c2ccc(-c3ccncc3)c(Cl)c2)C1=O",2.9517504777801,null,"O=C1N=CCc2cc(NC(=O)[C@@H]3C[NH2+]C[C@H]3c3ccc(Cl)cc3)c(Cl)cc21",4.18750544139991]
[null,null,"O=C1Sc2cccc3cc4ccccc4c1c23",2.41054258184055,null,"CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O",4.14581728933966]
[null,null,"Cc1c(N)c2cc([C@H](C)/C=C/C=C\\c3cccnc3)cc(O)c2oc1=O",3.59382971528291,null,"COCc1cn([C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)nn1",4.4957128066678]
[null,null,"CCc1c(CC(=O)N2C=CC=C(c3ccccc3)C2)cc2cccc3c2c1CCC3",2.92188050126966,null,"Cc1cc(C)c(N)c(C(=O)O)c1",1.92090533311999]
[null,null,"Cc1ccc2c(c1)[N@@H+]([O-])C(=O)c1ccccc1-2",3.63091869122145,null,"CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1",3.15964446110912]
[null,null,"Cc1ccc(C(O)/C=C/c2ccccc2)c(O)c1",2.67020446976195,null,"CC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1",1.96152645998276]
[null,null,"CCCCNC(=O)c1nc(C(=O)NCc2ccccc2C(F)(F)F)ccc1CCC",2.36491314302549,null,"CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1",2.52636854386894]
[null,null,"C/C=C/CCc1ccnc(OCCc2cccnc2)c1",2.40285634297944,null,"O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCC[NH2+]2)cc1F",3.93520844555005]
[null,null,"CCC[C@H](NC1=NC=NC(=O)C1)c1ccccc1",3.31879867442606,null,"CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=N)N3)s2)c1",4.29394577815116]
[null,null,"C=CC/C=C(/C=N/C(=O)CNC(=O)c1ccncc1)C(\\C)=C/C=C/N1CC=CC=N1",4.0838243010745,null,"CCCCCCCOc1cccc(C(=O)O)c1",1.56608677414824]
[null,null,"O=C1c2nc3ccccc3c(=O)n2CC2=NCCCN12",2.80940385905191,null,"COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C",2.75166602177937]
[null,null,"C/C=C/[C@@H](C)Cc1ccc(O)c(-c2ccc(OC)c(OC(C)=O)c2)c1",2.87701517666121,null,"O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O",3.42544029412917]
[null,null,"O=C(Nc1cccc(O)c1)/C(=C\\C/C=C/c1ccccc1)Cc1ccc(F)c(Cl)c1",2.56752877334641,null,"C[C@@]1(c2ccc(F)cc2F)CCSC(=N)N1",3.76126203577818]
[null,null,"Oc1cccc2cc3ccccc3nc12",1.78833451740531,null,"C[C@@H](c1cccc(O)c1)[NH+](C)C",3.89368405540411]
[null,null,"CN1C[C@@H](Nc2ccc(-c3ccncc3)cc2O)CC2=CCN=C[C@@H]21",3.99903999139438,null,"C[C@](COC(=O)CCCC(=O)O)([C@@H](/N=C\\CC=O)C(=O)O)S(:O):O",4.57077651931614]
[null,null,"CC1=CN2C(=O)C(=O)N3C=C4C=CC=C[C@@H]4C=C3[C@@H]2C=C1",4.88324689619785,null,"O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1",1.87623713233089]
[null,null,"O=C(Nc1ccccc1)c1cccc(-c2ccccc2)c1",1.32205354599048,null,"O=C(O)c1ccc2c(c1)OCO2",1.69426192339878]
[null,null,"CC(C)c1ccc(-c2ccc3ccccc3c2)c(O)c1OCc1cccnc1",2.24212036517548,null,"Cn1cc(NC(=O)c2cn(Cc3cccc(Cl)c3)c(=O)c3ccccc23)cn1",2.18729216004727]
[null,null,"CNCCCc1nc(-c2cccnc2)cc(C(=O)Nc2ccc(C)c(C)c2C)c1O",2.53396798878214,null,"CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F",2.5390181161691]
[null,null,"C/C=C\\C=C\\CN(Cc1ccncc1)c1ccc(-c2cccc(CC)c2)c(Cl)c1O",2.89053217227307,null,"CC[C@H](C)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1",2.29196287417238]
[null,null,"CC(C)(C)C1C=NC(=O)C(/C=C/C2C=COCC2)=C1",4.94613613801299,null,"O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)NCCc3ccccc3)c2)c(Br)c1",2.25138009617534]
[null,null,"CCCOC(=O)CC1=C(Cc2cccnc2)CC(C(=O)NC(=O)c2ccccc2)=C1",2.82329943524266,null,"O=c1cc(-c2ccccc2)oc2ccc(Cl)cc12",1.78058791119901]
[null,null,"Cc1ccc(N2CC3C=Cc4nn(C(C)C)cc4N3CC2=O)cc1C",3.64403760379929,null,"COCc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1",2.58338110669316]
[null,null,"Cc1ccc(CC(=O)N2CC[C@H]3COC[C@H]32)cc1C",3.10787580903379,null,"COc1cccc(CC(=O)Nc2nc(-c3ccnc(N)c3)cs2)c1",2.11441875716727]
[null,null,"C=CC1C=C(CCc2c(O)c3c4n(c2=O)CC[C@@H]4C(C)C2=CCOC2=C3O)C=CS1",5.22266460896604,null,"CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(OC)c3)cc21",3.88277641204388]
[null,null,"O=C(O)c1cccc(Oc2cccc(F)c2)c1O",1.85910188753037,null,"COc1ccc2ncnc(N)c2c1",1.84884598701506]
[null,null,"O=C(N[C@@H](O)C(=O)Nc1ccccc1)c1ccncc1",2.39449659910431,null,"COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(C)(C)O)cc1",4.38907717927018]
[null,null,"O=C(Nc1cnc(-c2ccccc2)cc1O)[C@H]1CCN[C@@H](c2ccccc2)C1",3.10684635513754,null,"C=CC[N@H+](Cc1ccccc1C(=O)NCc1ccccc1)Cc1ccc2c(c1C(=O)O)OCO2",3.64603063116027]
[null,null,"N=CC1=CN2C(=O)c3ccccc3C3=CC=CC(=N1)C32",4.05071011299514,null,"O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1",3.26579757999708]
[null,null,"C=CC/C=C/C1=C(NCC(=O)/C=C/N)C(=O)N=C1",4.25825265676114,null,"O=C(O)CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(/C=C3\\SC(=O)NC3=O)cc2)cc1)C(=O)O",2.90236336685698]
[null,null,"Cc1cc(C2=NCc3cnccc3N2)c(O)c(Cl)c1/C=C/C=C/C(=O)O",3.44622042729295,null,"Cn1cnc(N)c2ncnc1-2",2.72310505093742]
[null,null,"CCOC(=O)C1Cc2c(Cc3ccnc4cnccc34)nc(C)n2Cc2sccc21",3.69047842991749,null,"CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1",3.23069052582518]
[null,null,"Oc1c(Cl)cccc1-c1ccccc1",1.57801520107675,null,"O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1",4.5182992950125]
[null,null,"COc1ccc2cccc3c2c1Oc1ccc(C(N)=O)cc1-3",2.22383764290104,null,"CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(C[NH3+])c1",4.03667186301449]
[null,null,"O=C(CNc1ccccc1)Nc1cccc(C(F)F)c1",1.81095871037119,null,"C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O",3.62439383129941]
[null,null,"CC1C=CC(NC/C=C/C[C@@H](C)c2ccc(N3C=COCC3)c(O)c2)=N1",4.59632168830627,null,"CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]",2.61036208197063]
[null,null,"COC1=CCC(Oc2cc(-c3ccccc3)cc(/C=C/c3ccccc3)c2O)=C1",2.70018148260719,null,"COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",2.07767130306627]
[null,null,"Cc1ccc(Sc2ccc(-c3ccccc3)cc2O)cc1F",2.00340247806587,null,"CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1",3.51072262078607]
[null,null,"COc1cc(-c2ccccc2)ccc1Nc1ccc2cnc(C(N)=O)c(N)c2c1",2.27213999103002,null,"CCC1(CC)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O",3.49523084497343]
[null,null,"C#Cc1cc(Nc2ccc(CCCN)cc2F)cs1",2.80844381531938,null,"C[NH+](C)[C@H]1CC[C@H](Oc2ncnc3ccc([N+](=O)[O-])cc23)CC1",3.37529598599158]
[null,null,"OC1=CC=CC2=CSC3=C(N3)C12",4.76394573122829,null,"Oc1ccc(Cn2cnc(F)c2)c2cccnc12",2.71253524847712]
[null,null,"Cc1ccncc1C(C)c1cc([C@H](C)O)ccc1OC(=O)Nc1c(C)cccc1O",3.38157389793854,null,"C[NH+](C)CCCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",3.25838314663473]
[null,null,"C[C@@H](O)c1ccccc1[C@H](/C=C/NC(=O)c1cc(C(F)(F)F)ncn1)C(=O)O",3.88344628601539,null,"Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CC[NH2+]CC3)c2)cc1Cl",3.40876623677795]
[null,null,"C/C=C/C[C@@](C(=O)O)(C(=O)NCC)c1ccc(CC(=O)NCc2cncs2)cc1F",3.5734670017113,null,"C[NH+](C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1",3.47668807138609]
[null,null,"N#CCCNC(=O)[C@H](C(=O)O)c1ccc(C(=O)O)cc1",2.65158553297746,null,"CC(=O)c1sc(Nc2ccccc2)nc1C",1.87213616765602]
[null,null,"N#Cc1coc(CNc2cccc([S@@](=O)NCC(=O)O)c2)n1",3.69806811545102,null,"[NH3+]CCCCc1ccccc1",2.43534024014338]
[null,null,"O=C1C=C(/C=C(\\CO)C(=O)N(O)OCCc2ccncc2)CC(=O)N1",3.68116310430851,null,"N#Cc1ccc(-c2ccc(C[C@@H](C[NH3+])NC(=O)[C@@H]3C[C@H](F)C[NH2+]3)cc2)cc1",4.43091871706335]
[null,null,"CCOc1cccc(-c2c(C(=O)O)cnc(C(=O)O)c2O)c1",2.35616104949444,null,"[NH3+]CCC[NH2+]CCCCCS",5.32580232140889]
[null,null,"O=C(NC1=CC(F)=C(O)C[C@@H]1F)NS(=O)(=O)C[C@@H](C(=O)O)c1ccncc1",4.22823926921593,null,"C[C@H](CCC[NH+]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",5.34027971098932]
[null,null,"O=C(CC1C(=O)NC(=O)N(Cc2ccccc2)C1=O)Nc1ccncc1",2.72283463938509,null,"CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)C1=O",3.31035930107374]
[null,null,"C/C=C(\\CC)C1=CNC(C(C)C(=O)N[C@]2(C(=O)OC)CC[C@@H](C=N)CNC2=O)=NC1",5.2758782984043,null,"O=C(COc1ccccc1P(=O)(O)O)Nc1ccccc1C(F)(F)F",2.27620236739836]
[null,null,"C[C@H]1C(=O)C(=O)N(c2cccc(C(N)=O)c2)[C@@H]2OC=C(CC#N)N12",4.12570209374171,null,"CN1CC(C(=O)NCC[NH3+])=CCC1=O",3.82111945208889]
[null,null,"O=C(O)CC[C@H](O)/C=C(\\O)c1cccc(O)c1",2.96248771296058,null,"C[S@@](=O)[C@@H]1[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O",5.62342653988911]
[null,null,"NCCSc1ccccc1",1.79786724465959,null,"CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(C[NH+]4CCOCC4)c(C(F)(F)F)c3)C2)n1",3.99369716889352]
[null,null,"O=C(O)c1c(-c2cccc(F)c2)coc1Cc1cc(O)c(NC2=CN=NC2)cn1",3.54770106609953,null,"C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1",5.9954073474535]
[null,null,"CNC[C@H](c1cccnc1)[C@H](N)c1ccc(/C=C/C=C/CCCC=O)cc1",3.64797195949719,null,"O=C(O)CCCCc1ccccc1",1.33026261903169]
[null,null,"CC(=O)N[C@H](c1ccc(C=N)cc1)[C@H](O)CNC(=O)C(=O)NC(=O)C/C=C\\NC=N",4.34123460681532,null,"Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1",2.16436346487842]
[null,null,"C/N=C(\\C(F)F)[C@H](CO)NC(=O)c1ccc(C(=O)c2ccncc2)nc1",3.32025756038302,null,"CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F",2.80599364596134]
[null,null,"O=C(O)/C=C/COc1ccc(/C=C/[C@H](O)C(=O)NCc2cccs2)cc1O",3.25700170482215,null,"OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O",3.13301326832212]
[null,null,"O=C(Nc1cccc(F)c1)C(O)c1ccc([C@@H](O)c2nccc(=O)[nH]2)cc1",3.11883049266443,null,"Cc1ccccc1-c1ccc(C[NH3+])cc1Cl",2.41596693688679]
[null,null,"NC(=O)NC1=NCC(CCC(=O)Nc2ccc(F)c(F)c2)=CC1",2.90774914797383,null,"CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@H](O)c1ccccc1",2.95150327485375]
[null,null,"C/C=N/C(=O)C(C=O)c1ccc(C(=O)NCC=N)c(-c2ccc3ccccc3c2)c1",3.5368326692684,null,"COc1ccc(C2=NO[C@@]3(C2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1",4.36780659442439]
[null,null,"CC(C)N1CN=C(NCc2ccc(N)c(F)c2O)C=C1N",3.56052621152528,null,"O=S1(=O)N[C@@H](O)c2ccc(-n3cc(CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)cc21",4.60079902975515]
[null,null,"OC1=CC[C@@H](O)C1",3.94333799347582,null,"CNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C",2.97015463396161]
[null,null,"O=C(CN1CNC(=O)NC1=O)N[C@H](CCCO)C(=O)O",3.190647071439,null,"C/C=C/O[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)CC[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1",5.45827636008343]
[null,null,"O=C(O)/C=C(O)\\C=C\\c1ccncc1",2.62213857385781,null,"COc1ccc(Sc2ccc(S(=O)(=O)N(C)C(C)C)cc2C(=O)N[C@@H](CC(=O)NCC(=O)O)Cc2ccc(C(C)(C)C)cc2)cc1",3.2880968833551]
[null,null,"O=C1CC=CC2N1CCN2[C@H](/C=C/C1=CN=C(c2cncnc2)SC1)CO",4.93619258716553,null,"COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12",1.97181602792519]
[null,null,"CCNC(=O)C(C(=O)O)/C(=C/CC(=O)NCc1cccc2ccccc12)CO",3.2024236333335,null,"C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OP(:O)c1ccccc1)C2",6.26403830288051]
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[null,null,"C/C=C/N1CC(=O)N(c2ccc(CC=N)cc2)C(C)C1",3.78916914103607,null,"Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OC[C@H]4CCOC4)c2)n(C)c(=O)n3C)c1",3.35949999938718]
[null,null,"CC(C)C1COC(=O)C=C1O",3.7204530093386,null,"c1cnc2cc3c(cc2n1)[C@@H]1C[NH2+]C[C@H]3C1",5.17582079611047]
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[null,null,"CCN(CCc1ccncc1)C(=O)NS(=O)(=O)/C=C(/C=C/CC=N)C(N)=O",3.53772949614155,null,"Cc1c(C#Cc2cnc3cnccn23)cccc1C(=O)Nc1cc(N2CC[NH+](C)CC2)cc(C(F)(F)F)c1",3.66741673611759]
[null,null,"O=C(O)CNCC(=O)/C(=C/C(=O)Nc1ccccc1)C(=O)O",2.53051874180214,null,"NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1",1.75013911815767]
[null,null,"CNC(=O)C(/C=C/[C@@H](CC(=O)O)c1ccc(C2=CN=CC2)c(/C=C(/C)N)c1)C(=O)O",4.51772410024871,null,"CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCCCCCOS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",4.31542190982907]
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[null,null,"CNC(=O)c1ccc([C@H](N)/C=C/c2cncnc2)cc1C(=O)Nc1ccc(Cl)cc1",3.0793133932503,null,"Cc1nc2c(O)cccc2c(=O)[nH]1",2.31777051923959]
[null,null,"C/C=C/C(O)=C(\\O)C(O)C(=O)N[C@@H](CC(=O)O)[C@@H](/C=C/c1cccc(N)c1)CC",4.33238644797532,null,"C[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1)C(=O)O",3.81468095816022]
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[null,null,"O=C(O)C1=CS(=O)(=O)C(=O)OC1=O",3.72186772203679,null,"CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CC[NH+](C)CC4)c4ncnc(N)c34)cc2s1",3.52900372429436]
[null,null,"C=C/C=C/CCNC(=O)/C=C/c1cc(O)cc(-c2ccc(C(C)N)cc2)c1",3.14226627972094,null,"O=C(O)c1cc(NC2C(=O)NC(=O)C2c2cccc(Cl)c2)ccc1Cl",3.14904186980186]
[null,null,"O=C(Nc1cccnc1)c1ccc2c(c1)[S@](=O)N=C(NCc1ccccc1)C2O",3.54812292256163,null,"NS(=O)(=O)[C@@H]1CC=C(SCc2ccc(Cl)cc2)S1",3.58154680460358]
[null,null,"C=CC[C@H](C=N)OC1=NC(=O)C(C(=O)N[C@H](CO)C(=O)Nc2ccnc(N)c2)C=C1",4.56496821906254,null,"C[N+](C)(C)CCCC(=O)O",2.46866813590628]
[null,null,"C=C/C=C/C(=O)CNc1ccc(C(=O)C(=O)Nc2ccncc2F)cc1",2.71501642307799,null,"NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F",2.77143138387167]
[null,null,"O=C(O)C[C@@H]1C(/C=C/c2cccc(-c3ccccc3)n2)OC=C(O)[C@@H]1O",3.92618178514853,null,"C[N@H+]1CCC[N@@H+](Cc2ccc3ncccc3c2)CC1",5.06883139511438]
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[null,null,"N/C(=C\\NC(=O)c1c(O)cc(C(=O)O)[nH]c1=O)c1ccccc1",2.84018372901779,null,"O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1",2.64502660766462]
[null,null,"CC[C@H](C=O)NC(=O)c1cc(CC(=O)NCC/C(C)=N\\C)ncc1C(=O)C/C=C\\N",3.92515965525229,null,"COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC",2.36339846696169]
[null,null,"C/C=C(\\CC)CC[C@H](NC(=O)CCCC(=O)NCCCC)C(=O)Nc1cccnc1",2.95535952123996,null,"CO[C@H]1CC[C@@]2(Cc3ccc(-c4cncnc4)cc3[C@@]23COC(=N)N3)C[C@@H]1C",5.36910313412437]
[null,null,"CC(C)CNC(=O)/C(=C/CCCc1ccncc1)COC[C@@H](C)C(=O)O",3.1950729449984,null,"O=C(O)CCCC[P@](=O)(O)Oc1ccc([N+](=O)[O-])cc1",2.82214194323387]
[null,null,"O=C(O)CC(=O)CC1=NOC(=O)[C@H](O)C1CO",4.26386524222162,null,"CCCc1ccccc1",1.0804143977581]
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[null,null,"Nc1cc(C(C(=O)O)C(=O)NCCc2ccncc2)cc2c1N=C1C=CC=C[C@@H]1O2",4.0226746609189,null,"CCc1ccc(/N=C2\\SC(Cc3ccncc3)C(=O)N2CCOC)cc1",2.90318732961378]
[null,null,"N=C1N=NC(=O)N1C(N)/C=C/C(=O)OCC(N)=O",4.22449734306512,null,"O=C(O)c1ccc(Cn2ccnc2)o1",2.32157443184598]
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[null,null,"CC(C)CCN1C(=O)CC(C(=O)N[C@H](CO)C2=C[C@]34C(=N)[C@]3(CO)[C@H]4C=C2)=NC1=O",5.53366465187515,null,"C=CC/N=C1/NN=C(c2ccc(Cl)cc2)CS1",3.17724271998812]
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[null,null,"CC1C(=O)OC(=O)C(C2C=CC(=O)N(CC(=O)Nc3cccc(N)c3)C2=O)=C1O",3.81554089446315,null,"O=C(O)CCc1nc2cc(Cl)ccc2s1",2.04065399792479]
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[null,null,"N=Cc1cnc(N)c(C(=O)O)c1O",3.20793205770113,null,"CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(O)cc(CC)n1",3.43817261382891]
[null,null,"COc1ccc2cc(C(=O)O)cc(OCC(=O)NP(=O)(O)O)c2c1",2.46607256730362,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCC2)cc1",3.47958138481279]
[null,null,"O=C(O)[C@@H]1C[C@@H](O)[C@H](CO)O1",3.59308127919695,null,"Clc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1Cl",2.45657557758865]
[null,null,"O=C1C/C(=C2\\O[C@H](C(=O)COP(=O)(O)O)C[C@@H]2O)CC(Cl)=N1",4.76018485981033,null,"O=C(NCC1CCN(c2ccccn2)CC1)N1CCCC1",2.05169672216914]
[null,null,"Cc1c2cc(O)ccc2c2n1CC(C(=O)O)=NC2=O",3.1715717245896,null,"CC1=C(COc2cccc([C@H](O)CC[NH3+])c2)C(C)(C)CCC1",3.60085442306197]
[null,null,"C/C=C/CCCCCOP(=O)(O)O",2.65779271704179,null,"CCCC[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1",3.84461864305323]
[null,null,"NC(=O)c1cc(C(=O)NC(=O)/C=C/CC(=O)O)ccn1",2.54345169282733,null,"C/N=C1\\CC(=O)NC(=O)N1",3.773648853855]
[null,null,"Nc1cc(-c2cccc(COP(=O)(O)O)c2)ccn1",2.31041033684817,null,"CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O",2.55633376335844]
[null,null,"CC1=C(C/C=C(Cl)\\C=C\\N)C(=O)CO[S@]1(N)O",5.15465888352914,null,"C[C@@H]1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)C[C@H](C)[NH2+]1",4.00345445789598]
[null,null,"COCCCCCC(=O)NC(=O)c1ncco1",2.47520504337901,null,"COC(=O)Cc1cn2c(n1)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO",4.02541012599882]
[null,null,"C[C@@H](C(=O)O)C(=O)Cn1c(C(=O)O)ccc(/C=C/CC(=O)O)c1=O",3.47875565512915,null,"CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1",2.78998514100601]
[null,null,"NC(=O)CC[C@H]1CCCC2=CC(C(=O)OCC(=O)O)=CC(=O)[C@@H]21",3.82645052126699,null,"O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CC[NH2+]CC4)cc3)cc2C1=O",3.80278850111124]
[null,null,"O=C(O)CN1C(=O)CO[C@H](N2C=CSC2)C1=O",4.00326294244894,null,"O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O",2.55346172504588]
[null,null,"O=C(O)C1=NC(=O)C(c2ccncc2)CC1",3.30961462319076,null,"O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2",3.28311445539182]
[null,null,"CC1=C(CCC(N)=O)C(=O)[C@@H](CC(=O)O)C(OCC(=O)O)=C1",3.58317099044033,null,"COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1",2.82830816338075]
[null,null,"CC1=C(N)C(=O)N(C(=O)CC2=CSC(=O)C2)[C@@H]2C=C[S@](=O)[C@H]12",5.37261257594855,null,"O=S(=O)(O)/C=C/c1cc(Br)ccc1O",2.61268682269837]
[null,null,"CN1C=NCN2C(=O)C3=CC(C(=O)O)NC(=O)[C@@H]3CC12",5.02000837079658,null,"O=CC1=CN=C(C(=O)O)CS[C@H]1c1cn2c(n1)COCC2",4.28280207596691]
[null,null,"O=C(O)C/C=C1\\C=CC(Nc2ccccc2)=NC1=O",2.95550535378092,null,"COc1ccccc1[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1",3.14762826997692]
[null,null,"CN1C=C2C(=CC1C(N)=O)C(=O)NC(=O)[C@H]2N",4.50045908837547,null,"Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O",2.44474770611756]
[null,null,"O=P(O)(O)OCCCCc1ccncc1",2.22248366825446,null,"Clc1ccccc1Nc1ncc(-c2ccccc2)n2cncc12",2.23849746528152]
[null,null,"O=C(O)C1=NC(=O)[C@H](c2ccc(O)cc2)CC1",3.14269502100868,null,"O=C(c1ccccc1)c1ccccc1",1.15392861571089]
[null,null,"CCNc1cc(O)c2c(c1)SC=C(N)C2",3.46598037155116,null,"CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O",2.55470577476917]
[null,null,"Cc1cc2c(O)c(C(=O)O)cc(OCC(=O)O)c2cc1O",2.34127411493766,null,"CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1",2.63190930466085]
[null,null,"O=C(O)CCCC(=O)C(=O)O",2.07923385278074,null,"CC[C@@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1",3.8784825718396]
[null,null,"O=C(O)C1NC(=O)[C@@H](c2ccc(O)cc2)NC1=O",3.15265929830391,null,"On1ccc(C(F)(F)F)cc1=S",3.02562741748724]
[null,null,"O=C(O)C(=O)O",1.6865471163335,null,"CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12",2.75965416934609]
[null,null,"O=C(O)C1(C(=O)O)C=C(O)[C@H](c2ccncc2)C1",3.58171849691127,null,"CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1",2.51551488491494]
[null,null,"O=C(O)CC[C@H]1CC=C(O)CC1",3.21402225470481,null,"O=C(CNS(=O)(=O)c1ccccc1)NO",1.8961972839071]
[null,null,"O=C(O)C(=O)OCCC[C@H]1C=C(O)CCC1",3.45070539242153,null,"CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1",4.05111783168798]
[null,null,"COc1cc(NC(C)=O)cc(OC/C=C(/O)CCC(=O)O)c1Cl",2.61766433873065,null,"CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc2ncsc2c1",3.97624857069665]
[null,null,"O=C(O)C1=CCC[C@H](CCCCO[P@@](=O)(O)OP(=O)(O)O)C1",3.75172723269168,null,"N=Cc1nc(N2CCOCC2)nc(N(Cc2cn3ccccc3n2)C2CCCC2)n1",3.1648266688661]
[null,null,"O=C(O)c1ccccc1",1.05491723799478,null,"O=C(O)COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)O)ccc1-2",2.37850706035246]
[null,null,"Cc1ccc(/C=C/C(=O)NC(=O)CC2=CCC(=O)O2)c(O)c1",2.97656698896481,null,"O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)o1",1.94181700681686]
[null,null,"O=C=NC(=O)Cc1ccc(O)cc1",2.55380513462421,null,"[NH3+]CCCNC(=O)C1=c2ccc3c(c2N=N1)C(Nc1cccc(F)c1)=NN=3",3.86833957130547]
[null,null,"O=C(Cc1cccnc1)NC(=O)c1cncnc1",2.15946927214576,null,"C[NH+](C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1",5.72924648033253]
[null,null,"NC/C=C/c1ccnn(-c2ccc(-c3ccccc3)c(O[P@@](=O)(O)OPO)c2)c1=O",3.88463269311926,null,"CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1",2.35127037460591]
[null,null,"O=C(O)C/C=C/C(/C=C/c1cccc(F)c1)=N\\C(=O)Cc1ccncc1",2.91617522750939,null,"Cc1ccc2sc(CO)cc2c1",2.1906872627653]
[null,null,"O=C(O)CC(=O)O",2.05209145982724,null,"O=c1[nH]c(-c2cccc(NS(=O)(=O)c3cccs3)c2)cs1",2.5054751588937]
[null,null,"O=C(O)C1=CC(=O)N(c2ccncc2)CC1",2.63093616765602,null,"O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1",2.92141139591009]
[null,null,"CC1=NC(C(=O)O)=CC(=O)C1C1=CCS(=O)(=O)C1",4.30358195844973,null,"c1ccc(C[C@H]2CN(c3cc(-c4ccncc4)c(-c4ccc5ccccc5c4)nn3)CC[NH2+]2)cc1",3.49543339744495]
[null,null,"C[C@H]1CC(=O)N[C@@H](C(=O)O)C1",3.33892207360137,null,"O=C(c1ccccc1)N1CCCCC1",1.32055188025123]
[null,null,"Cc1ccc(C(=O)O)cc1OC(=O)O",1.82518120939276,null,"COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1",2.08158420320961]
[null,null,"NC/C=C/[C@@H]1CCC(C(=O)O)=NC1=O",4.10955450681392,null,"CC[C@@H](C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CO[P@](=O)(O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O",3.88360134467993]
[null,null,"COc1ccc(C(=O)N/C=C/CC(=O)O)cc1OC",2.33126196127599,null,"CO[C@H]1C[N@@H+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1",4.2969992534925]
[null,null,"NC1C[C@H](c2ccncn2)C(=O)N1",4.10358310893459,null,"CCCCCCCCOc1ccc(C(=O)CC(O)C(=O)O)cc1",2.41778178620088]
[null,null,"COC(/C=C/C(=O)N/C(=C/Cc1ccc(C(=O)O)cc1)C(=O)O)=C(/C)O",2.95852948946366,null,"O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1",1.62756646980641]
[null,null,"C[C@H]1CCN(CCC(=O)O[P@@](=O)(O)OP(=O)(O)O)C(=O)[C@H]1/C=C/CC(=O)O",4.41222007767457,null,"COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1",2.40528999693871]
[null,null,"O=C(O)COc1ccc(O)c(O)c1",1.81043975000882,null,"Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1",2.69759522708936]
[null,null,"CNC(=O)C[C@H]1C[C@@H]2N[C@@H](c3cccnc3)C(=O)N2C1=O",4.01670973619526,null,"COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O",2.69379066643112]
[null,null,"CC1=NC(=O)C(=O)C(C(=O)CC(=O)NC(=O)Cc2ccncc2)=C1",2.97620692986414,null,"Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl",2.70999985235497]
[null,null,"COc1ccc(C(=O)NC(=O)CC(C(=O)O)c2cccc(O)c2)cc1OC",2.57062653795488,null,"C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4",5.34932937806977]
[null,null,"CC1=CC(C(=O)O)=NC(=O)[C@H]1/C=C/CC(N)=O",4.13076042199068,null,"CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1",3.09906667207132]
[null,null,"COc1cc2c(OCC(=O)NP(=O)(O)O)cc(C(=O)O)c(O)c2cc1OC",2.65031250029956,null,"Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O",2.27632789853177]
[null,null,"CC[C@@H]1CCC[C@H](OC(C(=O)O)C(=O)O)[C@H]1CCC(=O)O",3.86581624578737,null,"[NH3+]Cc1csc(-c2cccs2)n1",3.15811035261662]
[null,null,"CC1=C(C2=CSC(=O)C2)C(=O)N(C/C=C/C(=O)c2cccoc2=O)[C@H](C(=O)O)C1",4.1450999155175,null,"CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)O",5.17429051208043]
[null,null,"O=C(O)C/C=C/[C@H]1CCC(C(=O)O)C=C1O",4.24602763662385,null,"CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C",3.76896818265973]
[null,null,"NC(=O)CC[C@@H](C[C@@H](O)[C@@H](O)CO)OCCOP(=O)(O)O",3.91635857345969,null,"COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccsc2)c1",3.19738033241439]
[null,null,"O=C(O)C(=O)O",1.6865471163335,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1",4.14489427896216]
[null,null,"O=C(O)/C=C/CCC(=O)C(=O)O",2.54603684676763,null,"CC(C)NC(=O)n1nc(N)nc1Nc1ccc(Cl)cc1",2.49052250867815]
[null,null,"CNc1cc(C(=O)NC(=O)/C=C/CC(=O)O)ccc1O",2.48132348769913,null,"COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2",3.79802514549655]
[null,null,"C/C(O)=C\\CC1=CCC(C(=O)O)=CC1=O",3.48567504188084,null,"COc1cc2c(cc1NS(=O)(=O)c1cc(Br)ccc1OC)OC(C)(C)C(=O)N2",2.55516442725375]
[null,null,"COC(=O)c1cncc(C2=CN(CCc3ccc(OC)cc3)CS2)c1",2.69033777463818,null,"CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1",4.93181559265592]
[null,null,"c1ccc(CNc2ccccc2)cc1",1.17172454173609,null,"CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c1nccn21",3.99384065375544]
[null,null,"Nc1ccc(-c2ccccn2)cn1",1.89420169332866,null,"CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc1-2",3.69746282319224]
[null,null,"O=C(O)COc1cccc(-c2ccc(C(c3ccccc3)c3ccccc3)cn2)c1",2.0780864453256,null,"O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC[C@H]1CO",2.79882874271156]
[null,null,"COC1=CCN=C(NC(=O)C2=CC(N)OS(O)=C2)C1",5.38210449795493,null,"CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O",2.23435056022406]
[null,null,"CCc1c(NCc2ccccc2)ccc2ncccc12",1.87138228822064,null,"Cc1ccccc1-n1ncc(C(=O)c2cccc(C3CCN(S(C)(=O)=O)CC3)c2)c1N",2.44581670094987]
[null,null,"C[C@H](NC(=O)NCC1=CCOC(=O)C1)c1ccccc1",3.03032898776828,null,"O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O",3.36087894064475]
[null,null,"Cc1ccc(OC2=CCN(c3cc4ccccc4c(-c4ccccc4)n3)C=C2)cn1",2.82179365244432,null,"NC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O",3.03026346934461]
[null,null,"C=C/C=C/c1ccc(/N=C/c2cccc(OC)c2)nc1",2.6782640712535,null,"CCC[C@@H](C)[NH+]1CCC(N(Cc2ccccc2NC(=O)CC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1",3.72369852188707]
[null,null,"Cc1ccccc1C/N=C/c1ccc(C(=O)O)cc1",1.99941817429374,null,"CCCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1",2.57972496445345]
[null,null,"C1=CSCC(c2ccc(NCc3ccccc3)cc2)=C1",2.41657271846836,null,"CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](C(=O)O)c1cccc(NC(=N)N)c1",3.94511515378205]
[null,null,"Cc1cc(NCc2ccncc2)cc2c(/C=C/C=C/C=N)cccc12",2.76073005598696,null,"Cc1cc(O)ccc1Cl",1.65151454568709]
[null,null,"C1=C(/C=C/c2ccc(-c3ccccc3)cn2)CNCC1",2.66904579539143,null,"CC(=O)SC[C@@H](CCCCc1ccccc1)P(=O)(O)O",3.0222462788982]
[null,null,"NC/C=C/C(=O)NCc1ccccc1Cl",2.19437597594677,null,"NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1",3.11754492603407]
[null,null,"O=C(Nc1cc2ccccc2c2ccccc12)c1ccc(Cl)cc1",1.67135522157243,null,"NC(=O)Cc1cccc(-n2nc(-c3cccs3)cc2NC(=O)Nc2cccc(Cl)c2Cl)c1",2.46555734679154]
[null,null,"O=C(Nc1ccccc1)c1cccnc1",1.35873556635636,null,"COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O",1.87664895617793]
[null,null,"c1ccc(CNc2ccccc2)cc1",1.17172454173609,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C(F)(F)F",3.84370688888964]
[null,null,"Oc1c(F)cc(/C=N/c2cc(-c3ccncc3)sc2Nc2cccc(Cl)c2)cc1F",2.84481410429454,null,"CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC",2.24416207083643]
[null,null,"NC1CC(CNC(=O)Nc2ccccc2)CNS1",3.55553450057417,null,"CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23",2.43311962237592]
[null,null,"C(=N/c1ccccc1)\\c1ccccc1",1.63616410217565,null,"COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3c(F)cccc3F)C2)nc(C)c1F",4.22582353739693]
[null,null,"c1ccc(CNc2ccccc2)cc1",1.17172454173609,null,"O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl",2.26349006588789]
[null,null,"Fc1cc(Cl)cc(NCCCCc2ccccc2)c1",1.77099467779025,null,"C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O",4.40701886631079]
[null,null,"C[C@@H]1C[C@H]2CCC[C@@H](NC(=O)C3=C(F)C=NC(=O)C3)C[C@H]2C2=CCSCC21",4.87568643439719,null,"Nc1nc2cc(Cl)ccc2n1CCCO",2.13259905286984]
[null,null,"C[C@H](NC(=O)NC=C(C(F)(F)F)C(F)(F)F)c1ccccc1",3.20962085781433,null,"CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CCC(N)=O)[C@@H](C)O",4.02306599430564]
[null,null,"Oc1ccc(CNc2cccc3ccncc23)cc1",1.88120224022781,null,"O=C1Nc2ccccc2[C@]12CC[NH2+]C2",4.5220041759361]
[null,null,"C(=N/c1ccccc1)\\c1ccccc1",1.63616410217565,null,"CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1",3.27870808192825]
[null,null,"CC(O)c1cccc(C(=O)NCc2ccc(O)cc2)c1",2.1749078772998,null,"COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1",2.41920480196896]
[null,null,"O=C(/N=C/c1ccncc1)c1ccccc1",2.11241394179677,null,"[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CC=C[C@H]1C(=O)O",4.745700123189]
[null,null,"Nc1cc(-c2ccc(Nc3cc(Cl)c(CC(F)(F)F)cc3Cl)s2)ccn1",2.86630448946366,null,"Nc1nc(NC2CCCCC2)sc1C(O)c1cccc([N+](=O)[O-])c1",3.04578361246593]
[null,null,"C(=N/c1ccc2ccccc2c1)\\c1ccncc1",2.05506414394063,null,"COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4cnc(C)o4)cc3Cl)CCOCC2)cc1",2.6427049623675]
[null,null,"O=C(O)c1cncc(/N=C/Cc2ccc(Nc3cc(C(F)(F)F)ccc3F)cn2)c1",2.85544106570522,null,"O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)O",1.53265483294846]
[null,null,"O=C(O)COc1cc(O)cc(/C=N/c2ccc([C@@H]3C=CCCC3)cc2)c1",3.16600209884455,null,"COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1",2.55739984635125]
[null,null,"Cc1ccc(/N=C/c2ccc(O)cc2)cc1",1.8808952980908,null,"Oc1c(Br)c(Br)c(Br)c(Br)c1Br",2.76386509901202]
[null,null,"COc1c(O)ccc2c1CN=C(/N=C/Cc1cccc(Cl)c1C)C2",3.29781538317553,null,"CC(=O)NC1[NH2+]N(C(C)=O)[C@](C)(c2ccccc2)S1",4.21240322520736]
[null,null,"C=CC/C=C(\\C)c1cc(N[C@@H]2CCc3ccccc3C2)cs1",3.39068580310611,null,"CC(C)(C)NS(=O)(=O)c1ccc(C2C[NH2+]C3CCCC([NH2+]C4CCCC[NH2+]4)C3C2)cc1",5.59137798735038]
[null,null,"Oc1ccc(/C=N/c2ccc3ccccc3c2)cc1",1.94632614132671,null,"[NH3+][C@@H](C(=O)O)[C@H](O)[C@@]1(C(=O)O)CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)O)[NH2+]1",5.06174589127878]
[null,null,"O=C1C=C(/C=N/c2cc(O)c3cccc(-c4cccnc4)c3c2)CC=N1",3.17774689837054,null,"NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1",1.97366803004652]
[null,null,"O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1",1.46716389272626,null,"C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H]([NH3+])C(=O)O)cc2)n1)c1ccc2ccccc2c1",3.44822701308977]
[null,null,"O=C1CCC=C(/C=C/C2Cc3cccc(C4=CC=CCC4)c3CN2)O1",4.14778944223113,null,"C[C@@H]1C(=O)[C@H](C#N)C[C@]2(c3cccc(C(=O)O)c3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12",4.12122853696757]
[null,null,"CC1CC(=O)Oc2cc3c(cc21)N(Cc1ccc2c(c1)CC=NC2=O)C(=O)CO3",3.623155758891,null,"CC[NH+](CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C[N+]1=C2CC=CC2C(=O)N=C1SCc1ccc(F)cc1",4.40390263512889]
[null,null,"CC(C)[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1",2.09690836019116,null,"N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1",2.47614434210141]
[null,null,"O=C(N[C@H]1CCc2ccccc2C1)c1cccc(Cl)c1",2.2221512270535,null,"CCCCNC(=O)c1ccc(S(N)(=O)=O)cc1",1.60615822063654]
[null,null,"Cc1ccnc(CCNCc2ccc(O)cc2)c1",1.94151749699783,null,"O=C(O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1",1.9732100615151]
[null,null,"FC(F)(F)c1cccc(/N=C/c2ccccc2)c1",1.96030592372947,null,"Cc1cc(C)c(C#N)c(N2CCOCC2)n1",2.26794847534833]
[null,null,"C(=N/c1ccccc1)\\c1ccccc1",1.63616410217565,null,"O=C(NCc1ccccn1)C(=O)NC1CCCC1",1.9623506330925]
[null,null,"c1ccc(C[C@H](Nc2cc(-c3cnsc3)sn2)c2cccnc2)cc1",3.43780599940369,null,"CC(C)[C@H](C[C@H](O)[C@@H]([NH3+])C[N@@H+]1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O",5.00641824907026]
[null,null,"CC/C=C/C=C/CCCCNCC[C@@H](C)c1ccc(C)cc1",2.90760664788633,null,"CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1",2.9624030205331]
[null,null,"CC/C=C/C=C/C1=CCCCC1",3.09075870426498,null,"CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H]([NH3+])[C@H]1NC(C)=O",4.49401620778122]
[null,null,"C(=N/c1ccccc1)\\c1ccccc1",1.63616410217565,null,"Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1",2.74276935871981]
[null,null,"O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1",1.26544287601529,null,"C[N+](C)=c1ccn(Cc2ccc(CCc3ccccc3)cc2)cc1",2.43834511168232]
[null,null,"CCC1=CC[C@H](NC(=O)c2ccc(F)cc2)[C@H]2[C@@H]3CC(CC)[C@]123",4.61985605448356,null,"O=C(O)CCc1nc2ccccc2s1",1.85491058569213]
[null,null,"C/C=C/CCC[C@H](Cc1ccccc1)NCC1=CC=CCC1",3.16792252278067,null,"O=P(O)(O)C(C[NH2+]C1CCCCC1)P(=O)(O)O",4.13931273568671]
[null,null,"FC(F)(F)c1cccc(NCc2ccccc2)c1",1.56745795992856,null,"CNC(NCc1cnc(Cl)s1)N[N+](=O)[O-]",4.05352699647749]
[null,null,"O=C1C=CC(/N=C/c2ccccc2)=N1",2.95425957255893,null,"Cc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N",3.38130262488083]
[null,null,"O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ccccc1",1.36285989564829,null,"Cc1ccccc1C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N",2.24336795100212]
[null,null,"C1=NCN=C([C@@H](NCc2ccncc2)c2ccccc2)N1",3.32697965838449,null,"Cn1c(=O)n(C)c2cc(C(N)=O)ccc21",2.0246635034193]
[null,null,"COc1cccc(/C=N/c2ccc(-c3ccncc3)nc2)c1",2.21290323884356,null,"COc1ccc(C2=CN(C)C(=O)C3=C[C@@H](C(=O)N4CCN(S(C)(=O)=O)CC4)S[C@H]32)cc1OC",3.96184173451968]
[null,null,"O=C(/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cc1",1.6165002255758,null,"C[NH2+]Cc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](CNC(=N)N)C2",4.05518483267756]
[null,null,"CC/C=C/C[C@H](NCc1ccccc1)C(=O)Oc1ccccc1",2.55601942253842,null,"CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2",6.69947827317519]
[null,null,"FC1(F)C=Cc2scc3ccc(Nc4ccc(-c5ccsc5)s4)c1c23",3.63934438686157,null,"C[N+](C)=c1ccn(Cc2ccc(-c3ccc(Cn4cnc(N)c5ncnc4-5)cc3)cc2)cc1",2.97194585309042]
[null,null,"Cc1c(O)cc2cc([C@@H]3CCCC(c4ccccc4)N3)ccc2c1O",3.21614989655771,null,"O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1",1.74967775343339]
[null,null,"O=CCc1ccc(NC(=O)C/C=C/c2ccccc2)cc1",2.11415459142838,null,"NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccccc2)no1)C[P@](=O)(O)c1ccc(Br)cc1",4.11367157313661]
[null,null,"c1cc(CNc2ccc(-c3ccncc3)cc2)ccn1",1.7917465646222,null,"O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1",3.3743268673808]
[null,null,"C/C=C\\C[C@H](Cc1ccccc1)/N=C/c1ccccc1",2.83905876200831,null,"CCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O",3.90708441686376]
[null,null,"Cn1ccc(-c2ccn(Cc3cccc(-c4ccncc4)c3)c2)cc1=O",2.43705054209524,null,"CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1",3.77129113951877]
[null,null,"O=C(Nc1ccncc1)c1ccccc1",1.39496528663608,null,"Cc1c(C(=O)N[NH+]2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1",3.30061158929927]
[null,null,"Oc1cccc(/C=N/c2ccc3ccc4ccccc4c3n2)c1",2.37246307614125,null,"O=[N+]([O-])c1ccc(COCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)nn2)cc1",5.24841769097414]
[null,null,"COc1ccccc1/C=C/[C@@H]1CC[C@H]2C[C@@H]3CC=Cc4ccnc(c43)[C@@H]2N1",4.34243769861097,null,"CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O",3.51475750484938]
[null,null,"C=CC[C@@H]1C2=CC[C@H](N3C=CC(OC)=CC3)CC2CCC1C",4.74323567088278,null,"CCn1ncc2c(NC3CCOCC3)c(-c3nc(CC(=O)N4CCCC4)c(Cc4ccccc4)o3)cnc21",2.96994242293077]
[null,null,"c1ccc(-c2ccccn2)nc1",1.64128002294629,null,"CN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](CO)c1ccccc1",4.66710139580075]
[null,null,"COc1ccc2c(c1)Cc1cc(O)ccc1[C@@H]2NC(=O)c1ccccc1",2.62913317576763,null,"CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O",3.57756587335342]
[null,null,"O=C(Nc1ccc2ccccc2c1)c1ccncc1",1.57716295451352,null,"Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2",3.7444865028519]
[null,null,"O=C(O)c1ccc(/C=N/c2ccc(-c3ccncc3)cc2C(=O)O)cc1",2.21311431274848,null,"O=C1CC[C@H](NC(=O)OC[C@H]2CCC[NH2+]2)C(=O)N1",4.44941770628248]
[null,null,"C=C/C=N/CNC1=NC(c2ccccc2)C(C)=NC1",4.11341271374457,null,"CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O",5.43135618300541]
[null,null,"C[C@H]1C(=O)Nc2c(NC(=O)c3ccccc3)cccc21",2.50078890679662,null,"COc1cc(Br)cc2cc(C(=O)O)oc12",2.2552145446951]
[null,null,"C/C(O)=C\\CC(=O)NCCc1ccc(Cl)cc1",2.1954204279944,null,"Cc1ccccc1-n1cc(C(=O)NCc2ncc(C(=O)N[C@@H](CCC3CCCCC3)C(N)=O)s2)cn1",3.17469169643941]
[null,null,"O=C(Nc1cccc2ccncc12)c1cccc(C(F)(F)F)c1",1.92437456587324,null,"Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1",2.62174138937183]
[null,null,"O=C(Nc1ccccc1)c1cccc(O)c1",1.34805014758913,null,"Nc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1",3.79184297177329]
[null,null,"CCNC(=O)C1=CC=C/C(=C\\CCNc2ccc(/C=C/C=O)c(Cl)c2Cl)C1",3.45218729787041,null,"[NH3+][C@@H](Cc1c(-c2nnn(Cc3ccccc3)n2)o[nH]c1=O)C(=O)O",3.78229107852928]
[null,null,"O=C1CC(/C=N/c2ccc(-c3ccccc3)cc2)=CC=N1",2.71526917874482,null,"C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O",6.01147091410453]
[null,null,"Fc1cncc(-c2ccn(-c3ccccc3F)c2)c1",2.29205565681123,null,"COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1",4.51402332385146]
[null,null,"FC(F)(F)c1cccc(/N=C/c2ccccc2)c1",1.96030592372947,null,"COc1ccc2c(nc(NC(=O)c3cccnc3)n3ccnc23)c1OC",2.49756979715596]
[null,null,"O=C(O)COc1cccc(/C=N/c2ccc3cccc(F)c3c2)c1",2.19739935917396,null,"CCCC[N@@H+](CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1",3.93050257598584]
[null,null,"Nc1nc(C/C=C/c2cccc(O)c2)cs1",2.58210064926137,null,"O=C(CS)Nc1cc(-c2ccc(F)cc2F)ccc1O",2.14792838280402]
[null,null,"O=C(/N=C/C=C/c1cccc2cnccc12)c1ccccc1",2.41800951103291,null,"COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1",3.221942880717]
[null,null,"CCOc1ccc(C(=O)Nc2ccccc2)cc1",1.25293495261913,null,"C[C@@H](NC(=O)Nc1ccccc1)C1CC1",2.10942849741558]
[null,null,"C1=C(NCc2ccccc2)CCc2ccccc21",2.17538209265858,null,"CCOC(=O)c1c(C)nn(-c2cccc([N+](=O)[O-])c2)c1C",2.0797043491771]
[null,null,"O=C(O)c1ccc(CNc2ccccc2)cc1",1.38249012972124,null,"CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1",2.5126716411057]
[null,null,"CNCCCc1cn(C(=O)c2ccn[nH]c2=O)cn1",2.93971561019118,null,"O=c1ccn([C@H]2C[C@H](O)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1",3.99529622272759]
[null,null,"CCc1cc(/N=C/c2ccc(O)c(O)c2)cc2ccc(C)cc12",2.42723705108034,null,"N#Cc1cc2cc(C[NH+]3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1C[C@H](O)CO",4.48155698652413]
[null,null,"Fc1cc(F)cc(/C=N/c2ccc3ccccc3c2)c1",2.1170866176726,null,"CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O",4.03744471296694]
[null,null,"C/C=C(\\C)N1C=C([C@H](C)c2ccc(NC(=O)c3ccnc(C(F)(F)F)c3)s2)C[C@@H]1C",4.22056031038004,null,"COc1cccc(COC(=O)c2sc3ccccc3c2OC2CC[NH2+]CC2)c1",3.07704262909043]
[null,null,"FC(F)(F)c1cccc(NCc2ccccc2)c1",1.56745795992856,null,"C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)OC[C@H]1F",3.89301877606524]
[null,null,"C=C/C=C/C(=O)/N=C/C=C/c1cccc(O)c1O",3.36098588753037,null,"CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1",2.75119080752966]
[null,null,"N/C=C/C=C/CNc1ccc2c(CC(F)(F)F)cccc2c1",2.88846876661603,null,"O=c1ncc2nc(Sc3ccc(F)cc3F)c(C3C=CNC=C3)cc2n1-c1c(Cl)cccc1Cl",3.41085531922714]
[null,null,"C1=CC2SC(c3ccccc3)=CN2C=C1",3.72947311280019,null,"COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=N)C21CCC1",4.50689105885586]
[null,null,"CCCCCCCCC[C@H]1CCC[C@@H](NCc2ccccc2)C1",2.61894793561734,null,"C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21",4.84671016025918]
[null,null,"C1=CC2=CC=C(N[C@H]3CC=C[C@H]4[C@@H]5CCCC[C@]345)CC2=C1",5.46283702702557,null,"Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H]([NH2+]4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1",5.62644637639087]
[null,null,"CNC(=O)CCc1sccc1Nc1ccc(Cl)cc1",2.20579766147323,null,"COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC",2.3921879469606]
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[null,null,"c1ccc(CCc2ccc3cccc(-c4ccccc4)cc2-3)cc1",1.6447904962977,null,"[NH3+]CCCC[NH2+]CCC[NH3+]",6.56532650953265]
[null,null,"Fc1cccc(Cc2ccccc2)c1F",1.53366979143361,null,"Cc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1",2.80779165162582]
[null,null,"C/C=C(C)/C=C/C(C)/C=C/[C@@H]1CCC(/C=C/c2ccc(S(N)(=O)=O)c(S)c2)=C(C)C1",4.50766875315678,null,"O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1",2.23083188640348]
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[null,null,"C=C[C@@H]1C[C@@H](C[C@@H](/C=C\\C=C/C=C\\C)/C=C/Cc2cccnc2)CC(CC)(CC)C1",4.7373138060617,null,"CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1",4.22320345516091]
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[null,null,"Cc1cccc(C[C@@H](Cc2cccc(C)c2C)c2ccccc2)c1",2.36978737992609,null,"O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1",3.2705721586026]
[null,null,"Fc1cc(F)cc(-c2cc(C/C=C/CCCCC3CCCCC3)cs2)c1",2.65837766760131,null,"CCN1CNS(=O)(=O)c2cnccc21",3.21787821882823]
[null,null,"C[C@@H](c1ccc(Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1",2.09335773504775,null,"CCn1nc(-c2ccccc2)c(C(C)=O)c(Nc2ccc(C(=O)O)cc2)c1=O",2.17790695294668]
[null,null,"CC[C@@H]1C[C@@H](Cc2cccc(C)c2)CC2C(C)=C[C@H](/C=C/C=C/C=C/C(C)C)C[C@H]21",4.5755125966178,null,"Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1",2.29656478977978]
[null,null,"COc1ccc2c3cc4c(c5c3c(c3cccc1c32)C=CC[C@@H]5C)C=CC=CN=4",3.8377969517166,null,"CS(=O)(=O)Nc1cc(C2=CCOCC2)cnc1Cl",2.82430619522268]
[null,null,"CCC(Cc1ccc([C@@]2(c3ccccc3)CC[C@@H](C)[C@H](C)C2)cc1)c1ccccc1",3.4159741448427,null,"N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O",6.07447091140504]
[null,null,"C/C=C\\C(C)C[C@H]1CCC[C@@H](c2ccccc2)C1",3.27785026605548,null,"O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC[NH+](CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1",3.69859879115895]
[null,null,"c1ccc(CNc2cccc(OCc3ccccc3)c2)cc1",1.46995622431962,null,"O=C(O)c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)O)cc1",2.12603210468931]
[null,null,"Clc1ccc(/C=C/C=C/C=C\\c2ccccc2)cc1",2.07386405341462,null,"CCc1nc(CC(C)(C)C)c(C[NH3+])c(-c2ccc(C)cc2)c1CC(=O)O",3.05321542352959]
[null,null,"CC/C=C/C=C/C=C/Cc1cccnc1",2.83090899292979,null,"CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H]([NH3+])C4)cc(OC)c3n2C)cc2cccnc21",3.69024858339137]
[null,null,"C/C=C\\C=C\\C=C\\CCc1ccc2c(c1C)C=C[C@H](/C=C/CC)[C@@H]2c1ccccc1",4.06359630054631,null,"C#Cc1cccc(CCNC(=O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]2O)c1",4.19021738696023]
[null,null,"C[C@@H]1C=CC[C@@H]1CC1CCCCC1",3.40590318771783,null,"CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O",5.62911250641076]
[null,null,"C[C@H]1c2cccc3cccc(c23)CC1c1ccc(CCc2ccc(O)c(F)c2)cc1",3.11230505386196,null,"COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1",3.72663932146948]
[null,null,"Oc1ccc(Cc2ccccc2)cc1",1.33545844685536,null,"NS(=O)(=O)O[C@@H]1CCN(S(=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1",4.50411580444932]
[null,null,"CC/C=C/CC(/C=C/C=N\\C)CC1=CCCCC1",4.13991553833139,null,"CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc(C(C)C)cc1",2.34394488166159]
[null,null,"CC[C@H]1[C@H]2[C@H](C)[C@H]3CC[C@H]([C@H]4C=CCCC4)C[C@@H]3[C@H]3CCc4cccc(c4[C@@H]32)[C@H]1C",4.93760554905806,null,"C[NH+](C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(C(N)=O)c4)c3C2=O)cc1",3.1967671846151]
[null,null,"C=Cc1cc(/C=C/CC/C=C\\CCCC)ccn1",2.91698169818126,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1",4.32796282241166]
[null,null,"CC/C=C/C[C@@H]1C=C2C[C@H]3COCC[C@@]3(c3ccccc3)[C@@H]2C[C@@H]1C/C=C/CCC",4.75540408571694,null,"CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O",4.13448505254581]
[null,null,"C(=C/c1cccs1)\\c1ccc(Cc2ccccc2)cc1",1.83359887231451,null,"O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12",2.75375116778534]
[null,null,"CCCC[C@]1(C)CCC=C[C@H]1[C@H](C)c1ccc2c(c1)Cc1ccccc1[C@@H](C)C2",4.1429140285444,null,"CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(N)c3)cc12",2.46897531828272]
[null,null,"C=C/C=C\\C=C\\c1cccc([C@@H](CCCC)CCc2ccccc2)c1",2.88310140930885,null,"Nc1nc2c(ncn2CC[N@@H+](CCOCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1",4.66867195161441]
[null,null,"COc1ccc(Cc2cccc(CC3CCCC3)c2)cc1O",1.95587768410983,null,"NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCCCc4ccccc4)cc32)cn1",3.13345826089832]
[null,null,"CCCc1c(O)c2c3c4c(cc5c3c1CC[C@@H]5C)[C@@H](C(C)C)CCC[C@@H]4C(C)(C)C2",4.42783290858988,null,"CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc(CC)n1",3.66338814438153]
[null,null,"CCC/C=C/C/C=C/[C@@H](/C=N/c1ccccc1)Cc1ccccc1",3.17334107534274,null,"c1ccc(-n2nnc(-c3ccccc3OCc3ccco3)n2)cc1",2.17333088091309]
[null,null,"C1=C2c3cccc4cccc(c34)[C@@H](c3ccccc3)[C@@H]2CCC1",3.02827288151544,null,"CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21",3.49363350620112]
[null,null,"C=CC[C@@H]1C[C@H](CC(C)F)[C@@H](C/C=C\\CC)c2cc(C(C=C)C(C)/C=C\\C)ccc21",5.10368466460223,null,"O=C(O)c1cccc(-c2ccccc2F)c1",1.47382232150217]
[null,null,"CCc1cccc(Cc2cccc(OC)c2)c1",1.54736108733506,null,"CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O",3.29481382971009]
[null,null,"COc1ccc(Cc2ccc(C)cc2)cc1",1.30813108404398,null,"Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OC[C@@H](O)C[NH+](C)C)cc2)n1",3.54788715481561]
[null,null,"CC/C=C/Cc1ccccc1",1.88843014398953,null,"N=C(N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1",3.27526616068063]
[null,null,"C/C=C/[C@@H](C)C[C@@H]1C[C@@H]([C@]2(C)CC[C@H]3CCc4cc(O)ccc4[C@]3(C)C2)C[C@H]1CC",4.79257994879296,null,"COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1",2.36325542774032]
[null,null,"C/C=C/C=C/C1=CCC(C(C)C2=CC(=S)C=C2C)=c2cccc3c2=C1[C@@H](/C=C/C)C3",5.05976880171654,null,"CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1",2.41342138135555]
[null,null,"Cc1ccc(S(=O)(=O)c2ccc(Cc3ccccc3)cc2)cc1",1.61182368905775,null,"COc1ccc2ccc(C(=N)N)cc2c1C1C[NH2+]N(S(C)(=O)=O)C1",3.8200120986856]
[null,null,"CCCCc1cc2c(C)cccc2c2ccccc12",1.80582656590213,null,"Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2s1",2.06428501399149]
[null,null,"C/C=C/CC[C@H]1CCCC[C@@H]1c1ccc(C[C@@H](CCC)CCCCCCCC)cc1",3.43432632842306,null,"C[C@H]1c2cccc(C(N)=O)c2C(=O)N1C1CC[NH+](C2CCCCC2)CC1",4.17236416121462]
[null,null,"CCOc1ccc(-c2ccccc2)cc1O",1.52038058237174,null,"C[NH+](C)CCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc2cccc(O)c2n1",4.73712003467077]
[null,null,"C/C=C\\C(O)=C\\Cc1ccccc1",2.58904640281547,null,"O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1",2.58693621973404]
[null,null,"C/C=C1\\CCC[C@H]2C=CC=C(CC3=CC=CC3)[C@@H]12",4.5103078454441,null,"Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1",2.07264399133611]
[null,null,"c1ccc(Cc2ccccc2)cc1",1.0284255677733,null,"C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl",2.53528248198605]
[null,null,"C=CC1=C[C@H]([C@H](C)Cc2ccc3c(c2)[C@H]2C[C@@H](C)CC[C@]3(C)C[C@@H](CC)C2)CC=C1",5.52261043178153,null,"O=C([C@@H]1C[C@H]([NH+]2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)C[NH2+]1)N1CCSC1",4.94450075841076]
[null,null,"CCC/C=C/Cc1cc(CCC2CCC[C@H]3[C@H]4CCC=C[C@@H]4CC[C@@]23C)ccc1O",4.23609088340201,null,"O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)OCCO2",2.38960619522268]
[null,null,"CCC[C@H](C)Cc1ccc(Cc2ccccc2)cc1",2.08038949696135,null,"CCCc1sc(-c2ccc(OC)c(OCC(C)(C)O)c2)nc1CSc1cc(N)nc(N)n1",3.01792198440112]
[null,null,"C/C=C\\CCNc1cc2ccc3cc(CCc4ccccc4)ccc3c2cc1SC",2.5622156411298,null,"Nc1ccc(S(=O)(=O)NC(=O)C2C=C2)cc1",2.41488944135906]
[null,null,"CCc1cc(Cc2cccc(C/C=C/C(C)C)c2)ccc1C(C)C",2.45066426208416,null,"CCOC(=O)C1=C(Cl)CC(=O)N(C)C1",2.95864607425762]
[null,null,"Cc1ccccc1CCCNCc1ccccc1",1.52294198622413,null,"Cc1nn(C)c2sc(C(=O)O)cc12",2.37291403572311]
[null,null,"CNC(=O)CCC1CCC(C2=CC=C(C(C)C)C2c2cccc3ccccc23)CC1",3.19337942923894,null,"NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1O",2.56533805014039]
[null,null,"C/C(=C\\[C@@H](Cc1ccc2c(c1)CC1CCC=C[C@]1(C)C2)C(F)F)c1ccc(O)cc1",4.2022372786493,null,"C[NH2+]Cc1ccc(N2CCCN(C(=O)CCC3CCCC3)C2)cc1",2.97415566113287]
[null,null,"C/C=C/CC[C@H]1CC[C@H](CC2=CC=C[C@@H]2/C=C/CC/C(=C/C)CC)C[C@]1(C)CCC",5.09554471747494,null,"CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl",2.75127823451229]
[null,null,"C=C/C=C/[C@@H](C/C=C/C/C=C/C=C1/CC=NC(=O)C1)CC1=CSCS1",5.1199949814901,null,"COCc1cccc(NC(=O)c2cc3sccc3n2C)c1",2.16757592812447]
[null,null,"C/C=C(\\C)CC1=CCCC[C@H]1C1CCCc2c(C/C=C/c3ccncc3)cccc21",3.86705625955282,null,"C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O",4.8509786787259]
[null,null,"C/C(=C1/C=C[C@@H](C)C2(CCCCC2)CC1)C1CCCCC1",4.1920686777816,null,"N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1",2.57610315361731]
[null,null,"C/C=C/C=C/C1C[C@H](Cc2ccc([C@@H](C)CC/C(C)=C/C)cc2)C[C@H](C(C)C)C1C",4.41569624596633,null,"N=c1ccn([C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1",4.33634961544687]
[null,null,"C=C[C@@H](/C=C/C=C=Cc1ccccc1)C/C=C/CC",3.95779704940891,null,"Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H]([NH3+])C(=O)O)cc2)cn1",3.12982282077092]
[null,null,"CCCCCCC[C@@H](Cc1ccc2c(c1)CCC(C)(C)C2)C(=O)O",2.79069293575897,null,"Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCO",2.12912797257137]
[null,null,"c1ccc(-c2ccc(-c3ccccc3)cc2)cc1",1,null,"O=C(O)C1=NO[C@H]2C[NH2+][C@H](C(=O)O)[C@@H]12",5.2975377396766]
[null,null,"C/C=C\\C=C(\\C=C\\C=C/C)c1cccc(C/C(=C\\CC)c2ccc(C(F)F)nc2)c1",3.42313050332642,null,"CCCCN(C(=O)Nc1ccc(Cl)cc1)C1(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C=C1",2.84335618666704]
[null,null,"CC1=C(Cc2ccccc2)C[C@@H](C)[C@H](Cc2ccccc2C)C1",3.19225311866958,null,"CCn1nnc(O)c1C[C@H]([NH3+])C(=O)O",4.31847721170505]
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[null,null,"Cn1cc([C@@H]2CC(C)(C)CN2)cc/c1=N\\C=C\\C=C\\C#N",4.5850809807909,null,"C[C@H]1SC(=N)N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F",4.36973125566763]
[null,null,"C=CC/C=N/c1cnc2cc(OC)ccc2c1/C=C/c1ccccc1",2.81577515609234,null,"COc1ccc(/N=C/c2c(O)ccc3c2oc2cc(Cl)c(O)c(Cl)c23)cc1",2.84971928167607]
[null,null,"C=CCCCC(=O)Nc1cc(Nc2ccc(C(=C)O)c(OC(C)C)c2)ccc1CC",2.58464826814134,null,"Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1",2.31971566487906]
[null,null,"Oc1ccccc1-c1cc(-c2cccc(-c3ccccc3)c2)ccn1",1.85476682869223,null,"CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",4.67403926228602]
[null,null,"Fc1ccc(N2N=C3C=CC=C4CC=CC5NC(c6ccccc6)=NC2C3=C45)cc1",4.1357717423846,null,"CC(C)[NH+]1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1",3.47897254337382]
[null,null,"Oc1cccc(-c2ccccc2)c1",1.31802315081854,null,"CCN(C(=O)CO)[C@H]1CN(C(NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1",4.20072937662004]
[null,null,"Oc1ccccc1-c1cc(-c2ccccc2)cc2ccncc12",1.98254316663899,null,"C[C@@H]1C(=O)[C@H](C#N)C[C@]2(c3ccccc3)c3nc(Nc4ccccc4)ncc3CC[C@@H]12",4.01464524806765]
[null,null,"Oc1ccccc1C1=CCCCC1",2.09103205770113,null,"Nc1ncc([C@@H]2SCC[C@H]2C2CC2)nc1[C@H]1CC[C@@H](C(=O)O)CC1",3.9003418716109]
[null,null,"C[C@@H](c1ccccc1)c1cc(C(=O)O)c2c(=O)nc[nH]c2c1",2.88237779287038,null,"Cc1ccc(NCCC[NH3+])c([N+](=O)[O-])c1",2.78954437583956]
[null,null,"C=C/C=C/C(=O)N[C@H](CCC=C)c1ncc2c(C)cccc2n1",3.44814698590502,null,"CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21",2.51187627555428]
[null,null,"CCOC(=O)c1cccc(CC(=O)N(C)c2ccccc2)c1",1.78900822071033,null,"CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12",2.77289795674338]
[null,null,"O=c1[nH]c2ccccc2c2cc(C3CCCCC3)ccc12",1.98402922837261,null,"C[NH+]1CC[NH+](Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1",3.83345032213298]
[null,null,"O=C(Nc1ccccc1F)c1ccnnc1",1.92201235494699,null,"N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1",2.95930584349482]
[null,null,"Oc1ccccc1CCC(/C=C/C1=CC=CC1)c1ccccc1",3.21716478959455,null,"COCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O",3.74279608722849]
[null,null,"O=C1CCCc2cccc(O)c21",2.09670038493725,null,"O=C(/C=C/c1ccc(Sc2ccccc2OCc2cccnc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1",2.930390419362]
[null,null,"CC1=C(F)CC(c2cc3nc(-c4cncnc4)cc(O)c3nc2Cl)N=C1",3.97849929634975,null,"Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@@H]2C",3.10181932190441]
[null,null,"Oc1c2c(c3c(c1-c1ccccc1)CCC(c1ccccc1)C3)C(O)(O)CO2",3.28920292327432,null,"CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCNC(=N)N",3.17162332313114]
[null,null,"O=C(O)c1cc(Cl)ccc1Cl",1.4874183734325,null,"CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1",2.61264574081793]
[null,null,"CC(C)CCC(=O)N1C=CC(N)=CC1C(=O)Nc1ccncn1",3.66619428620088,null,"CCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1",1.85577431872521]
[null,null,"C/C=C\\Cc1cccnc1N",2.57600083257514,null,"[NH3+]CC[C@H]([NH3+])C(=O)O",5.80441986277273]
[null,null,"C/C=C\\C=C\\C(C(=O)O)c1ccc(OC)cc1",2.99564297518217,null,"CCCCCCCCOc1cccc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2C(=O)O)c1",2.26117037048163]
[null,null,"CC1=NC2=NCc3c(cc(-c4ccccc4)cc3-c3ccccc3)C2=C(O)C1",2.85206964597598,null,"O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1",2.46943348975176]
[null,null,"C#C/C(=C\\c1cncc(C)c1C=O)c1cccnc1",3.170528430704,null,"O=C(O)CSc1cccnc1C(=O)O",2.27358949257472]
[null,null,"C/C=C(/C=C/C)\\C=C\\C(c1ccccc1)c1ccc(CC/C=C(\\CC)C(F)F)nc1",3.99494814438153,null,"CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21",4.8848893929754]
[null,null,"CCc1ccc(C(c2ccccc2)c2cc(O)c3c(=O)[nH]c(C(C)C)cc3c2)cc1",2.94691647017338,null,"CS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[NH2+][C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1",4.81296549065008]
[null,null,"Oc1c(-c2cccnc2)ccc2ccc(-c3ccccc3)cc12",1.89974927523627,null,"C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O",2.61896711751292]
[null,null,"C/N=C\\Cc1ccc2c(c1)CC(c1ccccc1)N=C1NC(C)=NC(=O)[C@H]12",4.05792994766287,null,"C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(=N)N1",3.90855449326233]
[null,null,"Oc1cc2ccccc2c2ccc(-c3ccccc3)nc12",1.87329572961331,null,"O=c1[nH]ccc2ccccc12",1.76444649014338]
[null,null,"O=C1CCCN2C(=O)C(c3ccc[nH]c3=O)C=CC2=N1",3.75242777319338,null,"Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1",3.23506231349927]
[null,null,"CC1=CN(c2cc3c(nn2)OC2=C(C(F)F)S[C@@H]4CN5CCCCC5[C@@H]3[C@H]24)[C@@H](C)S1",5.48323748139103,null,"Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1",2.26629175078951]
[null,null,"COC1=NC(=O)C(c2cc(-c3ccccc3)c(-c3ccc(OC)cc3)cn2)C=C1O",3.28055706787937,null,"O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1",2.29212955396147]
[null,null,"COc1ccc(-c2ccc(C(F)(F)F)cc2O)cc1OC",1.90508005767913,null,"Nc1nccc(-c2cc(Cl)sc2Cl)n1",2.574908988059]
[null,null,"CC(=O)c1cccc2nc(-c3ccccc3)ccc12",1.64190572674129,null,"N=C1N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@]2(COC3)CS1",4.35081419666485]
[null,null,"O=S(O)c1cccc2c1CCCC2",2.97715072113608,null,"CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21",2.92111010341236]
[null,null,"CC(C1=CCCCC1)c1cc(C(=O)N2C=CCCC2)c2ncc3ccccc3c2c1",3.59104843232887,null,"O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CO)OCc1ccccc1",2.76482104008823]
[null,null,"COc1cc2cc3c(c4c5nc(-c6ccccc6)sc5coc(c1)c24)=CC=CC3",3.08277815944609,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O",4.2462785912345]
[null,null,"Cc1ccc2ccc(-c3cc(O)cc(-c4cnsc4)n3)cc2c1",2.71824034702664,null,"CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C2(C)C)C1CCCCC1",4.29498358965147]
[null,null,"CCCc1ccc(C2=CC(c3cccnc3)OOC(C(=O)OCC)=C2)cc1",3.38575388482838,null,"CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C[NH+]3CCC(C(C)(C)O)CC3)n(C)c2n1",3.87050471155629]
[null,null,"C[C@@H]1CC(=O)N2Cc3cccc4c3=C2C1=C(O)C(C(=O)O)C=4",4.25692756611763,null,"COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC",2.40422601628696]
[null,null,"O=C(O)C1=C2C=CC=C[C@H]2SC(n2cccc2)=N1",4.10507648507695,null,"Cc1ccc2oc(-c3c4c(=N)[nH][nH]c(=O)c4nn3-c3ccccc3)c(C)c2c1",3.03657369850881]
[null,null,"CC[C@H]1COCc2c(/C=C/c3ccccc3)cc3c(c2C1)[C@H]1CCCC[C@@H]1CC3=O",3.89310290184963,null,"Cc1cc(C(=O)N[C@@H](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)no1",3.49501892356248]
[null,null,"Cc1scnc1C1C=CC(c2ccccc2)=NS1",3.81386624727411,null,"COC(=O)c1ccc2[nH]c(=O)oc2c1",2.13047940226018]
[null,null,"CCC1C=C(/C=C/c2ccccc2)C=C(c2ccccc2)C1=O",3.03257510566127,null,"CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1",2.85659320371598]
[null,null,"Cc1ccccc1/C=C/Cc1ccc(=O)[nH]c1C(F)(F)F",2.64964441618813,null,"O=C(NCc1cc(Cl)cc(Cl)c1)c1cccc(Cn2ccnc2)c1",2.07368899128098]
[null,null,"CCCCNC(=O)C1=CC(Cl)C=NC1=O",3.612753262894,null,"CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1",4.08826125831572]
[null,null,"COc1cc(O)c(NC(=O)c2sccc2O)cc1Cc1ccccc1",2.34988937268801,null,"O=C(CCC1=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O)Nc1ccccc1",3.63024261810925]
[null,null,"O=C(/C=C/c1cccc2ccccc12)c1ccccc1",1.66719141468739,null,"O=C(NCc1ccccc1)Nc1ccccc1C(=O)O",1.50003725288131]
[null,null,"COc1ccc(CC/N=C\\c2cc(-c3ccccc3)ccc2C)cc1",2.02143458707232,null,"O=C(O)c1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1",3.14466458473631]
[null,null,"C=C/C=C/c1cc(-c2ccccc2)cc(C(=O)c2ccccc2)n1",2.33431895783617,null,"CS(=O)(=O)c1ccc([C@@H](O)[C@H]2C(=O)CCC[C@H]2O)c(Cl)c1",3.58097119084231]
[null,null,"COc1cc2c3c(ccc2cc1O)CC(c1ccccc1)=NC3=O",2.42469099796995,null,"CN(c1ccc(Cl)cc1)C1C=CN(Cc2ccc(CCCCc3ccc(Cn4ccc(=[N+](C)C)cc4)cc3)cc2)C=C1",3.34835759037772]
[null,null,"CC(=O)Oc1ccc2ccc3cc4c(nc3c2c1)C(=O)NC(=O)C4=O",2.60833145595686,null,"NC(=O)c1cccc2c1O/C(=C\\c1ccc(C(=O)N3CCn4c(nnc4C4C=C4)C3)cc1)C2=O",2.9852188402422]
[null,null,"Cc1c(/C=C/c2ccccc2)ccc2c1C(=O)Cc1ccccc1-2",2.27321785893507,null,"CC(C)=CC[N@H+]1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C",4.81499506595912]
[null,null,"NC(=O)c1cccc(C(=O)Nc2ccccc2)n1",1.71107243956657,null,"O=C(O)c1cc(-c2cccc(F)c2)nc2ccccc12",1.7043457549056]
[null,null,"CC1=CCN(C2=NC(=O)C3=CCCCC3=C2)S1",4.05884428984683,null,"Cn1c(=O)c2c(ncn2C)n(C)c1=O",2.29798245679401]
[null,null,"CCCCC[C@H]1Cc2cc(C)cc3c(O)c(Oc4ccccc4)cc(c23)C1",2.89018228719525,null,"COc1ccc(C(O)c2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)cc1",2.84456503275738]
[null,null,"COC(=O)c1ccc2c(c1)[S@](=O)NC(=O)C2C",3.80351507499754,null,"CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cccc(C(=N)NO)c2)cc1",3.18033976537959]
[null,null,"CCCC1=C[C@@H]2CC(C)(C)Cc3ncc(C=O)c(c32)OC1=O",4.02128947980851,null,"CCOc1ccc2nc(C)sc2c1",1.83515326352234]
[null,null,"CCNC(=O)c1ccc(-c2ccccc2)cc1O",1.6284081861729,null,"C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(OC(F)(F)F)cc2)c(=O)c1=O",2.98596156595567]
[null,null,"O=C(C/C(=C/Cc1ccccc1)c1cccc(-c2ccccc2)c1)N1CC=CNC1",2.81497014336913,null,"O=S1(=O)NCN(C2CC2)c2ccc(F)cc21",2.90705756625742]
[null,null,"O=C(O)CNC(=O)/C(O)=C/c1cc(-c2ccccc2)c(O)c2ccccc12",2.42503588086636,null,"COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1",2.70866772521818]
[null,null,"O=C(O)c1c(O)c(-c2ccccc2)cc2c1-c1cc(F)cnc1S2(=O)=O",2.99823910484827,null,"O=P(O)(O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)[C@H]1OP(=O)(O)O",4.18243591838603]
[null,null,"O=C(O)CC1=NC(=O)Cc2cccc(O)c21",2.86713973408959,null,"CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(C(F)(F)F)cc1",3.69115750856381]
[null,null,"COc1ccccc1-c1cnc2ccc3cncnc3c2n1",2.29191578322226,null,"CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O",3.61592332995967]
[null,null,"Cc1cccc(-c2cc3ccccc3cc2/N=C2\\C=CC(=O)NC2=O)c1",2.70527502792519,null,"CC[N+](C)(CC)CCCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1",3.27193369759868]
[null,null,"C=C(F)/C=C/c1cnc(-n2ccc(-c3cccnn3)c2)cc1-c1ccncc1",3.19642349212982,null,"Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2",4.33846980836975]
[null,null,"CS(=O)(=O)Nc1cc(O)cc([N+](=O)[O-])c1",2.25925027856723,null,"NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(C[NH+]1CCOCC1)C2",4.61336457363716]
[null,null,"O=c1c2cccc(C/C=C\\c3ccccc3)c2cc2nc3ccccc3cn12",2.44933395800835,null,"CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1N",2.47680972706694]
[null,null,"c1ccc(-c2ccsc2)cc1",1.56657656007345,null,"CCCc1nc(C)c2c(C)nc3cc(OCc4ccc5ccccc5n4)ccc3n12",2.52802045183633]
[null,null,"Cc1ncnc(-c2sc(C)c(C)c2/C=C/c2ccccc2)c1O",2.75624083806259,null,"CC(C)(C)c1ccc(C(=O)/N=N\\Cc2cc(Br)c(O)c(Br)c2O)cc1",2.9717952086221]
[null,null,"Oc1ccccc1-c1cc(-c2ccccc2)nc(-c2cccnc2)c1",1.97653065405605,null,"O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12",2.2320956144377]
[null,null,"COc1ccc(-c2ccccc2CC(=O)O)cc1",1.54763624047155,null,"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",2.67433959232697]
[null,null,"O=C(O)c1ccc(Cc2ccccc2)cc1Nc1ccccc1",1.69438960075798,null,"OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1",3.61286872026524]
[null,null,"C[C@@H]1CCCc2cc3nc4cc5c(cc4c(-c4ccncc4)c3cc21)CCC=C5",3.32292165970355,null,"C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1",2.89356079233627]
[null,null,"O=C1CC=CC2=CC(/C=C/c3ccccc3)=C(/C=C/c3ccccc3)[C@@H](O)[C@H]2O1",3.8588831294136,null,"CCC[NH2+]CC(P(=O)(O)O)P(=O)(O)O",4.55918608019763]
[null,null,"C=CCc1ccc(N2C[C@H](C)Cc3ccc([C@H]4CCc5ccncc5C4)cc32)nc1",3.61081587493744,null,"O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",4.09745856188266]
[null,null,"Oc1cccc2cc3c(-c4cccnc4)cc4ccccc4c3c(O)c12",2.366985359909,null,"CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)O)C(=O)c1cccc(C#Cc2ccc(F)cc2F)c1",3.31175847986253]
[null,null,"C/C=C\\C=C\\c1cn2c(nc1=O)NS[C@H]2/C=C/c1ccccc1",4.02122768889893,null,"Cc1ccc(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C=N)CC3)CC2)cc1",3.86686608855501]
[null,null,"C=CC1=CN(C(=O)Cc2ccccc2)CC(=O)N1",2.94640728119553,null,"CCCCCCCCOS(N)(=O)=O",2.14788634341542]
[null,null,"c1ccc(-c2ccc(-c3ccccc3)nc2)cc1",1.42857696445345,null,"OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O",3.83875343517458]
[null,null,"c1ccc(CCc2ccsc2)cc1",1.64279122929876,null,"COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1",4.20959500753997]
[null,null,"O=C(/N=C/c1ccccc1)c1ccc(C[C@@H]2CCN3CCC[C@@H]3C2)nc1",3.28512045753704,null,"O=C(O)[C@@H](c1ccccc1)S(=O)(=O)O",2.5988260682539]
[null,null,"C/C(=C\\C/C=C1/CC(C(=O)/N=C/c2ccccc2)CS1)NC(N)=O",4.04325646314467,null,"CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2",2.75688067153578]
[null,null,"Oc1ccccc1Nc1ccccc1",1.43434362509176,null,"Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C",3.63431231722764]
[null,null,"FCCc1cccc(-c2cc(Nc3ccc(CCNc4ccccc4)s3)cnn2)c1",2.73070929635098,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O",4.31862264717856]
[null,null,"Cc1ccc(CCc2cc(Nc3ccncc3)ccc2C)cn1",2.14667111625741,null,"OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O",3.59544527781993]
[null,null,"CCc1cccc(C/N=C/c2csc3ccccc23)c1",2.40590484363133,null,"COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(C)=O)CC3)C2=O)c1Cl",3.02012985992144]
[null,null,"CCCCc1ccc(-c2ccccc2)nc1",1.5619055948246,null,"CCCn1nc(-c2nonc2N)nc1-c1nonc1N",3.11048097757767]
[null,null,"CNCCNCCCCc1ccc(-c2ccc(Cl)cc2)nc1N",2.22635375898782,null,"Cc1ccc2cc(CC3CCN(C(=O)c4cc(-c5ccccc5)nc5ccccc45)CC3)ccc2n1",2.2686814926273]
[null,null,"C[C@@H](CC(=O)/N=C\\CCO)Cc1ccc(NCCNc2ccc(F)cc2)s1",3.57488457721292,null,"CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O",2.354135941048]
[null,null,"CCN[C@H]1CC[C@H](CN2CC(COc3cccc(C(F)(F)F)c3)=CC2=O)C1",3.5364632861867,null,"Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(C)c4)nn3)[C@H]2O)cc1",3.99877678768797]
[null,null,"CN(CCN)Cc1ccc2c(c1)=CC(C(=O)n1cc3ccccc3c1)N=2",3.67085317576763,null,"CN1C(=O)[C@@H](O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21",3.18210727612455]
[null,null,"CCNCCCc1ccc2c(c1)CC(C(=O)NCCCc1ccccc1)CO2",2.62482994015988,null,"O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1",3.75141684401453]
[null,null,"CC1CCc2c(cc(/C=C/C/C=C/CN(CCN)CCN)[nH]c2=O)C1",3.81713372204724,null,"Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1",3.60252702675283]
[null,null,"CC[C@H]1CC(CCCc2ccc(-c3cccc(CCCNC)c3)nc2)=N[C@H]1CCN",3.70510346235003,null,"COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1",2.56479546130962]
[null,null,"OCCCNCCc1ccc(Nc2ccc(Cl)cc2)s1",2.31422958849488,null,"CCCCOC(=O)c1ccc(O)cc1",1.54920011231935]
[null,null,"Cc1cccc(C(=O)N(C)/C=C/c2ccccc2)c1",2.16361817429374,null,"COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O",3.66985880391762]
[null,null,"CC1CCCN[C@H]1C/C=C1\\CC=C(C(=N)/N=C/c2cccc3ccc(F)cc23)CC1",4.26831884696541,null,"CCC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O",2.78404077598506]
[null,null,"CCC[C@H]1C[C@@H](C)C[C@@H](C[C@@H]2C=CC=NC2=O)N1",4.66019651796848,null,"O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCCC3)c2)c1Br",2.45722636669632]
[null,null,"Nc1ccccc1-c1ncc2ccc3cnc(F)cc3c2n1",2.50807960718675,null,"CC(=O)Nc1ccc2c(c1)CCCC2=O",1.87625070122149]
[null,null,"NC(=O)[C@@H]1C[C@H](c2cccc([C@H]3CC(Cc4ccccc4)=NC(=O)N3)c2)CCN1",3.84772820621708,null,"CC[NH+]1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1",3.6024495542340498]
[null,null,"C=C(/C=C\\CCNC[C@H](CCN)NC(N)=O)Cn1ccc(-c2ccsc2)c1C",3.8483489797495,null,"O=c1[nH]c(Cl)c(CCCCOP(=O)(O)O)c(=O)[nH]1",2.93693946445345]
[null,null,"CCC/C=C\\CCCc1ccccc1",1.81317777143322,null,"COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)noc2NC(C)=O)cc1",2.50286602792519]
[null,null,"CCCCNCC[C@@H]1CC[C@@H](CNC(=O)CC2=CC(C(F)(F)F)=CC2)N1",4.00264711717876,null,"O=P(O)(O)/C=C/CCSc1ccccc1O",2.89247819562805]
[null,null,"CCCN(CC)CC1=COC2=CC(CNC(=O)Cc3ccccc3)=CCN2C1",3.17899557885069,null,"Cc1cc2c(cc1C(=O)CCC(=O)O)[C@@H](C(C)C)[C@H](C)C2(C)C",3.5130284333549]
[null,null,"C=C/C=C(\\C=C\\C=N\\Cc1ccn(CCC[C@@H](CCC)NCC)c1C)/C=C/CC",4.26961170726234,null,"CNC(=O)c1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2C(F)(F)F)cn1",3.12061749427665]
[null,null,"CC(CCCN1CCCC[C@@H](N)C1)c1ccc(/C=C/C2=CCCCC2)cc1",3.35605023078773,null,"C[C@@](O)(C#Cc1ccc2ccn(-c3nc(N)ncc3Cl)c2c1)c1nccs1",3.64719566612401]
[null,null,"C=C(CC)NCCCCCCC1=CC(CC)CCC1",3.42535970675156,null,"O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1",1.54304381531938]
[null,null,"C/C=C(\\C)C1=NC(CCCCN(CCC)CCCO)=CC1",3.35293358131874,null,"O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12",2.88765273211071]
[null,null,"CCCc1cccc([C@@H]2C=NC(c3ccccc3)=C2)c1",2.9752814477971,null,"C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1",4.50977153101631]
[null,null,"C1=C[C@@H](Nc2cc(-c3ccccc3)sn2)CCC1",3.37576977896255,null,"C[C@@H](S[C@H](COCc1ccccc1C(F)(F)F)C(N)=O)n1cnc2ccc(OC3CC[NH+](C)CC3)cc21",4.53566246890609]
[null,null,"C=C[C@@H]1CC=Cc2c1cc1cc(-c3ccnc(C4CCN(C)CC4)c3)ccc1c2C",3.54987630790158,null,"CCN(C(=O)c1cnc(C)nc1NCc1ccco1)[C@H]1CCC[NH2+]C1",3.88081199940369]
[null,null,"CCc1sccc1NCCNc1ccccc1",2.18194812030209,null,"CCc1cc(NS(=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N",2.30080790484196]
[null,null,"C[C@H](CCCC1=CCC(c2cccc(F)c2)=N1)NCc1ncccn1",3.38628581394531,null,"CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@H](C)[C@H]1O",4.18649765201531]
[null,null,"CCCCN[C@H](C)C/C=C(\\C)c1ccc(-c2cccc(CCC)c2)nc1N",3.07353834449827,null,"Cc1nc(C)c(-c2ccnc(N)n2)s1",2.43229005314775]
[null,null,"C1=CCN(CC/C=C/c2cnc3cc4c(cc3c2)-c2ccccc2CC4)CC1",2.82965974246486,null,"CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2",4.33177478734815]
[null,null,"C1=NCC(CCCc2ccc(Oc3ccc(Cc4ccccn4)cc3)cc2)=C1",2.53289216004727,null,"COc1ccc(S(=O)(=O)[C@H](CC(=O)O)C(F)F)cc1",2.85842401444387]
[null,null,"N=C1NCC[C@H]2CC[C@@H](CC3=C[C@H](C(=O)/N=C/C=C/c4ccccc4)C=C3)N=C12",4.7933338687898,null,"CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1",1.8445038749789]
[null,null,"Cc1ccccc1Cc1ccccc1",1.27605844685536,null,"CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1",5.14054683333655]
[null,null,"Cc1cscc1/C=N/C(=O)c1ccc(CC/N=C/CC(=O)O)cc1",3.15680045104884,null,"COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cn(C)nc12",2.72554736939489]
[null,null,"CCCNCC/C=C/C(C)c1cc(CCc2ccncc2)ncn1",3.31666005073355,null,"CC(=O)CC[C@H]([NH3+])C(=O)O",4.02756505297948]
[null,null,"C/C=C/[C@H](/N=C/CC[C@H](C)c1ccn(Cc2ccccc2C)c(=O)c1)[C@@H](C)CCC",4.11929226248899,null,"CC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O",4.67276171377297]
[null,null,"NC(=O)/C(=C\\Cc1ccnc2ccccc12)c1ccccc1",2.2238115783406,null,"O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O",2.93659874967272]
[null,null,"O=S1(=O)NC(n2ccc(-c3cccnc3)c2)=C/C1=C/Cc1cccc(F)c1",3.29447329911612,null,"CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F",4.83769638823855]
[null,null,"Nc1ccccc1",1.26336974037023,null,"C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O",4.53319135024155]
[null,null,"CCNC(CC)CC[C@@H]1CC=C(C(=O)Nc2cccc3sc(C(F)(F)F)cc23)CC1",3.69680071509728,null,"O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O",2.12783799677895]
[null,null,"Nc1cc(N)c(C(=O)Nc2ccccc2)cn1",1.9299752356867,null,"O=C1N[C@@H](c2ccc(Cl)cc2)Nc2ccccc21",2.47971376318346]
[null,null,"CC(=N)N/C=C/CC1=CC(Nc2cc3cccc(C)c3cc2C)=N[C@@H]1C",4.015923076716,null,"Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H]([NH3+])[C@H](F)CC1",4.09417872602679]
[null,null,"CCCN(CCN)CCN1CC=C(C(=O)N2C=CN=C(c3ccccc3)C2)S1(=O)=O",3.57820416848479,null,"Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O",3.65041954249066]
[null,null,"Cc1ccc(C)c(N)c1",1.60269531491786,null,"[NH3+]CCCC[C@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",5.19745728808137]
[null,null,"CNC(=N)/C=C/CCN/C(C)=C/C=C1\\CC[C@H]2N=C(Cc3cccnc3)C=CN2C1",4.67921636095198,null,"N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",4.42906117640541]
[null,null,"CC1=NC(C(=O)/N=C/c2ccccc2)C=C1CC/C=C/CN",3.87189675777644,null,"C=C1/C(=C\\C=C(/CCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O",3.74655684511184]
[null,null,"Cc1ccc(Cl)cc1-c1ccnc(C2=C[C@@H](/C=C3\\CC[C@H](C=N)S3)CCC2)n1",4.42242671786424,null,"O=C(O)Cc1coc2cc(OCc3ccccc3)ccc12",1.87981638209673]
[null,null,"N/C=C/CN1CC[C@H]1CCc1ccc(Cn2ccc(-c3ccc(F)cc3)c2)cn1",3.33467658972565,null,"CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1",4.23207662265465]
[null,null,"CC1=CC=CC2C=C(C(=N)NCc3ccccc3)C(=O)N12",3.70634284519768,null,"C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O",4.30576496683309]
[null,null,"C=CCc1ccc2c(ccn2C(=O)C2=CCN(CCN(C)CC(C)C)C(C)=C2)c1C",3.42152148408202,null,"Cc1c(C[NH+]2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H]1CNC(=O)CO1",4.69276196016215]
[null,null,"CCCC/C=C/C/C=N/C(=N)c1ccn(CCCCNCC)n1",3.27454117157523,null,"O=C(O)Cc1csc2ccc3ccccc3c12",2.14089483929738]
[null,null,"Cc1ncnc(Nc2ccc3ccncc3c2)c1C",2.25548670576228,null,"[NH3+]Cc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1",2.32340608171814]
[null,null,"Cc1c(CCNC2CCCC2)ncc2c1CC(=O)N(c1cccc3ccccc13)C2",2.71262892784308,null,"O=C(O)c1ccnc2c(O)cccc12",1.97060247918326]
[null,null,"CCC[C@H](C)OC[C@H]1N[C@@H](C)c2cc(C/N=C/c3cccc4ccccc34)ccc21",3.87437142126125,null,"O=C1Cc2cc(C3CCCCC3)ccc2N1",2.15101525112574]
[null,null,"CCCCCCOC(=O)C1C=CC(C[C@H](C)NCCCC)=C1C",3.60264348143182,null,"COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1",4.00302114850053]
[null,null,"NCCCN1CC[C@@H](C2=NCC=C2)C1",3.66483168663025,null,"CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1",2.09506346366852]
[null,null,"FC/C=C\\C(=C/C/N=C\\c1ccccc1)C(F)(F)F",3.36257173017183,null,"O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1",1.69383726081575]
[null,null,"C=CCN(CCN)CCc1ccc(Nc2ccc3ccc(Cl)cc3c2)cc1",2.3122289204179,null,"CC(=O)Nc1nc2ccc(Cl)cc2s1",1.84800721291107]
[null,null,"CC(=O)NCCC/N=C1/CC(C(=O)/N=C/[C@@H]2CCCc3ccc(F)cc32)CCS1",4.22770176540554,null,"Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cc(N)n1",2.59242835395204]
[null,null,"CCNCCCCC1=NC(COCC[C@@H](C)/C=C/CCN)C=C1",4.29658248929896,null,"CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CCC(N)=O",3.85970047827909]
[null,null,"CC1=N/C(=C/OCc2ccccc2)C=C1",2.84943766425846,null,"COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1N)c1cc-2ccn1",4.90756242975777]
[null,null,"CC/C=C/C1=CN[C@H](c2ccccc2)CC1",3.39414385395999,null,"N=C(N)n1ccc(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)Cc2ccccc2)c1",4.38746535842435]
[null,null,"CC(=O)Oc1cc(CCCCNCC(N)=O)ccc1O[C@H]1C=CC=CC1",3.18965397410443,null,"COc1cccc(OC)c1CNC(C)=O",1.77747833456376]
[null,null,"CC1=CC(CN2C=Cn3cc4ccccc4c3C2)=CCC1",3.5836240174545,null,"Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21",2.60861895789422]
[null,null,"C1=NC[C@H]2CC[C@H](CCCc3ccc(-c4ccccc4)nc3)C[C@@H]2C1",3.58650353186151,null,"C[C@@H]1[NH2+][C@H](CNC(=O)[C@H](c2ccccc2)C2CCCC2)[C@@H](O)[C@H](O)[C@@H]1O",4.48948178090595]
[null,null,"C=CC(CCCC[C@@H](C)NCC)CNC(=O)C[C@@H](C)/C=C/c1ccsc1",4.0249532287734,null,"Cc1ccc(O)c(S)c1",2.34576646876401]
[null,null,"NC(=O)CNCCCCc1ccc(-c2ccccc2)nc1",1.96026707566546,null,"Cc1cc(CO)c(OP(=O)(O)O)c(CO)c1",2.70514407974393]
[null,null,"Cc1nc2c(cc1Cl)/C(=C/C=C/CNc1cccnc1)CC=N2",3.46114849857658,null,"O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1",2.36099494124579]
[null,null,"C/C=C(\\C)C1=CC=CC2C1=NC1=C(N[C@@H](N)/C(=C(C)/C=C/CCCCN)C1)N2CC",4.92609357224014,null,"Oc1cc(O)c(Cl)c(CCc2nccn2Cc2ccccc2)c1Cl",2.51300112978187]
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[null,null,"O=CC(=O)N[C@H](CCCCC(=O)O)CCC(=O)O",2.8863877276805,null,"Oc1ccccc1O",1.50319084779743]
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[null,null,"N#CC(=O)Cc1cc2c3c(cccc3c1)CC=C2C(=O)O",2.97668899200974,null,"FC(F)(F)c1cccnc1N1CC[NH2+]CC1",3.55618232150217]
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[null,null,"NC(=O)c1ccc2ccccc2c1",1.4199445317136,null,"CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12",3.74430606675419]
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[null,null,"NC(=O)C1=NC=CN2Cc3ccccc3[C@H]2C1",3.59013982544437,null,"CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=O)[C@@H]2[NH2+][C@@H](C(=O)O)C(C)(C)S2)c2ccccc2)C(=O)C1=O",4.69672279835556]
[null,null,"Cc1ccnc(-c2cccc(-c3cscc3O)c2)n1",2.5073608316364,null,"Cc1ccc2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1C",2.15930316226972]
[null,null,"NC(=O)NCc1cccc(-c2cccc(Cl)c2O)c1",1.9846521365579,null,"O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCS[C@@H](c2ccccc2)C1",2.68764289832074]
[null,null,"OC1=CC/C(=C\\c2cccc(-c3ccccc3)c2)CC1",2.50579193619978,null,"C[NH2+]Cc1cccc(-c2cccnc2)c1",2.80610864327944]
[null,null,"O=S1(=O)C=CC=C1c1ccccc1",2.83632748389655,null,"CC[C@H](NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O",4.19189103615692]
[null,null,"Cc1cccc(/C(=C/Cc2ccc(O)cc2)CCCc2ccccc2)c1",2.14496046112357,null,"CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccc2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1",3.96275837100587]
[null,null,"Cc1ccc2c(-c3ccccc3)cc3[nH]c(=O)c(C)cc3c2c1",2.01590061213467,null,"O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12",2.01851542599191]
[null,null,"CC1=CC(O)=C(c2ccncc2-c2cccc(C(C)C=N)c2)S1(=O)=O",3.91582587900235,null,"COC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnc(C)s1)C(=O)N[C@H](CCS(C)(=O)=O)Cc1ccc(C[NH3+])cc1",4.05438457065082]
[null,null,"CCc1ccncc1-c1cnc(C)c(CC2C(=O)NC(=O)C3[C@H]2CC=C(C)[C@H]3C)c1",4.29542590687377,null,"CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CC=CC1",3.74074879906701]
[null,null,"CCC/C=C\\c1ccc(Cc2ccnnc2)cc1",2.34215882221833,null,"O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1",2.65421138990637]
[null,null,"CC(C)C(C=O)c1ccccc1",2.56895092603349,null,"CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.69596479598443]
[null,null,"Cc1ccccc1C(=O)c1ccccc1-c1ccccc1",1.52989002648513,null,"CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1",3.01813688968308]
[null,null,"Cc1cc(-c2cccnc2)ccc1CC(Cc1ccccc1)Cc1ccccc1",2.02465186248723,null,"O=C(C[C@H](O)C(=O)O)c1ccccc1",2.23605693596372]
[null,null,"C=CC/C=C\\Cc1cccc(C(=O)CCNC2=NCN=CC2)c1",3.42177995667073,null,"[NH3+][C@@H](C1CCCCC1)P(=O)(O)O",3.85594030540411]
[null,null,"O=c1[nH]c(-c2ccccc2)cs1",2.21907211085838,null,"C[C@@]12CC[NH2+][C@@H]1Nc1ccc(O)cc12",4.74819078453474]
[null,null,"C1=Cc2ccccc2[C@@H](c2ccncc2)C1",2.79315731549846,null,"C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO",4.59421095765241]
[null,null,"c1ccc(-c2ccsc2)nc1",1.94371642021331,null,"CCN1C(O)=C(c2ccc(-c3cncc(C)n3)cc2Cl)Cc2cnc(NCCC3CC[NH+](C)CC3)nc21",3.90790841051229]
[null,null,"C=CNC(=N)C1=CC=C([C@@H]2N=CCCC2O)C1",5.16489889606778,null,"OC[C@H]1O[C@@H](c2cc(O)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O",3.79941230172815]
[null,null,"C=C(C)/C=C/c1cccc(-c2ccccc2)c1",1.88523832438372,null,"O=C(Cc1ccccc1)Nc1nnc(CC=S)s1",2.41625152066647]
[null,null,"C[C@H](c1ccccc1)[C@H]1CCC(C=O)C[C@@H]1CC(=O)Nc1ccccc1O",3.59510141239718,null,"C[NH+](C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4cccnn34)n2)cc1",3.22786508687754]
[null,null,"Cc1cccc(NC/C=C/CCCCn2cc(C)nc2N)c1",2.69042445608785,null,"COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5)c4)cc3c2cc1OC",3.39596639340041]
[null,null,"Cc1cc(C(N)=O)cc2c(-c3ccncc3)cccc12",1.97657085612018,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@H]1O",4.56821186339622]
[null,null,"CC(C1=CC[C@@H](C#N)CC1)c1cc2ccccc2cc1O",3.63712997312093,null,"Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12",2.72088619572699]
[null,null,"C[C@@H]1C[C@@](C)(c2ccccc2)c2cccc3c2[C@H]1CCC3",3.41137939657101,null,"CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)O",3.86419631758965]
[null,null,"Cc1cc(O)cc(C/C=C/c2cccc(C(=O)O)c2)c1",2.22225975143539,null,"NC(=O)c1cccc(NC(=O)/C=C\\C(=O)O)c1",1.9008856453857]
[null,null,"C[C@@H]1/C=C\\c2c(c(-c3ccccc3)cc3ccccc23)[C@H](CCO)CCCCC1",3.69724719580808,null,"[NH3+][C@@H](Cn1c(=O)[nH]c(=O)c2cscc21)C(=O)O",4.05538269623817]
[null,null,"CCc1cccc(Cc2cc(-c3ccccc3)cnc2N)c1",1.92398609757137,null,"CC[C@H](C)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)C1CCC([C@H](O)CO)CC1",4.79760060526032]
[null,null,"C=C/C=C/c1cc(Cc2cccc(O)c2)cc(C(C)C)c1",2.48394427232265,null,"O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23",2.68681664066533]
[null,null,"C=C/C=C(/C1=CC[C@@]2(C)C(=O)C(=O)N(C)C[C@@]12C)c1cccc(/C(=C/C)C(=N)N)c1",4.54330688115345,null,"C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O",3.41136060520717]
[null,null,"OC1=CCC(c2ccccc2)CC1",2.78415010837757,null,"Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1",1.75407476770034]
[null,null,"Cc1ccc(/C=C\\C=C/[C@H]2CCc3cc(C)nc(=O)n3C2N)c(O)c1",4.0107586877665,null,"CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1[C@@H](C)Sc1nc(N)cc(N)n1",3.45251499733342]
[null,null,"CCNC(=O)C1C/C(=C/c2cccc(-c3cncnc3)c2)CS1",3.34704605858894,null,"CN1C(=N)N[C@@]2(C1=O)c1cc(-c3cccnc3F)ccc1O[C@H]1CCCO[C@@H]12",4.58742425742073]
[null,null,"CCc1cccc2cc(NCCC3=CCN4C(=O)CN=CC4=C3C)ccc12",3.1896614647966,null,"CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1",2.32273204137652]
[null,null,"O=C1OCc2cccc3cc(/C=C4\\CCC[C@@H](C(F)(F)F)C4)cc1c23",3.40189536885114,null,"C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O",4.43768757016147]
[null,null,"NC(=O)Cc1ccc(CC/N=C/C2=CC=CCC2)cc1Oc1ccccc1",2.80750278754396,null,"O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1",4.01657233662095]
[null,null,"C1=CC(c2ccccc2)CC=N1",3.14526001694258,null,"CN1Cc2cc(Br)ccc2NC1=O",2.43755513462421]
[null,null,"Oc1cccc(C/C=C/c2ccccc2)c1",1.86019888451363,null,"CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CC[C@@]1(C[NH3+])CO",3.72830023469781]
[null,null,"O=c1ccc2c([nH]1)C=C(/C=C1\\C=NNS1(=O)=O)C=C1C2=NN2CCC=C[C@@H]12",5.08283790849702,null,"COc1cc2nc(N3CCOCC3)nc(NC3CC[NH+](C)CC3)c2cc1OC",3.2792143822695]
[null,null,"Cc1cccc2c(C[C@@H]3CCC(C=N)C3)cc(C=N)cc12",3.92214843465939,null,"CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnco2)n3C(=O)OC(C)(C)C)c(Cl)c1",2.97010515134282]
[null,null,"N=CO",4.37561857709652,null,"Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F",2.85541139591009]
[null,null,"C(=C/C(c1ccccc1)c1ccccc1)\\c1ccccc1",1.82284163864454,null,"CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",3.50533288402418]
[null,null,"CC/C=C\\CC(c1ccccc1)c1cc2c(c(C)c1C/C=C\\C=C/N)C[C@H](O)CC2",4.07937949097257,null,"COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC",2.1868470407025]
[null,null,"Cc1ccc2ccc(Cc3ccc([C@@H]4C=CC=NC4=O)cc3)cc2c1CN",3.1924935297988,null,"Nc1ccc(C(F)(F)F)cc1N",2.08419615197855]
[null,null,"C1=NCC(C[C@@H]2SCCC2c2ccccc2)=C1",4.0305919390542,null,"Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1C[NH+]1CC(O)C1",3.66175887601619]
[null,null,"C1=CCC(c2ccccc2)=C1",2.12651921741611,null,"CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1",4.16203292991139]
[null,null,"Cc1c(O)ccc2c1C=C1[C@H](CC2)c2cc3ccccc3cc2N1C",3.3570966147883,null,"CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O",3.62807035306292]
[null,null,"C[C@H]1CCc2c(-c3cccc(N)c3)cc(-c3cccc(C(=O)O)c3)cc2[C@H](C)C1",3.1055855331218,null,"CN(C)C1=CCN(Cc2ccc(CCCCc3ccc(CN4C=CC(N5CCCC5)=CC4)cc3)cc2)C=C1",3.24027992293078]
[null,null,"COc1ccc([C@H]2C=CCS2(=O)=O)cn1",3.78694607983316,null,"CNc1nccc(CN(CC2CC[NH2+]CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1",3.43078382493686]
[null,null,"C=C(C)C(=O)OC(=O)Cc1ccc2c(c1)Cc1ccccc1[C@@H]2/C=C/C=N",3.59734745381001,null,"CC(C)c1ccc([C@@H]2NC(=O)c3cccnc3N2)cc1",2.83725530355776]
[null,null,"Oc1ccccc1-c1cccc(-c2ccccc2)c1",1.50439647099704,null,"N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1",2.78558812333705]
[null,null,"c1ccc(-c2ccc(Nc3cccc4ccccc34)c(Cc3cccs3)c2)cc1",2.03665165892175,null,"CC(C)[C@@H]1[NH2+]CCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21",3.47228262658692]
[null,null,"CC(=O)C(=O)NCCN1C(=O)[C@@H]2CC[C@H]1c1cccc(C)c1C2",4.14705175719751,null,"Cc1nc(Nc2ncc(C(=O)Nc3ccc(Oc4ccccc4)cc3)s2)cc(N2CC[NH2+]CC2)n1",3.12329613896557]
[null,null,"Cc1cc(C[C@]2(Cc3ccccc3)C[C@@H]3C(C=N[C@@]4(C)CC[C@@H]34)CC2=O)cc(N)n1",4.66881154221393,null,"NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl",1.96615750876906]
[null,null,"C=C(C(C)C)N(C)NCNC/C=C\\c1cc2c3c(cc4ccccc4c3c1)CCC2",3.3197243010745,null,"COc1ccc(S(=O)(=O)NCCCCC(=O)O)c2ccccc12",1.93824361912768]
[null,null,"C=CCN(C)C(=O)CCC(c1ccccc1)c1c(C)sc2c(C(=O)N=C)nccc12",3.66782160915205,null,"O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO",2.10329804701305]
[null,null,"C/C=C/c1ccccc1/C=C/C(/C=C(/C)CCC(=O)CCC=O)=C\\c1ccccc1",3.10825489141439,null,"C[C@H]([NH2+][C@@H](c1cccc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O)c1ccc(Br)cc1",4.07908179477626]
[null,null,"NC1=C[C@@H]2C(C=O)=CCCC2C(=O)N1CC1=CC=CS1(=O)=O",4.90138658251108,null,"CCCCCCCCC(=O)NCCCCCCCC(N)=O",1.88245092160557]
[null,null,"c1ccc(C2C[C@@H](Cc3ccncc3)C[C@H]2c2ccccc2)cc1",2.93918317659796,null,"CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1",2.28247615491987]
[null,null,"CCC/C=C/[C@@H](CCc1cccnc1)c1ccc2c(CC)cc3ncccc3c2c1",3.15605577498622,null,"CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1",2.79078484096041]
[null,null,"CCC/C=C/C/C=C\\C=C\\C/C=C/CC[C@H](C(N)=O)c1ccccc1",3.33789084555754,null,"CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(C)c2cn1",2.40466312073209]
[null,null,"Oc1ccccc1-c1ccccc1",1.31489319130437,null,"CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O",3.08061959663282]
[null,null,"C1=C(c2cccs2)c2cc(-c3ccccc3)ccc2CC1",2.20521504900359,null,"O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCCNC2=O)CC1",3.12298019793068]
[null,null,"C1=CC[C@](c2ccccc2)(c2cccc(/C=C/c3cccnc3)c2)C=C1",3.12568877340077,null,"CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1",3.89675525925164]
[null,null,"C[C@H]1C[C@@H](c2ccc3ccccc3c2)CCO1",2.80894524222162,null,"COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)n2CC(=O)O",2.50650922250203]
[null,null,"CCNC(=O)C1CCc2cc(CNC=N)c(Cc3cccc(C)c3)c3cccc1c23",3.48772289972195,null,"O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1",1.86075028026368]
[null,null,"C=C[C@@H]1CCC=C[C@@H]1c1cc(-c2ccccc2)ccn1",3.33854548575947,null,"CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccc(C)cn1)C(C)C",3.53497752000623]
[null,null,"CC[C@]1(CCO)Cc2cccc(-c3ccc4c(c3)C(=O)C=CC4C)c2C1C",4.13992501865649,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O",5.02398625631663]
[null,null,"Oc1c(F)cccc1/C=C/c1cccc2ccncc12",2.36421181661159,null,"O=C(O)CC[C@H](N[P@@](=O)(O)OCCNC(=O)c1ccccc1)C(=O)O",3.07474559791518]
[null,null,"CCC[C@@H](CO)c1cccc(Cc2cccnc2)c1",2.57535676968863,null,"Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc2ccc(OCc3ccccc3)nc12",2.63228030426884]
[null,null,"C/C(=C\\CC(C)c1ccc(-c2ccccc2)cc1)[C@@H]1CC[C@@H](C(=O)O)[C@H]2C[C@H]21",3.7760690836554,null,"Cc1nc2c(=O)[nH]c(N)nc2o1",3.0446758271421]
[null,null,"C1=CCC2=NN=C(c3ccccc3)C2=C1",2.85858234957314,null,"O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CC[NH2+]CC4)c3)cc12",3.47108292580293]
[null,null,"Nc1ccccc1CC1=C(O)C=CS1(=O)=O",3.23218728653714,null,"O=C1Cc2ccc(Br)cc2N1",2.22064152736422]
[null,null,"C[C@H]1CCC([C@H]2CC[C@@H](c3ccccc3)C2)S1",3.6341798186135,null,"NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1",1.73940064960988]
[null,null,"Nc1cc(-c2ccccc2)cc2ccccc12",1.61884165876363,null,"CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CC[NH2+][C@@H]1O",4.214237018122]
[null,null,"O=C(CNc1ccccc1)NC(=O)c1ccncc1-c1ccccc1",1.93745481889529,null,"C[C@@H](NC(=O)c1cc(F)ccc1O)c1ccc(Br)cc1",2.23897690826883]
[null,null,"CS(=O)(=O)[C@H]1C(N)=NC(=O)c2ccccc21",3.36081004358432,null,"Cc1ccc(S(N)(=O)=O)cc1",1.43698017714603]
[null,null,"C/C=C/CCO[C@@H](COCc1ccccc1)Cc1ccccn1",2.86354216516016,null,"Cn1c(-c2ccnc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O",3.74813086511941]
[null,null,"C=C/C=C(\\C)c1ccccc1NC1=NCN=C(/C(=C/C=C/C/C=N/CCN)CC)C1",4.15525274472388,null,"OC[C@H]1[NH2+][NH2+]C[C@@H](O)[C@H]1O",6.41666525210397]
[null,null,"O=C(O)CN1C(=O)[C@@H]2CCN=C[C@@H]2c2cccnc21",3.87279375775174,null,"CN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O",4.18800799714112]
[null,null,"C=CC1CC(C(=O)N2C(=O)[C@H](C(N)=O)c3cnccc3[C@H]2CC)OCCC1=C",4.7336077704466,null,"OCc1cn(CCc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1",3.68623275386719]
[null,null,"CC[C@@H]1C[C@@H](N2CC[C@H]3C(=O)NC(=O)N[C@H]32)[C@H](c2ccccc2)C1",4.08653921756469,null,"[NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O",4.78406086370677]
[null,null,"C/C=C(\\C)CNCC(=O)NCC[C@H](/C=C/C1=CCCNC1=O)c1ccc(O)c(O)c1",3.98152600475645,null,"CC(C)[C@H]1[C@H](C(=O)N2CCC[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21",4.3720438520334]
[null,null,"O=C(O)c1cc(C2=CCSC=C2)cc(O)c1O",3.22080471604677,null,"O=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1",2.26650839936351]
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[null,null,"C/C=C\\[C@H](C)N1C=CC(CN2Cc3c(N)c4cc(C(C)C)ccc4n3CC2=O)CC1",4.50120126454783,null,"NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1",2.63030698081904]
[null,null,"O=C(O)c1ccc(C/C(O)=C\\C2=CC=NSC2)cn1",3.67267714865272,null,"O=C(O)C[C@@H](Cc1ccccc1)C(=O)O",2.11732136795967]
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[null,null,"C=CCCn1cccc1NCC1C=CC(=O)N=C1",4.26057145549115,null,"Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1",2.98410518177135]
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[null,null,"C=CCc1cc2ncccc2c2c3c(ccc12)N=C[C@H](CO)O3",3.65329818258435,null,"CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1",2.03087963311369]
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[null,null,"CC(=O)Nc1c(O)cc2ccc(O)cc2c1O",2.34057628083721,null,"C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])[NH2+]Cc1ccc(-c2cccnc2)cc1)[C@@H](O)[NH2+][C@H](Cc1ccccc1)C(N)=O",5.18790647734737]
[null,null,"Cc1cc2c3c(nc4c(N)nccc4c-2n1)NN=CC3",3.47901102085562,null,"CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC[C@@H]3CCOC3)nc2s1",3.35606221032873]
[null,null,"C=CC/C=C/NC(=O)CNC(=O)/C(O)=C\\CCCC(=O)O",3.30626953136334,null,"CC[NH2+][C@H]1CN(CCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21",4.39335367712828]
[null,null,"CC1=C(C=O)/C(=N\\c2ccc(CN(C)CC(N)=O)cc2)C2=C(C1)C(=O)OCOC2=O",3.36217987147776,null,"O=C1[C@@H]2[C@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@H](c1cc(-c3ccc(Cl)s3)on1)[N@H+]1CCC[C@@H]21",5.36166149096713]
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[null,null,"C[C@]12CC(C(=O)O)=C(O)[C@@H](C(=O)O)C[C@@H]1N=C[C@@H](C(=O)c1ccccc1)C2",4.51479607179184,null,"CC(C)Cc1nc(C#N)c(N)o1",2.9527660806386]
[null,null,"N=C1C(=O)NC(=O)N1Cc1cccc(O)c1",2.5007736501735,null,"Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@H](C=O)CO/N=C(\\CCC(=O)O)C(=O)O)cs1",4.2641653620737]
[null,null,"O=C(O)c1c[nH]c(=O)c(NC(=O)c2cccc(-c3ccccc3)c2)c1",1.93644711916689,null,"C[C@H](CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",4.2902653144669]
[null,null,"Cc1ccccc1",1,null,"N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CC[NH3+])CC2)c1",3.36159868392342]
[null,null,"CCCCCC[C@@](N)(c1cccnc1)c1cccc(-c2cccc(C)c2)c1",2.79506808601181,null,"C[C@H](C#Cc1cccc(O[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1)[N+](=O)C(N)=O",4.87156649570066]
[null,null,"Nc1cccc2c(O)cccc12",1.75496916321779,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",4.79298355892884]
[null,null,"C=CC/C=C/C=C/[C@@]1(C)[C@H]2[C@H](C(N)=O)[C@H](O)/C(=C/C(=O)O)C=C[C@@]21CCCC(=O)O",5.22090225976511,null,"O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1",4.04900941673443]
[null,null,"CNC1C=C(/C=C/C(O)=C/C=C2\\CC[C@H](Cc3ccccc3)C2)C=CO1",4.43003705672732,null,"CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)O",4.21561049559205]
[null,null,"NC(=O)c1ncc(O)cc1/C=C/c1ccccc1",2.35500004137653,null,"C[N@@H+](CCO[NH3+])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",5.19335864550858]
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[null,null,"O=C1CCCC(=O)O1",2.62070763101422,null,"O=c1nc[nH]c2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)nc[nH]c54)O[C@@H]3CO[P@](=O)(O)O[C@H]2[C@H]1O",6.01482992831066]
[null,null,"Nc1ccccc1NC(=O)Cc1ccccc1",1.43907003552972,null,"OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1[NH2+]2",6.37120558945297]
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[null,null,"CC(=O)N[C@H]1C=C(O)CCC1",3.57182186875504,null,"O=C(c1ccccc1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O",3.08739842474306]
[null,null,"CC1=NN2C=Cc3nccc4c3=C2[C@@H]1C=CC=4C(N)=O",4.67810145740391,null,"CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1",3.09207215913714]
[null,null,"N[C@@H](C[C@H](N)c1ccc(-c2ccccc2)cc1)C(=O)O",2.6063394557725,null,"CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1cccc2ccccc12",3.04590306575706]
[null,null,"COc1ccc(O)c(N)c1",1.77694628975243,null,"CO[C@@H]1[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O",4.86132844122403]
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[null,null,"C=C/C=C\\Cc1ccc(C)nc1",2.71023567905489,null,"O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)C1O",3.53362801151867]
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[null,null,"C=CCc1ccc([C@@H]2CC=C3Oc4cc(O)c5c(c4C(=O)[C@H]3C2)C[C@H](C)CO5)cc1",4.35062131947851,null,"CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CC[NH2+]C2)cc1",3.73626924630828]
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[null,null,"CC(C)OC(=O)C1=C(O)C=C([C@@H](C)O)C=C[C@@H]1/C=C/c1cccc2ccccc12",3.80322255626127,null,"O=C(O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21",2.3286618537281]
[null,null,"CC[C@@H](COc1ccc(/C=C/CO)cc1C(N)=O)NC(C)=O",2.93507565887534,null,"N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[NH2+]C2CCCCCCC2)cc1",3.45646118236953]
[null,null,"N=C(N)c1ccc(Nc2cc(/C=C/[C@H](N)c3ccncc3)ccn2)cc1",3.13910179115224,null,"Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)n(C)c(=O)c3ccccc23)cc(F)c2c1CCCO2",3.33677950093286]
[null,null,"Cc1cc(NC=O)cc2c(Oc3ccccc3)cc(=O)oc12",2.38321566487906,null,"Cc1ccc(C/N=N/C(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1",4.17979397584988]
[null,null,"O=C(O)COc1ccc(O)cc1O",1.88463931044838,null,"CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCC[NH3+]",3.75042378746131]
[null,null,"CNC1C[C@@H](c2ccc(NC(C)=O)c(N)c2N)CCO1",3.80220312710117,null,"CN(O)C(=O)C[C@@H](CCCc1cccc(F)c1)CP(=O)(O)O",3.25077375535513]
[null,null,"O=C1C=C(NCCc2ccccc2)CC=N1",2.77837269793425,null,"Nc1ccc(C(=O)O)c(C(=O)O)c1",1.77687911652466]
[null,null,"N#C/C=C/Cc1cc(-c2ccccc2)cc(OCC(N)=O)c1OC(=O)O",2.6349780669136,null,"CN1C(=O)N(c2ccc(C=N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccc(O)cc1",3.40555061558202]
[null,null,"NC(=O)c1ccc(-c2cccc(C(=O)Nc3ccccc3)c2)cc1",1.53883815516058,null,"Nc1nc2c3ccccc3nc(Cc3cc(O)cc(O)c3)n2n1",2.51415865409271]
[null,null,"CC(C)C(=O)NCc1ccc(-c2ccccc2)cc1F",1.71211552066616,null,"C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1",3.37893305338935]
[null,null,"C/C(=C\\N1C=C(N)Oc2ccccc21)[C@H](/C=C/c1ccccc1)c1ccoc(=O)c1",3.90351026015622,null,"COc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1",3.2367348618227]
[null,null,"O=C(O)c1ccc(-c2ccccc2O)nc1",1.83142847534833,null,"Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C=O)C[C@@H]2CCC[NH2+][C@H]2O)no1",4.3559155945535]
[null,null,"O=C(O)[C@H]1CC[C@@H]2C(O)CO[C@H](O1)[C@@H]2O",4.98704289134845,null,"O=CN(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O",3.49295170675156]
[null,null,"Oc1cccc(O)c1-c1ccccc1",1.62231250876905,null,"Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C",2.46407656912547]
[null,null,"NC(=O)c1cc(O)ccc1C(=O)NCc1ccccc1",1.74366249868814,null,"[NH3+][C@H]1CC[C@H](CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1",3.86287116346388]
[null,null,"Oc1cccc(O)c1-c1ccccc1",1.62231250876905,null,"C[NH2+]Cc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1",4.03888662158633]
[null,null,"O=C1OCC=CC1C/C=C/C=C/C1=CCCC=C1",4.34171036918993,null,"Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21",1.90153592812447]
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[null,null,"C=CCCc1cc(CC)c(O)cc1O",2.52163969500387,null,"CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O",3.53721213431995]
[null,null,"C[C@H]1Oc2ccc(C(N)=O)cc2C(c2cccs2)O1",3.43552709108507,null,"O=C(Cn1nnnc1-c1ccccc1Cl)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1",2.64543136981833]
[null,null,"O=C(O)[C@H]1Oc2c(O)cccc2NC1=O",3.23889697771577,null,"O[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=[N+]1CCN2",3.5316512270535]
[null,null,"CC(C)NC(=O)/C=C/NC(=O)[C@@H]1CC=C[C@@H](C(=O)Cc2ccccc2)C1",3.69466692750542,null,"O=c1[nH]c2[nH]c(=S)[nH]c(=O)c2[nH]1",3.34271219077846]
[null,null,"CC/C=C(\\C)Nc1nc2ccc(-c3ccc(C(F)F)cc3)cc2c2nc(N)cnc12",2.9914986481228,null,"CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cccnc3)c2)C1=O",3.28920148345994]
[null,null,"NC(=O)CCNC(=O)N1CC[C@@H](CC(=O)N2CCCCC2)c2ccccc21",2.83095410768245,null,"COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1",2.49834565414571]
[null,null,"CCC[C@H]1NC(=O)C(C(=O)O)=C1/C=C/c1ccccn1",3.38258672345365,null,"O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1",2.07553255363319]
[null,null,"NC(=O)c1cccc(Cc2ccncc2)c1",1.75010934491355,null,"Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCc4cncnc4)cc4nccnc34)cc21",2.8813039502548]
[null,null,"C1=C2CCc3cc(-c4ccccc4)cnc3C2NCC1",3.17568809708002,null,"CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cn12",2.83250346415505]
[null,null,"Nc1cc([C@@H]2CC=CCC2)cc(Nc2ccccc2)c1C(=O)O",3.00398270403305,null,"COc1cc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc(OC)c1OC",2.59344834063871]
[null,null,"C=C[C@@H](/C=C1/CCC(NCc2ccccc2)S1)/C=C/C=C/C/C=C/N",4.616240834387,null,"CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O",2.17400052840263]
[null,null,"CC/C=C/C=C/C1CC=C(O)CC1",4.01127878766415,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1",4.0037586661665]
[null,null,"NC1=N/C(=C2\\CCCCN2)CC=N1",3.77499400102097,null,"COC1C=C(/C=N/n2c(SC)nnc2-c2ccccc2)C(Br)=CC1=O",3.6956346971285]
[null,null,"N=C(N)c1cccc(-c2ccc(OCCC(=O)O)cc2)c1",1.85193775341782,null,"Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C\\C[NH+](C)C)cc2n2cncc12",3.5247925116267]
[null,null,"Cc1ccc2ccccc2c1C[C@H](N)CN",2.57203000780615,null,"CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1",4.02441656164171]
[null,null,"Cc1ccc(C(N)=O)c(/C(O)=C/Cc2ccccc2)c1",2.24328859758924,null,"O=C(O)CCP(=O)(O)O",2.67580213309968]
[null,null,"C/C=C(\\C)c1ccc(C(c2ccccc2)c2ccnc(Nc3ccccn3)c2)nn1",3.25289231344776,null,"Nc1nc2nn(-c3cccc(C(=O)O)c3)nc2c(=O)[nH]1",2.68855370747935]
[null,null,"C=CCC(COS(O)(O)/C(=C\\C)CCc1ccccc1)NC(N)=O",3.64549601476951,null,"Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1",2.68425252432778]
[null,null,"N=CC(CC(=O)NC(=O)[C@@H](N)C1CCCC1)c1ccccc1",3.52681482153805,null,"O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1",3.25849631644051]
[null,null,"CC(C)/C=C/C[C@@H](O)P(=O)(O)O",3.91506770925027,null,"COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](c3cccc(CF)c3)C[N@H+]1CC2",4.87107304076881]
[null,null,"c1ccc(CCCc2ccccn2)cc1",1.51373311880391,null,"Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1",2.06162690955683]
[null,null,"C[C@H]1CC2=C(C(=O)N1Cc1ccccc1)C(N)c1cc(F)ccc1SC2",3.57317659059317,null,"CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@@H]([NH+](C)C)C5)c34)cnn2C)cc1",3.90167478795604]
[null,null,"C/C=C\\CCCC[C@@H](O)CC1=CC(C)=CC(C(C)O)=NC1",4.27352450892995,null,"[NH3+]CC(=O)Nc1ccc(OCc2ccccc2)cc1",2.03834628618185]
[null,null,"O=P(O)(O)C(C1=CC=CCC1)P(=O)(O)O",3.70443016022403,null,"Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1",2.72850922179926]
[null,null,"CCCCCCCCC[C@@H](O)P(=O)(O)O",2.88659003587712,null,"O=c1[nH]ccc2oc(-c3ccncc3)cc12",2.45524765701772]
[null,null,"CC1CC[C@H](O)C[C@H](C(=O)O)C1",3.1990251070927,null,"C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CC[NH2+]CC3)n2C)n1)c1ccccc1",3.77099188781772]
[null,null,"C[C@@]12CC=CC[C@H]1C=C[C@H](C1=CCCC(=O)O1)C2",4.77831002936909,null,"O=C(O)c1ccccc1O[C@H]1C[NH2+][C@H](C(=O)O)C1",3.97577347098836]
[null,null,"Cc1ccc(C(=O)c2ccccc2)cc1",1.23327909375919,null,"CCOC(=O)c1ccc2nc(N)sc2c1",1.96016828363908]
[null,null,"C/C=C(\\C)C1C=CC(=O)[C@H]2[C@H](C(=O)N[C@@H](C)c3ccccc3)c3ccccc3C[C@@H]12",4.0991446328169,null,"CCC(=O)Nc1cccc(F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1",2.77404606212052]
[null,null,"c1cc2c3c(c1)CCN3CCCC2",1.97921371450586,null,"O=C(O)CC[C@H](N[P@@](=O)(O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O)C(=O)O)C(=O)O",3.81598294467277]
[null,null,"C/C=C/C(=O)N1C[C@@H]2CCCC(=O)[C@H]2[C@@H]2c3ccccc3[C@@H](C)C[C@@](O)(C(=O)O)[C@@H]21",4.55609597136775,null,"C[C@H](CCC(=O)N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C",4.76229332433318]
[null,null,"O[C@@H](CCc1ccccc1)C[C@@H](O)CC1CCCCC1",2.75135106054704,null,"Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1",2.77334903714968]
[null,null,"Cc1ccc(C(=O)O)cc1C(N)=O",1.66843115272375,null,"[NH3+][C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO",4.97950234978022]
[null,null,"CC[C@H](C)O[C@H](c1cccc(O)c1)P(=O)(O)O",3.53184985760624,null,"Nc1nc2c(s1)Cc1cccc(OCP(=O)(O)O)c1-2",3.06273718735615]
[null,null,"NC(=O)C1CCC=C[C@H]1[C@@H](Oc1ccccc1)C(=O)O",3.60079171744993,null,"CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1",2.5793686427329]
[null,null,"C/C=C/CC[C@@H]1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@H]1O",4.27344838354425,null,"Oc1ccc(-c2cc3cc(O)ccc3o2)cc1",1.97571304965845]
[null,null,"C/C=C/C/C=C/[C@@H](CCC)C(P(=O)(O)O)P(=O)(O)O",4.19421480879238,null,"Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O",3.5975044544485]
[null,null,"C=C/C=N/CCNC(=O)C[C@H](CCC(=O)O)Cc1ccccc1",3.08112805099378,null,"CCCCC/C=C/CC(C/C=C/CCCCC)(P(=O)(O)O)P(=O)(O)O",3.30249096063129]
[null,null,"O=C(C[C@H]1CC(=O)O[C@H](Cc2ccccc2)C1)NCc1ccccc1",2.82999973849659,null,"[NH3+][C@@H](CCC(=O)N[C@@H](CSCC[SH](=O)=O)C(=O)NCC(O)O)C(O)O",4.76058486159267]
[null,null,"CC/C=C/Cc1ccc2c3c1C=CC[C@H]3C[C@H](C1C=C(C)OCO1)C(C)C2",4.83750218085949,null,"NS(=O)(=O)c1ccc(C(=O)NCc2cc(F)ccc2F)cc1",1.8100572033406]
[null,null,"C[C@@H]1OC(=O)[C@H](O[C@H]2C[C@@H](O)CO[C@@H]2CO)[C@@H](O)[C@@H]1O",4.71579936712387,null,"C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)NC(=N)S[C@@]4(COC)C[C@H]43)c2)cn1",4.66672829091576]
[null,null,"C[C@@H]1CC=C[C@@H]2[C@H]3C[C@H](O)CC[C@@H]3[C@@H](O)C[C@H]21",4.49468444844478,null,"CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1",3.05755081252279]
[null,null,"CCCCCCC(=O)OC1CCCCC1",1.85018642828513,null,"CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",3.39242227245808]
[null,null,"CC[C@@H]1CC(=O)CC[C@H]1C",3.36367315526171,null,"COC(=O)[C@H](Cc1ccccc1)O[P@](=O)(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](NC=O)C(C)C",3.91945045765106]
[null,null,"OC1CCCC[C@H]1c1cc(F)cc(Cl)c1",2.88037353742674,null,"C[C@@H](C(=O)c1ccc(O)cc1)[NH+]1CCC(Cc2ccccc2)CC1",3.53212784815352]
[null,null,"O=P(O)(O)[C@@H]1CC=C(c2ccccc2)C=C1O",3.50134870349641,null,"O=C1/C(=N/O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2",2.74940941602496]
[null,null,"CC(=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2CCCC[C@H]21",4.058894193499,null,"N=C(N):NC(=O)c1nc(Cl)c(N)nc1N",3.54787986436604]
[null,null,"N[C@H](CCC(=O)O)CC(C[C@H]1CCc2ccccc2C1)C(F)(F)F",3.62694593883572,null,"CCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCOP(=O)(O)O",3.91457071824304]
[null,null,"O=C(O)C1C[C@@H]2CCCC[C@H]2[C@H](O)C1",3.51403786980236,null,"O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12",3.68730134959724]
[null,null,"O=C(O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](OC(CO)CO)[C@@]1(O)C(=O)O",4.57519755812281,null,"CC(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1",1.93429654874947]
[null,null,"OS1(O)CCc2ccnc3c2[C@H](O1)[C@@H]1CCC[C@@H]2CNC[C@H]3[C@H]21",5.05150189463017,null,"COc1ccc(Cc2nc(O)c(O)c(C(=O)O)n2)cc1Br",2.57569301314472]
[null,null,"CN(C)/C=C1\\C=C([C@H](C=O)/C(O)=C/C(=O)Nc2cccc(F)c2)CS1(=O)=O",4.07518308965938,null,"CC(C)(C)C[C@H](C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",3.60129006632406]
[null,null,"O=P(O)(O)C(c1ccccc1O)P(=O)(O)O",2.90313796878172,null,"O=C1NCCc2ccc(Cl)cc21",2.09144699127209]
[null,null,"C[C@H](NC(=O)C[C@H](Cc1ccccc1F)C(N)=O)c1ccccc1",2.69077979961793,null,"O[C@@H]1[C@@H](O)[C@H](O[C@@H]2Cn3ccnc3[C@H](O)[C@H]2O)OC[C@H]1O",4.67870084380032]
[null,null,"Clc1cccc(Cc2ccc(-c3cccc4ccccc34)cc2)c1",1.65011926119478,null,"C[NH2+]Cc1cccc(-c2ccc(N3CC[NH+](C)CC3)c(NC(=O)[C@H]3C=NC(=O)C=C3C(F)(F)F)c2)c1",4.68125500140322]
[null,null,"C=CCCNCC[C@@H](O)CCN1C(=O)c2ccc(F)cc2[C@@H]([C@@H]2C=CC=CC2)C1=O",4.0562336587398,null,"O=C(NCC1CCN(c2ncccn2)CC1)N1CCCC1",2.16657513407981]
[null,null,"Cc1ccc(C(=O)N(O)C(=O)CCCc2ccccc2)cc1",1.97068315867559,null,"O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1cccc(CO)n1",3.69511581399558]
[null,null,"C=C/C=C\\[C@@H]1C(O)=C2[C@@H]3[C@@H](CC[C@@H]2C(O)C(=O)OC)[C@H](C)C/C=C\\C[C@H]31",5.1869444714525,null,"COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCC[NH+]1CCOCC1",3.5196583568588]
[null,null,"O=C(O)C1c2ccccc2C[C@H]2C[C@@H](N/C=C/C=C\\Nc3ccccc3)CC[C@H]12",4.01883298182358,null,"[NH3+][C@H]1CC[C@H](COC(=O)N[C@H]2CCC(=O)NC2=O)CC1",3.62285210806903]
[null,null,"CCCC[C@H](O)CC1=N[C@H](C)C(=O)NC1=O",3.87609704628396,null,"Nc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1",2.05961229036447]
[null,null,"O=C(C[C@@H](O)c1ccccc1)NC[C@H](O)C(=O)O",2.76994312875917,null,"Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl",2.64380598672692]
[null,null,"CC(=O)C1=CCCc2ccccc21",2.33623434460342,null,"C[C@H](CCC(=O)O)[N+](C)(C)C",3.37542135593453]
[null,null,"O=C1c2ccccc2CCN1Cc1cccnc1",1.893175077661,null,"COc1ccc(Nc2nc(-c3cccc(C(N)=O)c3)cn3ccnc23)cc1OC",2.32289031540445]
[null,null,"O=C(O)c1ccc2c(c1)C(C(O)c1ccccc1)=CCS2",3.05134130673614,null,"CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1",3.38932160619602]
[null,null,"C=CC/C=C/CCNC(=O)[C@H](CC/C=C/C=C/C=C/C)NC(=O)CCC(=O)NCC",3.55744633442678,null,"CNC(=O)/C=C/c1cnc2ccc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)cc2c1",3.06366209487196]
[null,null,"C/C=C\\[C@@H]1[C@H](C)[C@H]2C[C@@]3(CC)CCCC(C(=O)c4ccccc4)=C3C[C@@H]2[C@H](O)[C@H]1O",4.77553599274901,null,"COCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO",4.44043287942323]
[null,null,"Cc1ccc2cc(O)ccc2c1C",1.83322051923959,null,"CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1",4.32085614561032]
[null,null,"OS(O)(O)c1ccccc1-c1ccncc1",2.15036385996371,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O",3.87201692183469]
[null,null,"C/C=C/CC1C[C@@]2(CC)[C@H]3CC(C(=O)Nc4ccccc4)=C[C@@H]([C@H]1O)[C@@]3(C)C2(C)C",5.62320754363653,null,"CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1",2.76142379985774]
[null,null,"Oc1csc2ccc3nc4cnccc4nc3c12",2.77630628230541,null,"CCc1nn(-c2ccccc2)c2cc(N3C[C@H]4C[NH2+]C[C@H]4C3)ccc12",3.91488503169284]
[null,null,"O=C(O)C1CCC(Cl)=C[C@@H]1O",3.78718414256689,null,"O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1",3.35554079397479]
[null,null,"CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O",3.63482936086858,null,"O=c1[nH]cnc2scc(-c3ccccc3)c12",2.11540412182951]
[null,null,"OS(O)(O)c1cccc2c1=C[C@@H]1C(Cl)=CC=CC1=CC=2",4.22491749268442,null,"CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C",3.74186623790385]
[null,null,"C=C[C@@H]1C[C@@]2(CC(=O)O)[C@@H](CCC(C)(C)[C@@H]2CC(C)=O)[C@@H]2CC=CC[C@H]21",4.84146231193193,null,"CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N1CCC(C)CC1",2.7022986841781]
[null,null,"c1ccc(C(c2ccccc2)c2ccccc2)cc1",1.14398729039207,null,"O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O",2.93066270905816]
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[null,null,"CC/C=C(\\C)NC1=NCc2c(ccc([C@@H]3CC=NCC3)c2/C=C/c2ccccc2)C1",4.11715192883237,null,"C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O",5.84519769379129]
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[null,null,"O=c1oc2ccc3cc(-c4ccccc4)ccc3c2c2ccccc12",1.94764084116624,null,"CC(C)c1ccccc1O",1.6461770589832]
[null,null,"C#C/C(F)=C/CC/C=C/c1ccc2c(O)c3c(C)ccc(O)c3c(O)c2c1",3.27451857722263,null,"C/N=C1\\C=NN(C)C(=O)C1Cl",4.62001852657998]
[null,null,"CC[C@@H](Cc1ccncc1)C[C@H]1C[C@@H]2[C@H](c3c1ccc1c3CCCC1)[C@H]2C(C)C",4.27722379567879,null,"C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1",3.36933239404345]
[null,null,"CC1=CC(c2ccccc2)=CC(=C=CCCCc2ccsc2)[C@@H]1C",3.60754796282146,null,"C[C@](O)(COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",2.91926148356484]
[null,null,"C=CC1Cc2cc(CCC(=O)O)ccc2-c2ccc(C(F)(F)F)cc21",3.06107270174482,null,"C[NH+](C)CCCN1c2ccccc2CCc2ccccc21",2.86039418789749]
[null,null,"C=C/C=C\\Cc1cc(Cc2ccccc2)cc2c1ccc1ccc(OC)cc12",2.44109216004728,null,"[NH3+][C@@H](CCCCC(O)O)C(=O)O",4.01412800701702]
[null,null,"C=C/C(=C\\C)Cc1cc(-c2ccc3ncccc3c2Cc2ccccc2)ccc1C",2.59519180462148,null,"Nc1nc2nnc(CCC(=O)O)c(O)c2c(=O)[nH]1",3.06663395032472]
[null,null,"CS(=O)(=O)c1cc(-c2ccc(C3=CC=COC3)cc2)cc(-c2ccccc2Cl)c1",2.6608832718456,null,"CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C",6.76256538207403]
[null,null,"CC(C)=Cc1ccc(-c2cc(C(=O)NCC(F)(F)F)cc(-c3ccccc3)c2)cc1",2.23284710966126,null,"C[NH+]1CC[NH+](CCCOc2ccccc2Nc2nc(C=N)nc3c2ncn3C2CCCC2)CC1",4.2395744770384]
[null,null,"C=C[C@@H](C)[C@H]1C[C@@]2(C)c3ccc4c(ccc5ccccc54)c3CC[C@@H]2[C@@H](C)[C@@H]1CC",4.2787467940249,null,"Cc1cccc2c(=O)[nH]c(-c3ccccc3)c(C)c12",1.9962566358322]
[null,null,"C=CC(C)c1cc(/C=C\\C)c2cc(C(=O)NCC(F)F)c3ccc(OC)cc3c2c1",3.42099248827293,null,"CC1(C)CC(=O)c2c(nc3[nH]n(-c4ccccc4)c(=O)c3c2-c2cccs2)C1",2.84406023697035]
[null,null,"CC/C=C/C=C/C=C/C(/C=C/c1ccc(O)cc1)c1ccc(C2CCCCC2)cc1",3.35978776799321,null,"N#Cc1ccc(Cn2cncc2C[N@H+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1",3.74996249793509]
[null,null,"C(=C/c1cc(-c2ccccc2)ccc1-c1ccsc1)\\c1ccccc1",2.04670785156125,null,"CS(=O)(=O)Nc1ccc(C(=O)O)cc1",1.57676249837404]
[null,null,"O=C1Cc2c(cc(CCCC3C=CSC=C3)c3ccccc23)C(c2cccnc2)=N1",3.43424326350742,null,"CC1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1",3.01313550840408]
[null,null,"C=C/C=C/c1cc(Cc2ccccc2)cc(-c2ccccc2)n1",2.25717755577926,null,"Cc1cccc(Br)c1/C(O)=C/[C@H](O)C(=O)O",3.3020339638501]
[null,null,"C/C=C\\c1cc2cc(OC(F)(F)F)c(OCF)c(/C=C/C)c2cc1-c1ccccc1",3.072660845925,null,"O=C(Nc1ccc(Cl)cn1)[C@H]1C[N@H+](CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F",4.32463057803469]
[null,null,"C=CCCc1ccc(C2C=CC=C(O)C2=C=C2C=CC=C(c3ccccc3)C2)cc1",3.80830717358762,null,"O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F",4.33212088810788]
[null,null,"NCCCc1ccc(/C=C/C/C=C\\c2cccc(O)c2)cc1",2.32468513603291,null,"CC(C)(O)Cn1c(NC(=O)c2ccnc(-c3ccccc3)c2)nc2ccccc21",2.26055259529323]
[null,null,"COc1cc([C@H]2C=C(c3ccccc3)CCC2)cc(OCCC(C)C)c1OC",2.84541369250509,null,"Cc1cnc(Nc2cnn(C)c2C)nc1",2.45009136056215]
[null,null,"C=C(/C=C/C(/N=C/c1ccc(OC)c(C)c1CC)=N\\Cc1ccccc1)C(=O)NC",3.3532564503206,null,"OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1",3.91448795792028]
[null,null,"C=CC/C=C/[C@H]1C2=CC(c3cccc(C)c3)=CC3N=c4cccnc4=CC(=C23)[C@@H]1C",4.74297407378115,null,"CCC[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C",2.58929662142145]
[null,null,"C=C/C=C/c1cccc2c1nc1c3c(c4c5c(ccc2c51)[C@@H](C)CCC4)CC=CC=3",3.91748409666454,null,"Cn1cc(/C=C2\\Oc3cc(O)cc(O)c3C2=O)c2c(N3CC[NH+](C)CC3)ccnc21",3.8077750282133]
[null,null,"Cc1ncccc1Cc1cc([C@@H](C)CCC2CCCOC2)ccc1-c1ccccc1",3.18299174906331,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O",4.25086670312261]
[null,null,"COc1cc([C@H]2CCC(C)[C@@H](c3ccccc3)C2)cc(C)c1OC",3.06981767886041,null,"CO[C@@H]([C@@H]1O[C@@H](C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO",4.72219492532844]
[null,null,"COc1ccc(-c2ccc(OC)c(OC)c2)cc1C[C@@H]1CC=NC1",2.93556731303646,null,"CNc1cc(=O)n(C)nc1-c1ccccc1",2.11598232150217]
[null,null,"COc1cccc(C2c3ccccc3[C@@H]3CCC(C)(C)C[C@H]23)c1",3.1940899707566,null,"NS(=O)(=O)NCC1=CS(=O)(=O)c2ccccc21",3.10739434103788]
[null,null,"C/C=C/C=C\\CC[C@H]1N=Cc2c(-c3ccccc3)cc3c(=O)oc(/C=C/C)cc1c2-3",4.03464766068672,null,"O=C(O)C[C@@H](Cc1cccc2ccccc12)N1C(=O)c2ccc(C(=O)O)cc2C1=O",2.77205787288832]
[null,null,"CCCCCCCCCCCCc1cccc2c1CCC(C)(C)[C@H]2c1ccccc1",2.84131768721192,null,"CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O",3.23502869366056]
[null,null,"C/C=C(\\CC)c1cccc(-c2ccc(C(C)/C=C/c3cccnc3)cc2CCC)c1",3.22042128970406,null,"O=S(=O)(O)O[C@@H]([C@H](O)C[S@@H]1C[C@@H](O)[C@H](O)[C@H]1CO)[C@@H](O)CO",5.66957346063309]
[null,null,"COC(COc1ccc(C)cc1NC1=CC(C(C)C)=CC1)c1ccccc1",3.26267718460553,null,"CN1CC(C(=O)NCCCNC(=O)c2ccc(F)cc2)CCC1=O",2.48786515160283]
[null,null,"CCCC(=O)Nc1ccc(-c2cc(C(F)(F)F)c(/C=C/Cc3cccnc3)s2)cc1",2.7113029920142,null,"NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1",2.28843357156254]
[null,null,"COc1ccc2c(-c3ccccc3)nc(-c3ccc(Cl)c(C)c3)cc2c1",1.97121287407904,null,"Cc1cccc(-c2cccc(C(=O)O)c2)c1",1.44729309073294]
[null,null,"C=C/C=C/c1cc(Cl)cc2nncc(Nc3ccccc3)c12",2.78312479949444,null,"Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O",2.83984737644723]
[null,null,"C/C=C/c1ccc(-c2cc(C(=O)NCCF)c3c(c2)-c2ccccc2N(C)C3)cc1",2.6620899540262,null,"O=C(C[C@@H](C=C1C=CC=C1)c1ncno1)NO",4.28183998243024]
[null,null,"C=C/C=C/[C@@H]1Cc2c(cc(CC)c3ccccc23)[C@@H]2C=C(c3ccccc3)CC[C@H]12",3.97912055919229,null,"OC[C@H]1[NH2+]C[C@@H](O)[C@H]1O",5.86990914906427]
[null,null,"Cc1c2c(cc3c(-c4ccccn4)cc(Cl)cc13)[C@@H](c1ccccc1)CC=C2",3.11038922721429,null,"Nc1ccccc1C(=O)O",1.53131039231653]
[null,null,"C/C=C\\C/C=C\\Cc1ccccc1/C=C/C=C(/Cc1ccccc1)c1ccccc1",2.69857066195167,null,"FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1",2.13073874180214]
[null,null,"Cc1cccc(-c2cc(Cc3ccc(F)cc3)cc(Oc3ccccc3)c2)c1",1.86607489925928,null,"CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1",2.81143466629146]
[null,null,"C=C/C=C/C=C/C(C)/C=C/c1cc(OCCCCNCC)c2c(c1)[C@H](O)COC2=O",4.08599649402424,null,"Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1",2.82768341970023]
[null,null,"Cc1ccc2ccc([C@H](C)c3ccccc3)cc2c1O",2.39393789465087,null,"NS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1",1.78126519896718]
[null,null,"C/C=C\\CCC1C=C(c2ccc(C)c(C)c2)CN(Cc2ccncc2)C1=O",3.36004981197815,null,"N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)nc1O",2.35951444753004]
[null,null,"C=CC(/C=C/C=C\\C)=C\\C=C/Cc1cc(CCCCCC)cc(-c2ccccc2)c1",3.02201302478063,null,"CC(=O)Nc1c(Cl)cc(CNC(=N):NC(=O)Cn2ccc3ccccc32)cc1Cl",2.95751107536737]
[null,null,"Cc1ccc(/C(=C\\C=C/C=C/C=C\\Cc2ccncc2)c2ccccc2)cc1",2.57101662714644,null,"Cc1noc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12",2.74534773611671]
[null,null,"CCCc1c2c3c(nc(-c4ccccc4)cc3c3cc(C(F)(F)F)ccc13)N=CC2",2.92608136726413,null,"COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1",2.10518759026323]
[null,null,"CCCNC(=O)c1cccc(CC(C)C)c1",1.60312120262106,null,"O=C(Nc1ccncn1)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1",2.66107088588504]
[null,null,"COc1cc(C)cc(Oc2ccc(C3=CS[C@@H](C)O3)cc2)c1",3.09851214239182,null,"NS(=O)(=O)c1ccccc1Cl",1.68630643709298]
[null,null,"COc1ccc(-c2cc(Cc3ccccc3)cc(-c3ccccc3)c2)cc1",1.70519019260725,null,"N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[N@@H+]32)cc1",4.74136124482866]
[null,null,"C=C/C=C/C=C/c1cc(/C=C/CC)c2c(c1)[C@@](C)([C@H]1CCC=C(F)C1)C[C@@H](OC)C2",4.70994478996152,null,"C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(OCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1",4.02620472089332]
[null,null,"COc1cc(C/C=N/c2ccccc2)ccc1OC=O",2.45361499963546,null,"Cc1ccc(C(=O)NO)cc1NCc1ccccc1",1.69705150762708]
[null,null,"CC/C=C/C(C)c1cc(CCC)c(-c2cccc(Cl)c2)c2ccc(CCO)cc12",3.17635317067698,null,"Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])ncc2C(N)=O)c1",3.5406178272186]
[null,null,"C=C/C=C/c1cc2c(C)c(C)c(CCCCC=N)cc2cc1/C=C/CCC",3.30761523309308,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=CC3[N+](=O)[O-]",6.08003270039516]
[null,null,"C/C=C(\\C)c1ccc(-c2cn(C[C@@H](C)c3ccccc3)c(=O)c3ccccc23)cc1",2.76135366895271,null,"O=C(O)c1ccc(O)cc1",1.38052577693192]
[null,null,"C/C=C\\Cc1cc2c3c(ccc(O)c3c1)CC1=CCC=CC[C@H]1C2",3.78789807271157,null,"C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(=N)N1",4.2609643681887]
[null,null,"C1=CC/C(=C2/C(c3ccccc3)=C(Cc3ccccc3)c3ccccc32)CC1",2.58513666554178,null,"CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C1CCCCC1",3.47361241049383]
[null,null,"COc1ccc(C/C=C/c2cccc3cc(-c4cccc(C(C)C)c4)ccc23)cc1",2.17489737491325,null,"COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1",4.96936090401079]
[null,null,"Cc1ccc(NC2=NC(=O)C(C(F)(F)F)C=C2c2ccccc2)cc1",3.13297804335973,null,"CC(=O)n1cc(N(C(=O)c2cccc(C(F)(F)F)c2)c2cc(O)ccc2C)c2ccccc21",2.71753301496701]
[null,null,"COc1ccc(Cc2ccc(C(F)(F)F)cc2OC)c(OC)c1",1.97719471802877,null,"CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1",3.29953975912879]
[null,null,"CCCOc1cccc(CC[C@H]2CCCC[C@@H]2c2ccc(-c3ccccc3)cc2)c1",2.74780683313654,null,"CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C",2.87610286394377]
[null,null,"C=CCCOc1cc([C@H](C)/C=C/c2ccccc2)cc(CCC(CC)CC)c1CC",3.29805656067112,null,"CC(C)C[C@H](N[P@@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC[NH3+]",3.76107127010475]
[null,null,"CC[C@]1(C)c2c(ccc3c(Nc4ccccc4O)ncnc23)[C@@H]2CCC[C@]2(C)[C@H]1C",4.09335847313104,null,"COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O",2.73703717375048]
[null,null,"Cc1cc(C)c2nc3c(C)cnc(-c4ccncn4)c3nc2c1",2.73424746528152,null,"O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O",3.06828333198833]
[null,null,"COc1ccc(/C=C/c2ccccc2C2C=CC(C)CC2)cc1OC",3.18290951194232,null,"Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl",3.12952117605574]
[null,null,"COc1ccc2c(Cc3cccnc3)nc3c4ccccc4c(C(C)C)cc3c2c1",2.40702257385224,null,"CCn1c(=O)c2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O",2.98621665293945]
[null,null,"FC(F)(F)C1=CC2=C(C=CC1)[C@H](Cc1ccccc1)C=C2",3.62508438365922,null,"Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@@H+]5CC[C@@H](O)C5)cc3)CC4)cc12",4.37058999000837]
[null,null,"C[C@H]1c2cc3c(c4ccc5c(c24)[C@@H]2[C@H]1[C@]21C=CCCC1[C@H]1CCC=C[C@H]51)CCCC3",5.47942564225832,null,"CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1",4.04707035066588]
[null,null,"C=C/C=C/CCc1ccc(C(C)Cc2ccccc2)c(OC)c1",2.73980228445263,null,"OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21",2.82974366181239]
[null,null,"COc1ccc(-c2ccccc2)c(Nc2cccnc2)c1",1.78112947651157,null,"CCn1c(O)cc(=O)n(CC)c1=S",2.87325422964683]
[null,null,"C/C=C(\\C)c1cncc(Nc2cc(OC(F)(F)F)ccc2-c2ccc(OC)cc2)c1",2.53489436240852,null,"CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.40273945710357]
[null,null,"CC#C[C@@H]1CC2/C=C\\C(=C/c3cc(OC)ccc3O)C3=CC=C(C)[C@H](C)[C@@H]3CC2C1",4.87843386358613,null,"Cc1cc(C)nc(N)n1",2.06089916107171]
[null,null,"Fc1cccc(Nc2ccc(Oc3ccccc3)cc2)c1Cl",1.74128609757137,null,"CC(=O)Nc1sccc1C(=O)O",2.05122136910014]
[null,null,"Cc1cccc(-c2ccc(C(=O)N[C@H]3C=NCCC3)cc2-c2cccc(C)c2)c1",2.97243172870432,null,"COc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1",1.99862239002279]
[null,null,"Cc1ccc2nccc(/N=C/C3=CC/C(=C\\N)CC3)c2c1",3.36622369609421,null,"Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C",3.16840357373831]
[null,null,"C[C@H]1CCC(/C=C/C=C/c2ccccc2)c2ccc(CCCCCCN)cc21",3.41158838140396,null,"CCNC(=O)Nc1cc(-n2cc(Br)cn2)c(C(=O)Nc2cccnc2)cn1",2.58497970809176]
[null,null,"C=C/C=C\\C=C/Cc1ccc2ccc(C)cc2c1-c1ccccc1",2.50715060618782,null,"CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Cc3ccccc3)CC[NH2+]2)c1",4.33876269883351]
[null,null,"CCC1=CC=C2C(=c3c(nc4cccc5c6c(nc3c45)CC=CC=6OC)=CN2C)C1",4.14367562425012,null,"C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O",3.36160610012608]
[null,null,"C=CCc1ccnc(-c2ccc3c(c2)CCC(C)(C)C3c2ccccc2)c1",3.00809648837868,null,"CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C1O",3.98146410502944]
[null,null,"Cc1ccc(Cc2ccccc2)c(Nc2cccc3c2Oc2cc(Cl)ccc2O3)c1",2.42473277399693,null,"CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2",3.40032724026545]
[null,null,"C/C=C(\\C)C/C=C/Cc1ccc2c(ccc3cc(OC)ccc32)c1C",2.70117409641499,null,"O=C(O)CCCC(=O)Nc1ccc(C(=O)O)c(C(=O)O)c1",1.82737411493766]
[null,null,"C=C/C=C\\[C@H]1CC[C@H]2[C@@H]1c1ccc(CC=C3C=CCC=C3)c(O)c1C[C@]2(C)/C=C/C",5.18459707988681,null,"COC(=O)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12",4.62458593557288]
[null,null,"C[C@@]12C=CCC[C@@H]1c1cc(C(F)(F)F)ccc1[C@H](c1ccccc1)C2",3.64735315266324,null,"O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc13)C(=O)O)C2=O",2.60912696679956]
[null,null,"CC1=CC2=C[C@H]3C(=C(O)C2=CC=C1)CCCC31C[C@@H](C)[C@H](C)C1",5.14484188514019,null,"COC(=O)[C@@H]1C[C@@H](OS(N)(=O)=O)CN1S(=O)(=O)[C@@H]1O/C(=C\\OC(C)=O)[C@@H](O)[C@@H](O)[C@H]1O",5.03492834020333]
[null,null,"CC(=O)c1cccc(-c2ccc(-c3ccccc3)cc2)c1",1.45574046784705,null,"O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1",4.07471917870514]
[null,null,"C1=CC=C2c3cc(C/C=C/c4ccccc4)c(-c4ccccc4)cc3C=CC2C=C1",3.43905094981139,null,"C[NH+]1CCN(C2=NC(=O)C3CCCC=C3N2)CC1",4.91790962117162]
[null,null,"C=CC/C=C/Cc1cc(C(CC)C/C=C/Cc2cc(SC)ccn2)ccc1CCC",3.68646833800459,null,"C[NH2+]Cc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1",3.57836861720371]
[null,null,"C=C(C)c1cc(O)c2c(c1)C(=C=C1C=CC=CC1OC)C=C(c1ccc(C)cc1)C2",4.06432389098786,null,"O=CN(O)CCNC(=O)c1cccc(Cl)c1Cl",2.41601072899774]
[null,null,"CCCCCc1cc(CCCC)cc(-c2ccc(Oc3ccccc3)cc2)c1",1.90179291051632,null,"Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccccc1[N+](=O)[O-]",2.39527487732999]
[null,null,"CCCCCCCOc1cccc(Cc2ccc(C)cc2)c1CC(C)C",2.03633635017052,null,"CCNc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/CNC(=O)c2cc(-c3ccc(F)cc3)cc(O)c2O)[C@@H](O)[C@H]1O",4.13005527183283]
[null,null,"Oc1cccc(/C=C/c2ccc3c(c2)CCCC3)c1",2.03575251495309,null,"CCCCCCCCC(=O)O",1.50802956706646]
[null,null,"C=Cc1cccc2c1CN/C(c1cccc(OCC)c1)=C(/c1ccccc1F)CC2",2.67646713618646,null,"O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2",3.08808876286656]
[null,null,"C/C=C\\Cc1ccc2ccc3ccc(C)cc3c2c1",2.13855971275528,null,"O=C(NO)N[C@H](Cc1ccccc1)C(=O)O",2.299186860953]
[null,null,"CC[C@H]1C[C@]2(C)CCCC[C@@]2(C)c2ccc(C(C)/C=C/c3ccccc3)cc21",4.07234735835868,null,"NS(=O)(=O)c1nnc(N(Cc2cn(-c3ccccc3)nn2)Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1",4.46041858422887]
[null,null,"C=C/C=C/C(O)c1cc(-c2ccc(C=C)cc2)cc(-c2ccc(OC)c(CC)c2)c1",3.14785999958515,null,"O=c1[nH]cnc2c(-n3cc(C4CC[NH2+]CC4)cn3)nccc12",3.90196146369563]
[null,null,"CC(C)(C)CNC(=O)c1cc(-c2ccccc2)c2cc(N)ccc2c1",2.08485585156125,null,"COc1nnc(-c2ccc(Cl)cc2)c(C)c1C",2.12585676187329]
[null,null,"C=CC/C=C/C[C@@H](CC(N)=O)C1=c2c(nc3c4c2=CC(OC)=CN4C[C@H]3CN)CS1",5.11036916370749,null,"S=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1",3.45575293496448]
[null,null,"O=C(O)c1cc(-c2cncnc2)cc2ccc3ccccc3c12",2.20872048479932,null,"CC(C)C[C@H]([NH3+])P(=O)(O)O",4.3570416683641]
[null,null,"O=C(N[C@H](C(=O)O)c1ccccc1)c1ccc2cc(O)c3ncccc3c2c1",2.63154426942817,null,"O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F",3.8207977398483]
[null,null,"CC(C)Nc1c(-c2ccccc2)cc2cc3c(N)nccc3cc2c1O",2.50396961420378,null,"O=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1",2.61773230752699]
[null,null,"C/C=C(/C=C/C(c1ccc(/C(C)=N\\C)cc1)c1cncc(-c2ccccc2)c1)CC",3.39551234516023,null,"CN(C)C(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1",3.8632124482541]
[null,null,"COc1cccc2c(-c3cccc(O)c3)cc(C3C=CC4=C(CC=CC=C4)C3)cc12",3.48973549526594,null,"CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccccc1",3.17428483576999]
[null,null,"C=CCCCC1=NN=C(c2c(OC)cc3ccccc3c2/C=C/c2ccccc2)C1",2.93139029147944,null,"O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O",2.20355073992893]
[null,null,"O=C(O)Cc1cc(Cc2cc3c4c(cccc4c2O)C(=O)c2ccccc2-3)ccn1",2.49329084848058,null,"Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1N",2.37874243631412]
[null,null,"Nc1nccc2cc(-c3ccc[nH]c3=O)cc(OCC[C@@H]3C=CCCC3)c12",3.37608667637958,null,"COC(=O)N[C@H](C(=O)N[N@H+](CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C",4.77535508206089]
[null,null,"O=[S@]1C=CC(Cc2cccc(-c3cccnc3)c2)=CC1",3.50747597191705,null,"COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12",3.92766902071953]
[null,null,"CC(=O)c1cc(-c2ccncc2)ccc1OCC1CCCCC1",2.04314321729071,null,"C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(=N)N1",4.07294286124028]
[null,null,"COc1ccc(-c2cc(/C=C/C=C\\N=C(C)C)cc(NCc3ccccc3)c2)cc1",2.64669949692917,null,"OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O",5.61338267651845]
[null,null,"CC(=O)c1cccc(C/C=C/C(C2=CCCCC2)c2ccc(C)cc2)c1",3.10761563730609,null,"N=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F",4.05301018187325]
[null,null,"CC(C)CNC(=O)Cc1cc2cc(O)c3cc(-c4ccccc4)ccc3c2cn1",2.34650217824041,null,"NS(=O)(=O)OC1CCN(S(=O)(=O)[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1",4.30603408635819]
[null,null,"CC/C=C/Oc1c(N)ccc2c1ccc1c(-c3ccc(OC(C)C)nc3)cccc12",2.75725650143228,null,"N=C(N):NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N",3.17427276576986]
[null,null,"CCOc1ccc(C2=CC(=O)N=CC2)cc1",2.65522038170284,null,"COc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O",2.46538715491013]
[null,null,"COc1cc2c(c3c1=C(O)C=NC3)C=CC1=C(C=2)CC=NC1=O",4.2849663464004,null,"Oc1c2ccccc2cc2ccccc12",1.63691109083188]
[null,null,"CNc1cc(C(=O)C2=CCC(=O)N=C2)cc(C(C)C)c1",3.05953901217465,null,"O=c1[nH]c(-c2ccc(N3CCOCC3)cc2)nc2ccccc12",2.04554927523627]
[null,null,"CCCCc1cc(C2=CCOCC2)cc2c1cc(CO)c1cc3cnccc3cc12",2.94100550126965,null,"Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccccc21",2.05963118000682]
[null,null,"C/C=C/C(=O)NCC(C/C=C/c1ccc(O)cn1)CCN1CCN2CCC=NC2C1",4.3354615525357,null,"COC(=O)Nc1ccc(NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1",3.37468990893258]
[null,null,"CCc1c(N)c(C)c2ccc3c(C)c(C/C=C/c4ccncc4)cc4ccc1c2c43",2.93901625098506,null,"COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1",2.08055181462888]
[null,null,"O=c1[nH]ccc2c(-c3cccc(Oc4ccccc4)c3)cccc12",1.90694006292826,null,"Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1",2.63646374758837]
[null,null,"Cc1nc(=O)c2c([C@H](C)O)cc3c(c2[nH]1)CC=C1C(=NCS1(=O)=O)C3",4.40663992582509,null,"O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2C[NH2+]C[C@@H]1[NH2+]2)N(Cc1cccc(Cl)c1Cl)C1CC1",5.15786362655282]
[null,null,"Nc1cccc2c1ccc1c3c(ccc12)C=CCCC3",2.42349180582168,null,"O=C(NC1(c2ccc(F)cc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1",2.80674121801171]
[null,null,"CC1=NC2=c3c(O)ccc(/C=C/C(=O)O)c3=CC3=CC(c4ccccc4)=CC(=C1)C32",4.02909624498134,null,"COC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(C[NH+]4CCCCC4)cc32)CC1",3.30754392704272]
[null,null,"CNC(=O)c1c(O)ccc2cc3cc(-c4ccc(C)c5ccccc45)ccc3cc12",2.304981546155,null,"O=C(Nc1ccc(Cl)cc1)[C@H]1C[N@H+](CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F",4.14524520744422]
[null,null,"CCCNc1c(C=N)c2ccc(C(=O)/N=C/c3ccccc3)cc2c2ccccc12",2.74029790541723,null,"CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C",4.15763354071071]
[null,null,"C=C(/C=C\\C)CCCC[C@H]1C=c2cc3c(cc2C(CN)=C1C=O)=C(C)C=NN=C3N",4.77091336739381,null,"CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)C1=O",3.79364952944125]
[null,null,"CC/C=C/C=C/C=C/c1cc2ccnc(N)c2cc1CCc1ccc(CC)c(C)c1",2.95281088425876,null,"O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1",2.55700323381248]
[null,null,"O=C[C@@H]1c2ccc3occc(c2-3)CC[C@@H]2CCC(c3ccccc3)=CC21",3.88028538155212,null,"CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1",2.26600100713517]
[null,null,"NC1=NC(c2cc3cnccc3c3ccsc23)C=CN1",3.82683399016998,null,"Cc1ccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)cc1",2.38937738835915]
[null,null,"CCc1cc2ccccc2c2ccc(C(c3ccncc3)c3cccc(O)c3)cc12",2.79963689386734,null,"CC(=O)c1cc(-c2ccccn2)c2ccccn12",2.37798554433511]
[null,null,"Oc1cccc(C2=CCC=C(CN3C=CC=CC3)C=C2)c1",3.3576145881741,null,"CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CO)C(F)(F)F)cc1",3.85325355193303]
[null,null,"Cc1c(-c2ccccc2)ccc2ncccc12",1.6474284279944,null,"Cn1c2c(c3ccc(Cl)cc31)[C@@H](C#N)C1(CC[NH2+]CC1)NC2=O",4.86850993848118]
[null,null,"COc1cc(C)cc(-c2ccccc2)c1",1.40853920109371,null,"O=C(CCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1",2.74220995331128]
[null,null,"c1ccc(CCCCCOc2cc(-c3ccncc3)cc3cnccc23)cc1",2.1157124897176,null,"COc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cnc(C)n3C)cc2c(Cl)c1C[NH+]1CCC(C(F)(F)F)CC1",4.54370962934431]
[null,null,"C=C(C)NC(=O)N/C(=C/C)c1ccc2cc(C(=O)NCCCCCCC)ccc2c1",2.69989436240852,null,"OCc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12",2.35120196382736]
[null,null,"C/C(=C\\N)c1cc2c3c(nccc3c1O)S(=O)(=O)c1ccccc1-2",3.27330559388668,null,"[NH3+][C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1",2.92075631450137]
[null,null,"C=C/C=C(\\CC)O/C(N)=C/CC1=CC(CCCCCCC)C=NC2=C1C=CC2=O",4.51174547836928,null,"Cc1cc([C@@]2(c3cccc(-c4cncc(Cl)c4)c3)COC(=N)N2)ccc1OC(F)F",3.53567285026388]
[null,null,"C/C=C/c1cccc2c1-c1ccc(O)cc1CC2",2.45243524847712,null,"CC(C)[C@H](Nc1nc(Nc2cccc(C[NH3+])c2)c2ccccc2n1)C(=O)O",3.12099421494361]
[null,null,"CCCC[C@@H](OC(/C=C/C1=CC=C2C=NC(=N)N3C=CC=C1[C@H]23)=N/C)C(C)=C(C)C",5.20527818762475,null,"Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCC[NH3+])[C@@H](O)[C@H]1O",5.3246713621259]
[null,null,"Cc1cc(O)cc(-c2ccccc2)c1",1.57002943184598,null,"COc1ccc(S(=O)(=O)N2CCCCCCC2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12",2.31888053730802]
[null,null,"NC(=O)/C=C/Cc1cc2c(c(O)c1C(=O)O)[C@@H]1CCCC[C@@H]1CC2",3.7149777330278,null,"CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21",2.65240849626916]
[null,null,"CCOc1ccc(C/C=C/c2ccccc2)c(C)c1O",2.18880567393394,null,"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC",3.17800687174532]
[null,null,"CC/C=C/CCC/C(O)=C/[C@H](C/C=C/Cc1cccnc1)CCCc1ccccc1",3.37607273302817,null,"CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)CO)cc1",3.04847215666615]
[null,null,"CCc1ccc(C[C@H](N)/C=C/c2ccccc2)cc1",2.41679816829003,null,"CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C",3.35856803633922]
[null,null,"C/C=C/C/C=C/C=C(\\C=C\\c1ccc(C(C)C2=CC=CC2)cc1)c1cccc(O)c1",3.72220522036842,null,"COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1",2.54469097316516]
[null,null,"c1ccc(-c2ccccc2)cc1",1,null,"Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",1.9791286625243]
[null,null,"C/C=N/C(=O)/C=C/c1cc(O)ccc1/C=C/c1cc(O)ccc1-c1ccnc(C)c1",3.10746425898253,null,"CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@H+](C)C[C@H]1F",4.80021155307407]
[null,null,"CCc1cncc2ccc(C/C=C/c3ccc(C(=O)O)cc3)cc12",2.32171374044486,null,"CC(C)NC(=O)[C@H]1CC[C@@H](n2c(NC(=O)c3ccc(F)cc3)nc3ccc(C[NH+]4CCC(C(C)(C)O)CC4)cc32)CC1",3.53682828950355]
[null,null,"C/C=C(/C)c1ccc(C[C@@H](Cc2ccccc2)C[C@@H](C)CCC)c(CCC(N)=O)c1",3.31727269311926,null,"CC1=CC(=O)NS(=O)(=O)O1",3.77419066845066]
[null,null,"CCN1CC(c2ccc(O)c(CCN3CCSC3)c2)=CCC1=O",3.10800760514166,null,"CC[C@H](C)[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(C)=O",3.64676722121988]
[null,null,"C=CCCCCc1cc(/C(=C/CCC)c2ccccc2)cc2c(O)c(O)ccc12",2.61265027833308,null,"CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O",2.21418518240311]
[null,null,"CNc1nccc2cc3cc([C@@H]4CN=Cc5c4ccc4ccccc54)ccc3cc12",3.33822982621588,null,"C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)=C1O",4.29656066829002]
[null,null,"C/C=C(\\C)c1ccc(Cc2cc(OCC)c3nccc(C(=N)N)c3c2)cc1CCC",2.8409553514195,null,"Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1",2.35884553366046]
[null,null,"c1cc(-c2ccc3ncncc3c2)ncn1",2.21706962919448,null,"CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O",3.50305429860405]
[null,null,"Oc1cccc2ccccc12",1.42684697091261,null,"Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1",2.07371826953032]
[null,null,"CC/N=C/CCCCCc1cccc(C(=O)O)c1",2.32084348029055,null,"Cc1nc(N)c2c(-c3ccc4c(ccn4C(=O)Cc4cc(F)cc(C(F)(F)F)c4)c3)cn(C)c2n1",2.95050074002961]
[null,null,"C=CC[C@@H](C)OC1=NCC[C@@H](c2cc(=O)n3c4c(nc5cccc2c53)N=CCC=4)C1",4.68451513343756,null,"C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)cc2)C1=O",3.33198324002195]
[null,null,"CNC(=O)Nc1cccc(C(/C=C/Cc2cc(C)c(C)c(C)c2)c2ccncc2)c1",3.19474959234533,null,"Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2C(=O)N(C)C)c1",3.18389321152529]
[null,null,"CC(N)C1=C(O)C=C2C=c3cc(O)ccc3=C3C=CC=C1C23",4.61854162054549,null,"CC(C)Nc1cc(N[C@H]2CC[C@H]([NH3+])CC2)nc2c(C#N)cnn12",3.45949977297383]
[null,null,"Oc1ccc(Cc2ccccc2)cc1",1.33545844685536,null,"Cc1cc(Cn2c(N3CC[NH2+]CC3)nc3ccc(Cl)cc32)cc(C)c1F",3.30099352272769]
[null,null,"O=c1[nH]ccc2c(/C=C/C3C=C[C@@H](c4ccccc4)CC3)cccc12",3.49422203792985,null,"c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1",1.5702758047392]
[null,null,"N=CC1=COc2cc3ccccc3c3ccc(OCCCCN)c1c23",3.00926093059181,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",4.79298355892884]
[null,null,"COC1=NC(=O)c2ccc3cc4c(cc3c2C1)CCNC4=O",3.07774973081313,null,"COc1cccc(N2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1",3.13790241033647]
[null,null,"CC/C=C\\C[C@]1(C2=CC=C(C)C2)CC[C@@](C)(c2ccc(CC)nc2)CC1",3.52247585121002,null,"CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl",2.42706128831309]
[null,null,"C=C/C=C\\C[C@@H]1CC=C(c2cc3cc4c(cc3cc2O)=C(C)C=NN(CC)C=4)CC1",4.49212450973983,null,"COc1ccc(C)cc1S(=O)(=O)NCC1(c2ccccc2)CCN(C(=O)NCc2ccc(C)cc2)CC1",2.44118859297134]
[null,null,"C/C=C(/C=N/C(=O)c1ccc(/C(C=N)=C/CC/C=C/c2ccccc2)cc1C)CC",3.36327439472914,null,"O=C(O)C(=O)/C=C(\\O)c1cccc(Br)c1",2.31056581111161]
[null,null,"N=CC(/C=C/CCN)/C(=C\\Cc1ccccc1)Cc1ccncc1",3.60988994084344,null,"Cn1c(=O)c2c(nc(N3CC[NH2+]CC3)n2Cc2ccccc2)n(C)c1=O",3.1328544374886]
[null,null,"CN(CC(N)=O)c1cc(Cc2cccc(/N=C/C(=O)c3ccccc3)c2)ccn1",2.61922803551566,null,"Cc1cc(=O)oc2c(C[NH2+][C@@H](CC(C)C)C(=O)O)c(O)ccc12",3.81934433272693]
[null,null,"CCCNc1cccc(-c2ccc3c(c2)C2=CC=NC(=O)[C@H]2C[C@H]3N)c1",3.6635912267678,null,"CC(=O)Nc1cccc(N(C(=O)c2ccc(Cl)cc2)[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c1",2.9001923685828]
[null,null,"Oc1cc2ccc(N/C=C/c3ccccc3)cc2c2ccc3cccnc3c12",2.44228076060334,null,"C[C@@H](C(=O)O)c1nnc2nc(N)[nH]c(=O)c2c1O",3.65023099691127]
[null,null,"Oc1ccc2ccccc2c1",1.42627149014338,null,"Nc1cccc(-c2ccc(S(N)(=O)=O)cc2)c1",1.69878834943466]
[null,null,"C/C=C(\\C)c1cc(-c2cc3ccnc4c(NC)cc5cccc2c5c34)cc(OC)n1",3.00958494508166,null,"O=C(c1ccc(C(=O)N2CCC(CC[NH+]3CCCC3)CC2)c(Nc2ccc(OC[NH+]3CCCC3)cc2)c1)N1CCC(CC[NH+]2CCCC2)CC1",4.6466805135066]
[null,null,"CCCCCCc1cc(C(C=N)/C=C/C(C)C)cc2ccccc12",3.2554164178958,null,"CC(=O)N(Cc1ccc(-c2ccc(C(=O)O)o2)cc1)Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1",2.68478761153744]
[null,null,"C/C=C\\CCc1ccc2cc(C(C)=O)ccc2c1-c1ccc(C2=CCC=CC2)cc1",2.82591965608036,null,"CN1C(=N)N[C@](C)(CCc2ccccc2)CC1=O",3.34805080460358]
[null,null,"CNC(=O)c1nccc2ccc(Cc3cccc(N)c3C)cc12",2.30003137060696,null,"O=C1N=C(N2CC[NH+](Cc3ccncc3)CC2)NC2=CCCC[C@@H]12",4.58214042528857]
[null,null,"C=C/C(=C\\C=C(\\Cc1cccc2c(N)nccc12)NO)c1cscn1",3.44595315925356,null,"Nc1cccc2c1C(=O)N([C@H]1CC(=O)NC1=O)C2=O",2.92880497302375]
[null,null,"C/C=C/c1ncccc1C/C=C(\\C)c1ccccc1",2.56359132114689,null,"OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O",4.25362115994561]
[null,null,"CC[C@H]1Cc2c(ccc3c2ccc2c(O)c4ccnc(N)c4cc23)C(C)[C@@]1(C)O",3.97107619156506,null,"CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O",2.28312202149454]
[null,null,"CC[C@H](C)C1=CC(c2c(O)cc3c4c2ccc2cccc(c24)n2cncc32)=NC1=O",3.71228980490978,null,"Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)c1",2.39967430311026]
[null,null,"C=C1C=CC(c2cc(O)cc(C(=O)Nc3ccccc3)c2)O[C@H](C)C1N",3.75578968820438,null,"CCCC(CCC)COc1cccc([C@H](O)CC[NH3+])c1",3.27439633883826]
[null,null,"Cc1ccc(/C=C/c2cccnc2)c(C(=O)NCC(C)C)c1",2.17102137207509,null,"COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2c2ccc(C(C)(C)C)cc2)cc1",2.9399228919732]
[null,null,"Oc1ccc2ccc3c(O)cccc3c2c1",1.85645683655234,null,"CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1",2.84803310495146]
[null,null,"C/C=C(\\C)c1ccc(N)c2c(C)c3cc(OC)c(O)c(C4=CC=NC=CC4)c3cc12",3.54540809867225,null,"CCOc1ccccc1-c1nc(-c2ccncc2)no1",1.95026546944619]
[null,null,"COc1ccc(/C=C/C(=O)Nc2ccccc2)c2ccnc(N)c12",2.15771307154854,null,"O=C(O)c1ccccc1[S@@H](O)Cc1ccccc1",3.24906872315561]
[null,null,"CNc1cc2c3c4c(cccc14)C(O)C1C=C(CO)C[C@H](C(c4ccccc4)=C2)[C@@H]31",4.32840544457745,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)/C(=C(\\C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O",4.77735801622783]
[null,null,"Nc1cccc(C(=C=Cc2ccccc2)c2ccncc2)c1",2.56080170038202,null,"NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F",2.65579967945887]
[null,null,"C/C=C/C=C\\C/C=C(\\C)c1cc([C@@H](C=O)c2cccc(-c3ccccc3)c2)ccn1",3.53073201081935,null,"C=CCNc1nc(N)c(C(=O)c2ccccc2)s1",2.29958284680639]
[null,null,"CCNC(=O)c1ccc(-c2cc(C)cc3c(Oc4ccccc4C)nccc23)cc1",2.1590044441872,null,"Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl",2.77364272058198]
[null,null,"NCCCCOc1ccccc1",1.41368090206717,null,"O=C(O)C(=O)O",1.6865471163335]
[null,null,"c1ccc(-c2cccc3ncccc23)cc1",1.44387443688679,null,"CC1=C[C@@H](C)[C@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@H]1[C@H]2C",4.74945435694125]
[null,null,"Cc1ccccc1Cc1ccccc1",1.27605844685536,null,"CNC(=O)NC1CCCCC1",1.85968122959747]
[null,null,"N#Cc1cc(-c2cccc(-c3ccccc3)c2)cc2c(O)c3nc(N)ccc3cc12",2.47418756058964,null,"Cc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12",2.11626005327755]
[null,null,"CC(=O)Cc1ccc(CCCCC2CCCCC2)cc1",1.87108104738082,null,"CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1",3.20015863419353]
[null,null,"Nc1ccc2cc3c(O)cc4ccccc4c3cc2c1",2.08574895189011,null,"O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl",2.32756258954404]
[null,null,"CCCCC1=C(C(N)=O)c2ccc(/C=C/C=C/c3ccc(O)cc3)c3cccc1c23",2.83771392540366,null,"COc1ccc(S(=O)(=O)Nc2ccccc2)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12",2.19957688827864]
[null,null,"CCC/C=C/C=C/CCc1ccc(C(=O)NCc2ccccc2)c2c1CCCC2",2.55341062287869,null,"COCCN1CCc2c(cc(-c3ccnc(Nc4ccnn4C)n3)n2C)C1=O",3.05769081389343]
[null,null,"CCNC(=O)c1c2c3c4c(c5ccc(O)cc5cc4c1C(=O)O)CC(O)C3=CCC2",3.69913204871249,null,"CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccc(O)cc2)n(-c2ccccc2)n1",2.39353756657175]
[null,null,"C=C/C=C\\Cc1c(CC(=O)CNC)cc2c(c1C(=O)OC(CC)CC)CCCC2C",3.89530499985773,null,"CC(C)(C)c1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)O",4.39641289711196]
[null,null,"COc1cccc(CCNC(=O)C(C(=O)NCCCC(C)C)C2CCCCCC2)c1",2.8395876013951,null,"COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1",1.96651140758922]
[null,null,"C[C@@H]1CCc2c3c(c4c(O)ccc5c4c2C(=O)N2C[C@H]2C5)C[C@](C)(C(=O)O)C[C@@]31C",4.70340430898764,null,"O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O",3.91027347118909]
[null,null,"O[C@@H]1O[C@H](c2cc([C@@H](O)Cc3ccccc3)c3c(ccc4ccccc43)c2)C[C@@H]1O",3.64596035173925,null,"Cn1cnc(-c2nc(=O)c(O)c(C(=O)O)[nH]2)c1",2.86720872230878]
[null,null,"C[C@@H](NC(=O)c1cc(O)c2cccc(CC=N)c2c1)C1=CCCCC1",3.35613090514583,null,"C[N@H+]1C[C@H]([C@@H]2CC[C@@H]3[C@H]4[C@@H]([NH2+]C5CCCCC5)[NH2+]C[C@@H](C(N)=O)[C@@H]4[NH2+][C@H]3C2)C[NH2+]1",7.12504129514759]
[null,null,"NCCCc1c2c(c3cccc4c3c1OCCC4)CCCC2",2.71096430393231,null,"NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1",2.62362486807532]
[null,null,"C=C[C@H](C)C[C@@H](C)C1=C2CCCC3=C2C2C(=CC(C)=C4CCCC1=C42)C(OC)=C3O",4.94947632842306,null,"C[NH2+]C[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1",4.37828435967911]
[null,null,"CC(C)c1ccc2c(C[C@@H](C=N)c3cccnc3)ccc(C(=O)O)c2c1",3.1700330872534,null,"c1cnn2c(-c3ccncc3)cnc2c1",2.2617608111116]
[null,null,"C=CCCOC(=O)c1cc2cc(C)cc(C(=O)NCC)c2cc1OC/C=C/C=C\\C",2.83863776900192,null,"Fc1ccc(CN2c3ccccc3N3CCCNC32)cc1",2.89687398663688]
[null,null,"C=Cc1cc(O)cc2c(C(=O)O)cc(-c3cccc(CC/C=C/C)c3)c(C(=O)O)c12",2.92269627555561,null,"COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N",2.50007745147956]
[null,null,"C=CC(C)C1=C[C@@H]2c3c(ccc4c3-c3c(ccc(C)c3C2O)[C@H](CCC(N)=O)C4)C1",4.67270228050015,null,"NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1",2.11832458660022]
[null,null,"O=CC1=C2c3ccncc3CC[C@@H]2N[C@@](C(=O)O)(c2cccnc2)[C@@H]2CCC=C12",4.47599414028302,null,"CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1",4.82762386490564]
[null,null,"CCc1cc(C(=O)O)c2cc(O[C@@H](C)CC)n([C@H](C(C)C)[C@@H](C)C=O)c(=O)c2c1C",4.23255183962072,null,"C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1",5.22810191925659]
[null,null,"C=C[C@@H](C/C=C/CCN)NC(=O)c1cc(C(=O)O)c(C)c2cc(C)c(CC=N)cc12",3.90151819183766,null,"C[NH+](C)C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1",3.80082313200556]
[null,null,"Cc1cccc(-c2cc(C3CC[C@@H](C)OC3=O)cc(C3CCC[C@@H]4[C@@H](CN)[C@H]34)c2)c1",4.26928276792787,null,"O=C(O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c2ccccc2)c1",1.85897713017582]
[null,null,"C=CCCc1cc(C)c2c(c1)[C@H](CC(N)=O)[C@@H](C(=O)OC)[C@H](/C=C\\C=C/C)C2CC",4.50135351341357,null,"N#Cc1cccnc1N1CC[C@H]2OC(=N)N[C@@]2(c2ccc(F)cc2F)C1",3.99714395026053]
[null,null,"C=CCCC1=C2N=CC3=C4C5=C(C[C@H](C)[C@H](C)[C@@H]5CC3)C3=C(C(=C1C)C(=O)OC3)C24",5.28674707041611,null,"Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1",2.84526563992532]
[null,null,"Cc1ccc2c(c1)[C@H](CC(=O)O)C1CC(=O)N[C@H]([C@H]3CNC[C@@H]3O)[C@H]1C(=O)N2",4.56554033379482,null,"COc1cc2c(cc1OC)CN(C=O)CC2",2.3428192445791]
[null,null,"C/C=C(\\CC)COC(=O)c1ccc(C(=O)N[C@@H](CC)C(=O)O)cc1-c1ccccc1",2.81545847529795,null,"CN1CCc2cccc3c2c1cc1ccc(O)c(O)c13",2.53578786016876]
[null,null,"C=CCCCNC(=O)[C@@H]1C[C@H](CC)C[C@H](CCc2ccccc2)[C@H]1CC(=O)O",3.74059541824184,null,"Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O",2.12339977427832]
[null,null,"CCOC(=O)[C@@H]1C[C@H](CC(=O)Nc2cccc(Cl)c2)C[C@@H](O)N1",3.41455384750485,null,"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O",4.45308050441163]
[null,null,"CCOc1c(COC(C)=O)c2c3c(c(O)c([C@@H](CC)C(C)CC)cc3c1O)C=CC2",4.12433629537067,null,"CC(=O)N1C[C@H](O)C[C@H]1[C@@H](O)[NH2+][C@@H](CCCNC(=N)N)[C@H](O)c1nc2ccccc2s1",4.74756464778297]
[null,null,"O=C(O)/C=C/[C@H](C(=O)O)c1cccc2cc(O)c3ccc(-c4ccccc4)cc3c12",3.05978054257157,null,"Nc1nc2ccc(C(=O)NCC(=O)O)cc2s1",2.05246920049849]
[null,null,"C=CC(C)[C@@H](C)C(C(=O)NCc1ccccc1)/C(=C/C/C(C)=C/CC)C(=O)NCC",4.07189105637803,null,"CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[NH2+][C@@H](O)c1csc([C@H](CC(C)C)NC(=O)OCc2ccccc2)n1",4.08692247107837]
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[null,null,"CC/C=C/[C@H](/C=C/c1ccccc1)CCC(=O)N(Cc1ccccc1)C(C)=O",3.17572926942817,null,"O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21",2.90608283700824]
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[null,null,"COC(=O)[C@H]1[C@H](Cc2ccccc2)[C@@H](C(=O)O)C[C@@H](C(C)C)[C@@H]1NC(C)=O",3.83154486911316,null,"N#Cc1c(C(F)(F)F)cc(N2CC[NH+](CCO)CC2)nc1N1CCC[C@H](CO)C1",4.25341927449186]
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[null,null,"C=C/C=C(C(/C)=C/C)\\[C@@H]1C[C@H](CC)C[C@H]([C@@H](CCOCC)CC(=N)N)C[C@H]1C(=O)O",4.89184072130357,null,"CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1",3.46806590665024]
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[null,null,"C/C=C(\\C)c1cc2c(C(=O)O)c(C3=CC(=O)N=C(OC)C3)cc(CCC)c2cc1C",3.41770724099334,null,"O=c1[nH]cnc2c1ncn2CC[N@H+](CCOCCP(=O)(O)O)CCP(=O)(O)O",4.69554378241518]
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[null,null,"NCCNC(=O)c1ccc([C@@H](C(=O)O)C(=O)OC(=O)Nc2ccnnc2)cc1",3.1467035149903,null,"Cc1cncc(-c2ccc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1",4.38478773399672]
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[null,null,"CCNCCOP(=O)(O)O",2.60565516549208,null,"[NH3+]Cc1csc2ccc(Br)cc12",3.16762300937163]
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[null,null,"O=C(O)CCO[P@@](=O)(O)OCCOP(=O)(O)O",3.30517769471795,null,"CCOC(=O)CC[C@H](C[C@@H]1CC[NH2+][C@@H]1O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1",4.65109464384982]
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[null,null,"C/C(O)=C/N(C)C(=O)c1cc(-c2ccc(Cl)cc2)cn(Cc2ccccc2)c1=O",2.58865295570926,null,"NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl",2.19301501335844]
[null,null,"O=C(O)c1cncc([C@H](OC(=O)[C@@H](O)CO)C(=O)O)c1",3.40606685054754,null,"CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1",4.29894778393517]
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[null,null,"O=C(O)C(=C\\CCOC1[C@@H](O)[C@H](O)[C@H](O)[C@H]1O)/C=C/c1ccccc1",4.00816902098877,null,"COc1ccc2c(c1)[C@]1(COC(=N)N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2",3.80152908004205]
[null,null,"O=C(O)C/C=C/c1ccccc1",1.88786373335353,null,"CC#CCOc1ccc(S(=O)(=O)CCCS)cc1",2.55744096445345]
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[null,null,"C=C(/C=C/c1cc(O)ccc1CC/C=C/CCN)c1ccccc1",2.79880002807028,null,"CC(C)C[C@H](N[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O",3.66338550707541]
[null,null,"C/C=C(\\C)OC[C@H](Nc1ccncc1OC)c1cc(-c2ccccc2)ccc1OC",3.11661216626935,null,"OC[NH+](O)CCCc1ccccc1",3.61611329909866]
[null,null,"O=C(O)c1cc(Cc2ccccc2)cc(CCO)c1O",2.04833969649033,null,"CC(C)CNC(=O)[C@@H]([NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](C)O",4.27664413610023]
[null,null,"C1=CSCC(CCCCCCc2ccccc2)=C1",2.59468978496627,null,"COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1",2.57265636740692]
[null,null,"O=C(NCc1cccnc1)c1cc(-c2ccccc2)c(O)cc1O",1.98004885750172,null,"CC(=O)Nc1nc2ccc(C#N)cc2s1",2.09826718473798]
[null,null,"CC/C=C/N1CC=C(CCCN(Cc2cccc(CN)c2)C(=O)CN)C(C)=C1CC",3.3536652415294,null,"C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CC[NH2+]CC3)n2C)n1)c1ccccc1",3.79004150537662]
[null,null,"OCCNC/C=C/C/C=C/Cc1ccccc1",2.49888935107132,null,"CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)O",2.98817090664231]
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[null,null,"N=C/C=C/c1cccc(-c2ccccc2)c1",2.10496647862165,null,"CO[C@@H](c1cccc(NC(=O)CCC[NH+](C)C)c1)c1cc2nccc(C(=O)O)c2s1",3.80772051025095]
[null,null,"CCC[C@H]1CC=C[C@H](C/C=C/CCCCCC(=O)O)C1",3.5442180994972,null,"O[C@@H]1[C@H](O)[C@H](Cc2ccccc2)[NH2+]C[C@H]1O",4.38139309673666]
[null,null,"CC[C@H]1CCc2c(C/C=C\\[C@H](CC(=O)O)CN3CCOC(=O)C3)cccc2[C@@H]1CC",4.20248650941853,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1",4.4526800153816]
[null,null,"CNCCCC[C@@H](C)c1ccccc1OC",2.35090077703692,null,"[NH3+]CC1CCCCC1",3.18555381526475]
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[null,null,"O=C(O)CCc1ccc(Oc2cccc3c2C=C[C@H](c2ccccc2)C3)cc1",2.84708434916551,null,"O=C(C[C@H](O)C(=O)O)c1ccc(O)cc1Cl",2.69439550231164]
[null,null,"O=P(O)(O)CCCCCCc1ccccc1",1.95575462919448,null,"COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1",3.30056614754088]
[null,null,"C/C=C(\\C/C=C1\\CC[C@@H]2CCCC[C@H]2C1)CC[C@H]1CCNC(=O)C1",4.13627520956499,null,"CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1",3.11128971963786]
[null,null,"O=C(CCCCc1ccc2c(c1)C=C(c1ccccc1)CC2)NO",2.30707763915485,null,"C[C@@H](OP(=O)(O)O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O",4.41757280385582]
[null,null,"NCC(=O)NCCCCc1cccc(-c2ccc(C3=CCCCC3)cc2)c1",2.20415400468125,null,"CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)n1",2.7343750036937]
[null,null,"C/C=C(\\C=C\\c1ccc2c(c1C)CCCC2)CCCCCC(=O)NO",2.86009283964359,null,"CC(/C=C/C=C(\\C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\\C(=O)O",2.95937706855322]
[null,null,"CCC(=O)C(F)(F)C(F)(F)C(F)(F)C1=CC2C(CCCCCCO)CCCN2C=C1",4.30048294952951,null,"O[C@@H](CC1c2ccccc2Sc2ccccc21)C[NH+]1CCCC1",4.15325641855382]
[null,null,"C/C(=C\\C[C@H](O)C(=O)NO)Cc1ccc(C(=O)NCCCCCN)cc1",2.99434986807532,null,"O=C(O)c1ccc(=O)n(O)c1",2.4870008668012]
[null,null,"CN[C@@H](O)c1cc(/C=C\\Cc2ccc(C=N)c(-c3ccccc3)c2C)ccn1",3.5870535001974,null,"O=[N+]([O-])c1ccc2c(c1)C[NH2+][C@@H](CO)C2",4.12529992598701]
[null,null,"Cc1cccc(/C=C/C=C/CC(=O)/N=C/CCCO)c1",3.09338462130236,null,"Cn1ccnc1C[NH+]1CCC2(CCN(c3ccc(-c4ccccc4)cc3)C2=O)CC1",3.74617413162957]
[null,null,"CC(=O)NCCCCCCc1ccccc1",1.51054981314097,null,"CCC(CC)CN(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1",4.25528430822553]
[null,null,"C=NC(=O)C(C)/C=C/C/C(=C\\C/C=C/c1ccc(-c2ccsc2)cc1)CC/N=C\\C",4.19248247038384,null,"CCCCCCCC/C=C\\CCCCCCC[C@H](O)c1nnc(-c2ccccn2)o1",3.04567990086034]
[null,null,"O[C@@H]1C=NCC[C@H]1CCC/C=C/c1ccccc1",3.61528462338314,null,"CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1",2.72909918660353]
[null,null,"CCN(CCCC(C)=O)C[C@H](C)C/C=C(\\CCCC(C)C)c1cccc(O)c1",3.25909702916843,null,"CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1",2.84228347457504]
[null,null,"C/C(=C\\CCCCO)Cc1ccc2ccc(C)cc2c1",2.22393360915661,null,"C[N+](C)(C)CCO",3.0037783376553]
[null,null,"CCCc1cc(CCCCCCNO)cc(-c2ccc(CN3CCCC3=O)cc2)c1",2.41991382053659,null,"Cc1ccccc1-n1ncc2c(=O)[nH]c(C[C@@H](C)C(F)(F)F)nc21",3.11699671407021]
[null,null,"C/C(=C\\C(=O)NO)CC/C=C\\c1ccc2c(ccc3ccccc32)n1",2.60779546694587,null,"CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@H]2F)c1",3.51029324399543]
[null,null,"CNCCC[C@@H]1C[C@@H]2SC=C[C@@]23[C@@H]2C[C@H](c4ccccc4)C=C(c4ccncc41)[C@@H]23",5.33243886692707,null,"O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O",1.82005059082708]
[null,null,"C/C=C(\\C)CCC(O)c1cccc(/C=C\\C(=C\\CN(C)c2cccnc2)CNC)c1",3.62157438872542,null,"NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc32)cn1",3.09388112036606]
[null,null,"CCCC/C=C/CCCCCCCCCC[C@H]1c2ncccc2NN1C(=O)C(C)O",3.72816213855754,null,"O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@@H]2CCC[NH2+]2)cc1F",3.93520844555005]
[null,null,"FC(F)(F)c1cccc(-c2ccccc2)c1",1.43826539842525,null,"COc1ccc2nc3ccc(OC)cc3c(SCCC[NH3+])c2c1",2.72859781493187]
[null,null,"CCCCCCCCCC/C=C/CC/C=N/C(C)C",2.70544125121682,null,"CC(C)c1onc(-c2ccccc2Cl)c1C(=O)N[C@H](C)c1ccc2ccccc2c1",2.73798452447202]
[null,null,"CCC(C/C=C/c1cccc(C)c1)CCCCCO",2.726457142649,null,"Nc1cccc(-c2cnco2)c1",2.22640661635289]
[null,null,"NC(=O)c1ccc(Nc2cccc(-c3ccccc3)c2)cc1",1.57101734757137,null,"CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCC[N@@H+](C)C2)C1",4.01939524065291]
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[null,null,"O=C(O)/C1=C/C(C(=O)O)/C=C\\C=C/C1",3.70402981045765,null,"C[NH+]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1",4.0410222315401]
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[null,null,"CCCC/C=C/c1ccc(OC)cc1",1.71806558569213,null,"O=C(O)c1cc(-c2cc(F)cc(Cl)c2)nc2ccccc12",1.92044570648171]
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[null,null,"CC1=c2cc(CO)ccc2=C2CC[C@H]3CCC[C@@H]4C/C(=C/O)CC5=CC(=C2[C@H]3[C@H]54)O1",5.04254868065172,null,"CCOC(=O)c1cnc2ccc(OCc3ccc(N4CC[NH2+]CC4)nc3)cc2c1SCCC#N",3.38488319032511]
[null,null,"O=C(O)c1cc2c(c3ccccc13)CCCC2",1.94595229612627,null,"CC(=O)NCCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)O",3.68124220717408]
[null,null,"Oc1ccc(/C=C/C2=CCCCC2)cc1O",2.55087757233829,null,"O=C1CNc2ccc(C(F)(F)F)cc2N1",2.47205544525795]
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[null,null,"Cc1cc2c(O)cc(O)c3c2c2c1C[C@@H]1C(=O)N=CC=C1C2=CC3",4.15453881608584,null,"O[C@@H]1[C@@H](O)[C@@H](O)OC[C@@H]1O",3.80317813007568]
[null,null,"O=C(O)CN1C(=O)C[C@@H]([C@@H]2C=CC(=O)NC2=O)C2C=CCC[C@@H]21",4.56844559628524,null,"[NH3+][C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O",3.86004210688303]
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[null,null,"O=C(O)COc1cc2c(c(C(F)(F)F)c1)C[C@H]1C[C@@H](CO)CC[C@@H]1C2",3.6557824616274,null,"COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3[N@@H+](C)C2)c1",4.21293011085199]
[null,null,"CCC/C=C/[C@@H]1CC(O)=CC[C@]12CCC[C@H](CCCCCCCC)C2",4.49193737201164,null,"COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1",2.18306662079202]
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[null,null,"c1ccc(C2CCCCC2)cc1",1.41950694602322,null,"COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1C[NH+]1CC(O)C1",3.46268132667438]
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[null,null,"C/C=C/CNCCCc1cccc(Cc2cc(OC(=O)C(=O)O)c(OC)cc2N)c1",2.72264326350742,null,"COc1nc2ccc([C@@](O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1",3.65551080631599]
[null,null,"Nc1cc(C2=C[C@H]3C4=CC=NC(=O)[C@H]4C(=O)N3C(=O)CC2)c2ccccc2c1",4.00564870504373,null,"O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F",2.11047476975041]
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[null,null,"Nc1ncc2cccc(C(=O)O)c2n1",2.14147821882823,null,"C=C1[C@H](O)CC(=C/C=C2\\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)[C@]45C[C@H]6C[C@H](C[C@H](C6)C4)C5)CC[C@@H]23)C[C@H]1O",6.34822004231224]
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[null,null,"NCCCc1cccc2c1C=C[C@H](OC(N)=O)C2",3.43870944713751,null,"CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)/C(=N/OC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O",4.68902940504921]
[null,null,"CCC(/C=C(/C/C=C\\[C@@H](CCCc1ccccc1)CC(C)=O)[C@@H](C)CCN)C(=O)O",4.16756692156486,null,"CCCCCCCCC/C=C/CO[C@@H](c1cccc2ccccc12)P(=O)(O)O",3.08490888481279]
[null,null,"C=NC/C=C\\CC1=CCN(Cc2ccccc2)C=C1",3.45144262484319,null,"O=C(O)Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1",3.57050292668406]
[null,null,"COc1ccc(-c2cccc(N)c2)c2cccc(O)c12",1.96693441887322,null,"C[N@@H+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)C[C@@H]3C(N)=O)sc2C1",4.1316378409098]
[null,null,"O=C(O)c1ccc(-c2sncc2CN2C=CCC2=O)cc1",3.13078823581678,null,"CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5([NH3+])CC5)c(OC)cc34)ccc12",2.87596739564361]
[null,null,"COc1cc(-c2cc3ccc(OC(N)=O)c4c(O)cc5c(O)ccc2c5c34)ccn1",2.76584869337167,null,"Cc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N[C@@H](O)[C@H]2NC(=O)c2cccc(C)c2)cc1",3.6068072184013]
[null,null,"COc1ccc2c(-c3ccccc3)c(N)ncc2c1",1.92355915331472,null,"CC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1",2.01271560821546]
[null,null,"O=C(O)C1=CC=C(C(=O)O)C2=C(CCOC2=O)C1",3.3781865405916,null,"O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O",3.4687463123283]
[null,null,"C/C=C(\\C)c1ccc(Cc2ccc3c(c2)CCC[C@H]3CCCCC(C)C(N)=O)cc1",3.31187920895636,null,"Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2",2.71298216514085]
[null,null,"N/C=N/C(=C/O)NCCCCC1C(=O)OC(=O)c2c1ccc(OC[C@@H](O)CO)c2O",4.35051940303585,null,"CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(S(N)(=O)=O)cc2C1",2.85707141532176]
[null,null,"C=CCN[C@@H](COC)c1cccc(C2=CC=CC=CC2)c1",3.38285110497069,null,"Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Br)c1",2.41932582638094]
[null,null,"COc1ccc(C2C=CC(=O)NC2=O)cc1C(=O)O",3.12900970675156,null,"Cc1cc2ccnc(N[C@@H]3CC[NH2+]C[C@H]3OCC3CCCCC3)c2[nH]c1=O",4.22617759203408]
[null,null,"C=C/N=C\\C/C=C1\\C=C(NC(C)=O)SC1",4.54831773418853,null,"CC(=O)Nc1cc(Nc2cc(NC3C=C3)n3ncc(C#N)c3n2)ccc1N(C)CC[NH+](C)C",3.77554589489644]
[null,null,"COc1cc2c3c(ccc2cc1O)C1=CC=CC(C)(C)[C@@H]1CC3",3.44211432318313,null,"OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O",4.235229959809]
[null,null,"Cc1ccccc1CCc1ccnc(C(=O)O)c1",1.87520637621815,null,"CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1",1.90930489364171]
[null,null,"Cc1cccc2c(CCCCO)c(C(F)(F)F)ccc12",2.2350307604264,null,"CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OCc1ccccc1",2.83555773603032]
[null,null,"OCC1=C2N=CNCC2=CCC(CCc2cccc(O)c2)=C1",3.58380244372521,null,"Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1",2.26304844933283]
[null,null,"N=C1ONC(N)=N[C@@H]1c1ccccc1",3.66764557968841,null,"CC(C)(C)OC[C@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F",4.02846589735142]
[null,null,"O=C(O)c1ccc(CCC2=CCCCC2)cc1O",2.23489144409146,null,"CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1",3.40937695871692]
[null,null,"C=C[C@@H]1CC=C([C@@H]2C=NC(=O)[C@@H](Cc3cc(C(=O)O)ccn3)[C@H]2CC)CC1",4.60620993545307,null,"CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2cc(-c3ccsc3)cn21",3.53572967513899]
[null,null,"O=C1N=CCc2ccccc21",2.55715177860492,null,"CCCCS(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2CC",2.29743448451229]
[null,null,"C1=CC2=CC=C(c3cccnc3)C2C=C1",3.49746695895404,null,"CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1",2.93262006773448]
[null,null,"N/C=C/c1cccc(-c2ccccc2)c1",1.90353451740531,null,"Cc1ccc(N/C=C2\\C(=O)CCc3c2oc2c(Cl)c(Cl)c(O)cc32)cc1",2.90562485300423]
[null,null,"C[C@@H]1CC=C(Cc2ccncc2)[C@@H]1N",3.57546655376551,null,"O=C(NC/C=C/[C@H]1O[C@@H](n2cnc(C(F)(F)F)c2)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc(O)c1O",4.41495439625922]
[null,null,"O=C(O)CC1CCCCC1",1.74026332271947,null,"CN(C(=O)[C@@H]1COc2ccccc2O1)c1ccccc1",2.47123637294209]
[null,null,"N/C=C/N=C/N[C@@H]1CC(=O)n2ccc3cc(-c4ccccc4)cc1c32",3.87944598254384,null,"CCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O",4.65409058629001]
[null,null,"CC/N=C(/c1ccc(OC(N)=O)cc1)c1cc(O)ccc1OCc1ccncc1C",2.70205701916353,null,"COCc1cccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)c1",2.98158437702607]
[null,null,"O=c1[nH]ccc2c1ccc1ccccc12",1.82862682509762,null,"Cc1cc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)ccc1F",2.78675609607652]
[null,null,"C[C@@H]1C=C(Cc2ccccc2)[C@H](CO)N1C",3.45931328957555,null,"OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1",2.69687482918536]
[null,null,"NC/C=C/[C@H](CO)CCc1ccc(F)cc1",2.99361462319076,null,"CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)[C@H](O)CSCc1ccccc1)C3",4.2476335237435]
[null,null,"CC(C)c1ccccc1N",1.71348475129089,null,"C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1",3.18041306015468]
[null,null,"Nc1sc(-c2ccccc2)c(-c2ccccc2)c1N",2.14048306939864,null,"O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1",2.39304225165952]
[null,null,"NC(=O)Oc1cccc([C@H](C(=O)O)C2=CCCCC2)c1",3.0948166685086,null,"Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1",2.57733256038301]
[null,null,"O=C1C=CC(N2C=CC(Cc3cncc(C(F)(F)F)c3)=CC2)=C1",3.36218687356555,null,"O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1",3.0959474995512]
[null,null,"O=C(O)[C@@H](c1ccccc1)c1ccc(C2=C[C@@H](C(F)(F)F)N=C2)cc1",3.52042286359068,null,"CC(C)c1ccccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1",1.81273757517163]
[null,null,"NC(=O)c1ccc(C2=CCCC=C2)c(N)n1",2.91316385996371,null,"Cn1ncc(-c2nc(N[C@H]3CC[C@H]([NH3+])CC3)ncc2F)c1CC1CC1",3.44134267713005]
[null,null,"NCCC[C@@H]1CC(=O)OC(=O)C(c2cccc(C(=O)O)c2O)C1",3.5530351366516,null,"CCCc1cc(C2CCCCC2)c[nH]c1=O",2.34547289006405]
[null,null,"O=C1C=C2CCc3ccccc3[C@H]3CCCC(O1)[C@@H]23",3.55312678865993,null,"CCC[NH+](CCC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO",3.89556837348043]
[null,null,"CC(N)CCc1ccccc1",1.94516246428855,null,"COCCNc1cc(NC(=O)N2CCCc3cc(CN4CC[N@H+](C)CC4=O)c(CO)nc32)ncc1C#N",4.32904770784674]
[null,null,"Cc1cnccc1/C=C/CN1C=CNC(=O)[C@@H]1CCc1ccccn1",3.63174018696955,null,"CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[NH2+]C(C)(C)c2ccccn2)cc(N2C=CC=CC2)c1",4.22086985763183]
[null,null,"Oc1cccc(/C=C/C2=CC=CCC2)c1Cl",2.92539496364264,null,"O=P(O)(O)OC[C@@H](O)[C@@H](O)Nc1ccccc1O",3.51785543252683]
[null,null,"N=C1NCc2c(OC(N)=O)ccc3c2C1C[C@H](C(=O)CCC(=O)O)C(=O)N3",4.17207368666815,null,"O=C(O)C(=O)CC(=O)c1c(Cl)cccc1Cl",2.19663748633734]
[null,null,"C=C[C@H](c1ccnc(OC(=N)N)c1)c1ccc[nH]c1=O",3.80875403114596,null,"C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)[NH+]1CCCC1",4.37717266800606]
[null,null,"N=CNC(=O)c1ccc(CN2CCC3=CN4CCCC[C@H]4C[C@@H]3C2)cc1O",4.01816130860962,null,"Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1",2.14435711676593]
[null,null,"C(=C/C(c1ccccc1)c1cccnc1)\\c1ccccc1",2.50864559245042,null,"OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O",4.29385070399997]
[null,null,"CCCN(CC)Cc1ccc(-c2ccncc2)cc1Cc1cccc(CC(=N)N)c1",2.49739961413354,null,"CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1",4.94446890999695]
[null,null,"C1=C[C@@H](Cc2cccnc2)C=C1Cc1ccccc1",2.96218845169083,null,"C=CC(=O)Nc1ccc(-n2nc3c(=O)[nH][nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1",3.2085199535867]
[null,null,"C=CC1C=NC(=O)C/C1=C\\C(=C\\Cc1ccc(O)cc1)c1ccc(CC(C)C)cc1",3.76703882311456,null,"O=C(O)c1ccc(Cc2ccccc2Cl)o1",1.93364078304063]
[null,null,"COc1cccc2c(C)c(C/C=C3\\CCCS3)ccc12",2.90599988027207,null,"CN1C(=N)N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O",3.4186986762871]
[null,null,"COc1cc2c(c3ccc(Cc4cccnc4)cc13)C1C=C(C=O)C=NC1=N[C@H]2C",4.12620638012191,null,"Nc1nc(Nc2ccccc2)nn1-c1cc(Nc2ccccc2)ncn1",2.2814804385146]
[null,null,"CC1=C[C@H]2c3c(cc(-c4cccnc4)cc3[C@@H]1C)C[C@@H]1C[C@@H]3CCCC(C)C3=CC12",4.6946782154635,null,"Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1",1.89677328526998]
[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(C)C",3.17270916334237]
[null,null,"O=C1CCC(c2cccc(-c3ccccc3)c2)OC1",2.57013195949882,null,"COc1ccc(SCC(=O)Nc2c3c(nn2C)CCC3)cc1",2.27581346707686]
[null,null,"CCCCCCc1cccc(-c2ccc3c4c(ccc3c2)C(C)(C)CC=C4)c1",2.49170839936351,null,"CCc1ccsc1-c1ccc(O)c(O)c1",2.37407927265006]
[null,null,"C=C/C=C\\CC(/C=C/c1ccn(C[C@H](C)SC)c1)c1ccc([C@H](CC)C(C)C)cc1",4.38621643831317,null,"CC1=Nc2c(N)nc(N)nc2NC1(C)C",3.49379234957314]
[null,null,"CCc1cc2c(/C=C/c3cc(O)c(O)cc3O)cccc2cc1CC(C)C",2.65112780799186,null,"Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1",2.94923249429584]
[null,null,"CC/C=C/C1=CC2=CC3=C(CC[C@@H](C)C3)C3=CC(CNc4cccnc4)=CC(=C1)C23",4.56174611969268,null,"CCCCOc1ccc(CSC(=N)N)cc1Cl",2.18660013339538]
[null,null,"C/C=C(\\CC)Cn1ccc(-c2cc(C(=O)NC(C)C)cc(-c3cccc(C)c3)c2)c1",2.68277787889203,null,"O=C1OCCC[C@@H]1/C=N/c1ccccc1",3.05724388203096]
[null,null,"FC(F)(F)c1cccc(/C=C/c2ccnc(Nc3ccncc3)c2)c1",2.3388396977151,null,"C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(=N)N1",3.8046053362947]
[null,null,"COCc1cc(-c2cccc(-c3ccc(O)cc3)c2)ccc1C",1.84924117157523,null,"[NH3+][C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1",2.6713926663784]
[null,null,"C/C=C(\\C)C1=C(c2ccccc2)c2ccc([C@@H]3CCNC=N3)cc2C1C1=CC=CC1",4.296831434378,null,"COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O",1.96506791193014]
[null,null,"CC/C=C\\CC1=C(/C=C/C=C/CCCC)c2cccc3c4c(cc(c23)C1)CCCC4",3.32635182994098,null,"CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3",6.53687266627223]
[null,null,"C/C(F)=C\\c1cc(C(C)c2ccccc2)cc2cc(OC(F)(F)F)cc(NC#N)c12",3.59006570421362,null,"NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1",3.71224423125634]
[null,null,"C[C@H](c1ccccc1)c1ccc2cnc3sccc3c2c1",2.68899185264185,null,"CC1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H]1c1cccs1",3.00031124626005]
[null,null,"C=C/C=C/[C@H]1CC=CC2C[C@H](CCC)c3cc(CC)c(-c4ccnc(N)c4)cc3[C@@H]21",4.50868097970792,null,"CC(C)Cc1ccc([C@H](C)C(=O)O)cc1",2.1917554204925]
[null,null,"C(=C/c1cncc2ccccc12)\\c1cccnc1",2.15815388753037,null,"O=C(NCC1CCCC1)C1CCCC1",1.77597552002609]
[null,null,"Cc1cc([C@@H](/C=C/c2cccnc2C=N)c2ccccc2)ccn1",3.42729477600827,null,"O=c1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1",3.78116552697374]
[null,null,"N/C=C(N)\\C=C\\C/C(=C\\Cc1ccn[nH]c1=O)c1ccc2ccccc2c1",3.31995732278476,null,"OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O",5.01845748879177]
[null,null,"CC(/C=C/C=C/c1cc(C=N)[n+]([O-])c2nc(C=N)ccc12)[C@@H]1C=CC(Cl)CC1",5.35332371571267,null,"Cc1cccc(C)c1O",1.5519318533794]
[null,null,"COCc1cc2c(-c3ccc(O)c(C)c3)cccc2cn1",2.22327900504755,null,"Cc1cc(C[NH3+])cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12",3.12083426143316]
[null,null,"CCC/C=C/C1(c2ccc(CC)c(/C=C/c3cc[n+]([O-])nc3CC)c2)CCCCC1",3.58087564275608,null,"Cc1nnc2nc3ccc([N+](=O)[O-])cc3c(-c3ccccc3Cl)nc1-2",2.51936239543991]
[null,null,"CCc1cccc(-c2cc([C@H](C)c3ccncc3)c3c(N)ccc4c3c2C=CC4)c1",3.35093731585914,null,"COc1cc2c(NC3CC[NH+](Cc4ccccc4)CC3)nc(NCCC[NH+](C)C)nc2cc1OCCCCC[NH3+]",4.18848049364067]
[null,null,"C=C/C=N\\Cc1ccc(/C(=C/Cc2cccnc2C)c2ccc(CCN)cc2)cc1",2.85070904600079,null,"O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1",3.55613490087953]
[null,null,"CCC(C)c1cccc(C(/C=C/c2ccnnc2C)c2ccc3ccncc3c2)c1",3.68147110160732,null,"COC(=O)c1c(O)cccc1OCCCCCNC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)c(Cl)c1)NS(=O)(=O)c1ccccc1",3.74934420139403]
[null,null,"C=CCc1cccc(Cc2cncc(C(=O)O)c2)c1",2.16702330249887,null,"COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1",3.73849939094678]
[null,null,"O=c1[nH]nccc1/C=C/Cc1ccccc1",2.44957662592116,null,"N=Cc1ncc(C(=O)NCc2ccccc2)cn1",2.35689678693866]
[null,null,"CCN1C/C=C(/C)N(C(C)C)C(=O)c2cc(C)cc(C/C=C/C(/C=C/O)OC)c2C1",4.53977623461443,null,"CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21",5.19574536903418]
[null,null,"C/C=N\\C=C\\COc1cc2c(cc1NC)=C(CCN1CN[C@H](/C=C/C)C1)CN(C)C=2",4.91010286394377,null,"C=CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12",2.98621380852502]
[null,null,"C1=c2ccc3ccccc3c2=Nc2cccc3c2N1CN3",3.10196010394865,null,"O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl",2.6827537528348]
[null,null,"c1ccc(-c2ccc(C3CCCCC3)c(-c3ccccc3)c2)cc1",1.75640011168232,null,"Cc1cn(CC[NH+]2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCC[NH+]4CCCC4)c3)CC2)c2ccccc12",4.12329698494758]
[null,null,"O=C(O)c1cccc(-c2ccccc2)c1",1.28527623150517,null,"CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)[NH2+]C3)n1",3.72809103731946]
[null,null,"C/C=C(C)\\C=C\\C=C1/CC=C(c2cccc(C(C)C)c2)CC1",3.08959085098328,null,"O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O",2.18206811568417]
[null,null,"CCC1=C(C)C=C(Cc2cc3c4c(ccc3c3ccccc23)C(=O)NC(=O)C4)C1",3.06168605219777,null,"CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1",3.19018646722499]
[null,null,"C=C/C=C\\CC(/C(C)=C/CCCC)c1cccc(N(C)c2cncnc2CCC)c1",3.77087176429103,null,"N#Cc1nc(Cc2ccccc2)oc1N",2.36539215279318]
[null,null,"Cc1ccc2c(c1)=CCc1c(cc3ccnc4c3c1C=CN4)C=2",3.51657484084713,null,"Cc1cccc2c1CC(c1ccc(C[NH+]3CC[NH2+]CC3)cc1)=NC2=O",4.14308453438528]
[null,null,"O=C(O)c1cccc(C(Cc2ccccc2)c2ccccc2)c1",2.12101046731454,null,"Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",4.11056670205447]
[null,null,"C/C=C/CC(c1cccc(C(=O)NC/C=C(/F)CC)c1)c1ccc2ccccc2c1",3.20061967968617,null,"O=C1c2ccccc2C(=O)N1CCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccc(F)cc1Cl",2.69259782374057]
[null,null,"O=C1N=Cc2ccccc2C1c1cncc(-c2ccccc2)c1",2.85183198416468,null,"O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12",1.89768421644406]
[null,null,"C=C/C=C/C(=C/N)C/C=C(\\C=C\\c1ccsn2n(C/C=C/CC)c1-2)C1CCCCC1",4.9767342315808,null,"Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1F",2.1784535291675]
[null,null,"CC(C)c1ccc(-c2ccc3c(O)c4cncc5c4c(c3c2)N=C(C=N)C=N5)cc1",3.35483235116395,null,"Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCC[NH+]3CCOCC3)n2)c(C)c1",3.50751924176876]
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[null,null,"C=C/C=C/C1=C(C/C(C)=C/C=C/c2ccnc(-c3cccc(F)c3)c2)CN(C=O)S1",3.72551964991171,null,"NC(=O)n1ccc2cc(Cl)ccc21",2.23844744231651]
[null,null,"C=CC(C)[C@]1(C)CCCN(Cc2cc(NCC/C=C(/F)CN)c(N3C=CSC3)s2)C1",4.80865006868487,null,"CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c1ccc(F)nc1",3.29762581162016]
[null,null,"CC(CC(N)=O)C1=C[C@H](c2cccc(-c3ccccc3)c2)C=C1",3.31796990188637,null,"C[C@H]1[NH2+][C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O",5.41132222780027]
[null,null,"O=C(O)c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1",1.83945507576207,null,"CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21",4.17269927040656]
[null,null,"O=C(O)c1cccc(-c2ccc3cc([C@H]4CCCOC4)ccc3c2)c1",2.5333987749569,null,"CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC",4.29075714897159]
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[null,null,"CC(=O)c1ccc(C/C=C/CC/C=C(\\N)CCN)cc1Cl",2.97714176366824,null,"CCNP(:O)OCC",4.81531030233317]
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[null,null,"CC(C)CC[C@H]1CC(c2cccc(C=N)c2)c2cccc(CC(C)C)c21",3.66607936164662,null,"CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1",3.70090692954413]
[null,null,"O=C(O)c1cc(Cc2ccccc2)ccn1",1.71334178638512,null,"C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1",3.01039966329606]
[null,null,"C=CC[C@H]1NCC[C@H](CC(C)C)N2C(=O)C(c3ccnc4ncc(C)cc34)=CC[C@@H]12",4.45278587593437,null,"CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21",3.59541763689732]
[null,null,"CC[C@H]1c2ccc(C(N)=O)cc2-c2cc(-c3ccccc3)c(C)c3c2[C@@H]1CN[C@H]3C",3.82379094380767,null,"CCC[C@H](C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1",2.60859452687622]
[null,null,"C/C=C/C=C/Oc1cc(/C=C/C2C=C(c3ccccc3)C(=O)N(CC)C2)ccc1O",3.73364669220853,null,"CCCCCCCCCCOc1cc(O)cc(COc2cc(Cl)c(S(N)(=O)=O)cc2C(=O)O)c1",2.48996177982072]
[null,null,"C=CCC/C=C/CC(C)C/C=C1\\CC(/C(C)=C/CCCN)CC[C@@H]1c1ccccc1",4.28963867189354,null,"O=C(NCc1ccc(OC(F)(F)F)c(F)c1)[C@H]1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1",3.66013003024389]
[null,null,"COc1cccc(-c2cccc(Cc3ccccc3C)c2)c1",1.63009066487906,null,"COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1",3.58253463209002]
[null,null,"C=CCCC/C=C(/C=C/C=C\\C=C\\N)\\C=C\\c1ccccc1",3.36588994372521,null,"COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OCCF",2.648146940859]
[null,null,"CC/C=C/N(C)C/C(=C/CC(/C=C/c1ccccc1)=C(C)/C=N\\C)c1ccccc1",3.41667796833747,null,"OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)C[N@@H+]2Cc1ccccc1",5.7833268518362]
[null,null,"c1ccc(C(c2ccccc2)c2ccc(OCc3cccnc3)cc2)cc1",1.84980801312007,null,"C[SH](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O",4.44104452829265]
[null,null,"C/C=C(/c1ccc(C(=O)O)cc1)c1ccc(-c2cccc(C)c2)cc1",1.91458189706504,null,"CSc1nc(N)nc(-c2ccccc2Cl)n1",2.1968992445791]
[null,null,"Cc1ccc(CC(/C=C/c2cccc3ncc(C(=O)O)cc23)C2CCCCC2)cc1",3.0087256447716,null,"CCC[N@@H+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1",3.33144575297868]
[null,null,"C=C[C@@H](C)C1=C2Cc3cc(C)ccc3-c3cc(C[C@@H](C#N)/C=N/C)cc(c32)C(C)C1",4.65158951523624,null,"Nc1ccc(Oc2c(Cl)cccc2Cl)nc1",2.1319792445791]
[null,null,"CCC1=CC=C(c2cccc3c2c(C)cc2c(/C=C/C(=N)N)c(Cl)ccc23)CC=C1",3.37761086531737,null,"CCc1cccc(CC)c1O",1.88637572091261]
[null,null,"N=Cc1cc2c(nn1)N=C(C1=NC=CCC1)CC(c1cccc(C(F)(F)F)c1)=C2",3.90186065831455,null,"N=C1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",4.32743567088278]
[null,null,"C=C/C=C\\Cc1cc2cc(O/C=C(/C)C=C)cc3c2c(c1CCC=C)C=C(C=O)N3",4.1472550282133,null,"Nc1nc(Nc2cccc(F)c2)sc1C(=O)c1ccccc1",2.04242665389005]
[null,null,"C=C[C@@H](C)c1cccc(-c2cc3c4c(c(O)c5cc(O)ccc5c4c2)CC(N)=C3)c1",3.66261275976614,null,"Cc1cc(C[NH3+])nn1C",3.73969339184094]
[null,null,"C[C@H]1COCC[C@@H]1CCCc1cccc(C(=O)O)c1",2.95525273211071,null,"Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C",2.77512333413634]
[null,null,"C=C/C=C/CCCc1cccc(-c2ccccc2)c1",2.01277531715089,null,"CCn1c2ccccc2c2cc(C[NH2+]C)ccc21",2.78500921297416]
[null,null,"C1=CC2C(=NC=C/C2=C\\c2ccccc2)N=C1",3.84262214144769,null,"COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12",1.90519514761816]
[null,null,"CNc1ncccc1CCc1cccc2ccc(-c3ccncc3)cc12",2.23606685210102,null,"O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1",4.92613429136417]
[null,null,"Cc1ncccc1/C=C/Cc1ccc(Cc2ccccc2)cc1",2.11989090419555,null,"Cc1cc(C)n(O)c(=S)c1",3.10320072762225]
[null,null,"C=CC/C=C/C(c1ccncc1)c1ccc2c(c1)C(c1ccccc1)C(=O)NC2=O",3.68981699020149,null,"N#CCC[N@H+](CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O",4.59789741337091]
[null,null,"CCC[C@H](C)[C@@H]1c2ccc(CCc3ccncc3)c(-c3ccccc3)c2CC[C@@H]1C",3.55402871569096,null,"O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1",2.31568936507598]
[null,null,"N#Cc1ncncc1/C=C/C(/C=C/c1cccc(O)c1)C(=O)Nc1ccccc1",3.37241579463838,null,"CN1C[C@@H](Cn2c3c(c4ccccc42)C(=O)NCC3)CC1=O",3.19262642810611]
[null,null,"C/C=C\\C=C/CC(/C=C/C/C=C/C=C\\C)/C=C/c1ccccc1N",3.99113587490937,null,"C[NH+]1CCC(NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1",3.03293226981705]
[null,null,"CC[C@@H](O)C/C(C)=C/Cc1ccccc1-c1cncnn1",3.36949822981306,null,"COc1ccc2sc(NC(C)=O)nc2c1",1.85969795396875]
[null,null,"COC1=NCc2cccc(-c3cccc(-c4ccccc4)c3)c2C1",2.47153746271157,null,"CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)O",3.95209388821157]
[null,null,"C=C/C=C/CCC1=NC(=O)CC(/C=C/c2ccc([C@H](/C=C/C=C)CCC)cc2)=C1",4.16550460041092,null,"Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1",2.1757039943668]
[null,null,"C/C=C\\CC/C=C/C(/C=C/C=C=C(C=N)Cc1ccc(C)s1)/C=N/c1cccnc1",4.62323174556736,null,"OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O",4.34575448399742]
[null,null,"COc1cc(C[C@@H]2C=C(c3ccccc3)Sc3ccccc32)c(C)cn1",3.20965826888504,null,"Cc1cnc(Nc2ccc(C(=O)NC3CC[NH+](C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1",3.47277142197929]
[null,null,"NC(=O)CCC/C=C/C1=C2C=CC=C3C=CC=C(c4cc5c(cc41)C(=O)NCC5)C32",4.06408903999707,null,"O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1",2.38668514797802]
[null,null,"c1ccc(-c2cccc(-c3ccccc3)c2)cc1",1.02688966158845,null,"COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12",1.93683725288131]
[null,null,"C/C=C\\C=C\\c1cccc(C/C=C2\\C=C[C@@H](OCCC)CC2)c1-c1ccccc1C",3.715665697822,null,"CCCCCCCCCCCCCC(=O)O",1.63711155227141]
[null,null,"CCC/C=C/COc1cccc(-c2cccc(O)c2)c1",2.06984258584236,null,"C#C[C@@H]1[NH2+][C@@H](C)[C@@H](O)[C@H]1O",6.05177221291591]
[null,null,"C=C(CC)Cc1cccc([C@@H]2Sc3cc(C#N)cc4c3=C2N=C2C=CN=C[C@H]2N=4)c1",4.74569126075852,null,"O=C(O)C(=O)Nc1ccccc1C(=O)O",1.67915004188083]
[null,null,"Cc1cccc([C@@H](c2ccncc2)c2ccc3c(c2)C2=CC(C)C(=O)NC2=NC3)c1",3.80620744112987,null,"CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1",2.90112153122808]
[null,null,"C=C/C=C\\CC(c1ccccc1)c1cccc(/C=C/Cc2cccnc2C)c1",3.15836783884656,null,"Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C",4.75967971236446]
[null,null,"CC/C=C(\\C)C/C=C/C(=C\\C=C(\\CCC)c1ccc2c(c1)C(C)CCC2)CCCC",3.77443266926841,null,"COc1cc(Cl)cc(C[NH2+]CCCNC(=O)Nc2ccccc2)c1",2.77651976051175]
[null,null,"C=CC/C=C/c1cc2ccc(-c3ccccc3)cc2c2cc(CN/C=C\\O)ccc12",2.87521581595497,null,"CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1",2.12757153372077]
[null,null,"CCc1cccc(-c2ccc(-c3ccccc3)c3ccc(-c4ccncc4)cc23)c1",2.02501283999834,null,"C[NH+]1CC[NH+]([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1",3.84232300206127]
[null,null,"Nc1ccc(-c2cccc(C(c3ccccc3)c3ccccc3)c2)cc1",1.82982968926386,null,"Cc1cn([C@H]2CCC[N@@H+]([C@@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O",4.45952540542883]
[null,null,"C/C=C(\\C)c1cc(CC[C@@H](C)CCC)c2c(c1)-c1c(cc(C)c3ccccc13)CC2",3.24894343849917,null,"C[C@@H](Oc1cc(-n2cnc3ccccc32)sc1C(N)=O)c1ccccc1C(F)(F)F",3.0750199608004]
[null,null,"CC/C=C/C(=O)NC1=CC(Cl)[C@H](CC[C@H](C)C2CCCCC2)C=C1",4.20330862908665,null,"N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12",3.39422752234539]
[null,null,"O=C(O)c1cc(CCc2ccc([C@H](c3ccccc3)N3C=CC=CC3)cc2)cs1",3.1758041915356,null,"CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2",4.24527968765376]
[null,null,"CC[C@H]1CC=C2CC3c4ccc(C)cc4C/C(=C\\C=C\\CC(C)C)[C@]3(C)C[C@H]2C1C",4.85792301678587,null,"CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H]([NH3+])CC1",4.43447509702976]
[null,null,"C/C=C\\C/C=C\\C[C@@H](/C(=C\\C)[C@@H](C)/C=C/C(C)=C/C)c1ccc2cccc(C)c2c1",4.19408368213025,null,"O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1",2.4563483702589]
[null,null,"C=CCc1c(-c2cc(-c3ccc(C)cc3)ccc2C)ccc(C2=CC=CCC2)c1O",2.74270515975071,null,"Cc1c(CC(=O)O)sc2ccc(Cl)cc12",2.2210111675844]
[null,null,"C[C@@H]1C2=c3c(cccc3=C3C=CC[C@@H](CCc4ccncc4)[C@H]31)C=CS2",4.44809816876491,null,"CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@H](C(=O)O)C(C)C",4.83516770630397]
[null,null,"c1ccc2c(c1)Cc1ccccc1-2",1.54455454290823,null,"O=C(C[C@H](O)C(=O)O)c1cccc(O)c1",2.53666657433865]
[null,null,"C/C=C(C)/C=C/[C@H]1C2=C(C(CC)CS1(=O)=O)[C@H](CCNC=O)C(C=N)=CC=C2CC",5.35242557795401,null,"CN(C)c1cccc2c(S(=O)(=O)NCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)cccc12",4.48593715021926]
[null,null,"C=CC1=NC[C@@]2(CC=Cc3c(O)cccc32)[C@H]2C[C@H](C(=O)O)c3ccccc3C2=C1",5.04125748521004,null,"Nc1ncnc2c1ncn2CCCCNS(=O)(=O)NC(=O)NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21",4.11616035847419]
[null,null,"CC1=CCC[C@@H]([C@H]2C3=CCOC[C@@H]3C(C)c3ccccc32)C1",4.23302220934432,null,"NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1",3.85727457091328]
[null,null,"C[C@@]12C[C@H](Cc3ccccc3)C=C1[C@@H]1CCCC[C@H]1[C@H]1[C@H]2CCC2C=C(O)CC[C@@H]21",4.68732554930452,null,"C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)O",4.4371897648026]
[null,null,"C/C=C(\\C=C\\C(=O)O)[C@@H](c1ccccc1)[C@H](C)C1C=CC(C(=O)O)=CC1",4.16634140053314,null,"Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1",3.23088683667189]
[null,null,"CC(=O)C/C=C/[C@H]1CC[C@@H]2[C@H](CCCC2(C)C)C[C@H]1C/C=C/C(=O)O",4.32021304820042,null,"CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@@H](CC1CC1)[C@@H](O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1",4.27391750649011]
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[null,null,"C=C/C(=C\\C)CCCCC/C=C\\Cc1ccc(C)c(/C=C/CC(/C=C/C)C(C)C)c1",3.82803479596524]
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[null,null,"Oc1ccc2ccccc2c1",1.42627149014338]
[null,null,"Oc1ccc(C/C=C\\C=C/c2ccccc2)cc1",2.10200642744329]
[null,null,"CCc1cc2c(cc1-c1ccccc1)cc(-c1ccccc1)c1cc(OC)ccc12",2.0662322495214]
[null,null,"Cc1ccccc1Cc1ccc(C)c(-c2ccccc2)c1",1.61203176671212]
[null,null,"C=C/C=C\\Cc1ccnc2cc(-c3ccc(O)c(O)c3)ccc12",2.59216075199481]
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[null,null,"COc1ccc(-c2ccccc2)cc1/C=C/c1ccc(O)c2c(O)cccc12",2.22871352756864]
[null,null,"Cc1cccc(-c2ccc(C)c(C)c2)c1",1.42035289902369]
[null,null,"C=CC/N=C(\\C=C\\c1ccccc1)c1ccc2cc(OC)ccc2c1",2.43888664186684]
[null,null,"Oc1cccc(-c2ccccc2)c1",1.31802315081854]
[null,null,"CC1=NC(c2ccccc2)c2ccccc2O1",2.80943088352914]
[null,null,"C/C=C\\C/C=C1\\OC(c2ccc3cc(C)c(CC)c(CC)c3c2)=CC[C@]23[C@H]([C@@H]2O)[C@H]13",5.20184977934452]
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[null,null,"C=C/C=C/c1ccc(Cc2cncc3sccc23)cc1-c1ccccc1",2.63403048846466]
[null,null,"COc1cccc(-c2ccc3cc4ccccc4c(C)c3c2)c1",1.84750326321493]
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[null,null,"C/C=C/C(/C=C/c1ccc(Oc2ccccc2)cc1OC)c1cccc(C)c1",2.92148839335979]
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[null,null,"CCCNC(=O)c1ccc2c3c(nc4scc1c42)N(C)C(C)C=3c1ccccc1Cl",3.45672370999239]
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[null,null,"C/C=C\\C(C)c1cc(-c2ccc(-c3c(C)cncc3Cl)cc2)ccc1OC/C=C/C",3.26655085931365]
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[null,null,"COc1c(O)cc(-c2csc(-c3ccccc3)c2)cc1CCCCc1ccccc1",2.29296616560532]
[null,null,"C/C=C/CCC/C=C/Cc1cccc2c1CC[C@H]1C[C@@](O)(c3ccccc3)CCC21",3.83099188786362]
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[null,null,"Cc1cccc(-c2ccccc2F)c1F",1.71098696495776]
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[null,null,"COc1ccccc1C(O)c1ccccc1",1.97445856967906]
[null,null,"C/C=C\\C=C\\c1cc(C2=C[C@H](CCCN)[C@@H]3C[C@H]23)c(OC)cc1Oc1ccccc1",3.93777089075727]
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[null,null,"COc1ccc2ccc(-c3ccc4c(C)c(O)ccc4c3)cc2c1",1.98825220198332]
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{"sheet":"Supplementary Figure 6a","index":12,"n_rows":957,"n_cols":4,"rows_kept":957}
[]
["Supplementary Figure 6a"]
["Binding affinity score",null,"Affinity score","Is hinge binder?"]
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