name,pred
O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2,0.0004029899719171226
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.0026156872045248747
FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,0.18628236651420593
COc1nccc(c1S(=O)(=O)O)C(F)(F)F,2.1465989163971244e-07
CCCC/C=C/C=O,0.0005591685767285526
O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1,0.8826066255569458
O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,0.9982337951660156
Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1,3.026894773938693e-05
ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.8511773347854614
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C,0.0020630788058042526
CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1,0.8579158782958984
CCCCON(C(=O)c1ccccc1)OC(=O)C,0.9977043271064758
Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.991051197052002
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O,0.12433937937021255
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.0007491878350265324
C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.9999300241470337
Cc1ccc(o1)C,2.0598340597643983e-06
NC(=O)CCCCC(=O)N,0.446679025888443
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O,0.8930010795593262
COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O,0.713708221912384
[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4,0.9999998211860657
CC(=O)/C=C/c1ccco1,0.0003037258284166455
CCCCCCCCCCCCc1ccccc1,5.281025551084895e-06
Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-],0.9400007128715515
Clc1nc2ccccc2nc1Cl,0.09314665198326111
CC(=O)[C@H](O)C,0.30880579352378845
O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,1.0261252100463025e-05
CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C,0.9999863505363464
COc1cc(ccc1OC)CC1CO1,0.9999498128890991
CN(c1ccc(cc1)/N=N/c1ccccc1)C,0.869798481464386
O/N=C/1\C=C/C(=N/O)/C=C1,0.7715978026390076
Nc1ccc2c(c1)cccc2,0.9963765144348145
Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,0.9559095501899719
Cc1cc(C)cc(c1)N,0.15695270895957947
CNc1ccc2c(c1C)nc(c(n2)C)C,0.9963061213493347
CC(C(=O)N(c1ccc(cc1)Cl)O)C,0.14259342849254608
CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,0.9808120727539062
O=Nc1ccccc1c1ccccc1,0.5024574398994446
O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C,0.9642532467842102
ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.8887205123901367
OCCCCCl,0.9999755620956421
Cc1ccc(cc1)N=NN(C)C,0.9875780344009399
Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1,0.9400060772895813
COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC,0.9761568307876587
OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,0.9998820424079895
CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C,0.15789572894573212
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,1.9564183162401605e-07
NCC(=O)O,0.00021778741211164743
[O-][N+](=O)c1cccc(c1)S(=O)(=O)O,0.29301750659942627
COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.9880045056343079
ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl,0.6045163869857788
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C,0.0018601538613438606
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.20033982396125793
C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C,0.0013644492719322443
ONc1ccc(cc1)N=O,0.9999998807907104
O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C,0.8980859518051147
CCCCCCC1OC1,0.0011220639571547508
c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,0.9281652569770813
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O,0.14951378107070923
Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C,0.9977372288703918
CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C,0.004098894540220499
OCCN(N=O)CCO,1.0
Nc1ccc(c(c1)C)c1ccc(cc1C)N,0.8314144015312195
CCCCON=O,0.9997581243515015
ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9999997019767761
ClCCN([P@]1(=O)OCCCN1CCCl)CCCl,0.9998381733894348
CCN(N=O)CC,0.9968231320381165
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,0.9707130193710327
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3,0.9999998807907104
CCCOC(=O)C(=C)C,1.5598729078192264e-05
COc1cc(OC)c2c(c1)OC1C2C2OC2O1,0.8035717010498047
CCCCN(CC)CC,2.7064894769779357e-09
O[C@@H]([C@@H](C(=O)O)O)C(=O)O,8.91687705006916e-06
OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.9999173879623413
Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,6.251961167436093e-05
ONc1ccc(c(c1)[N+](=O)[O-])C,0.9671996235847473
Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO,0.014403407461941242
O=NN1CCc2c(C1)cc(c(c2)OC)OC,0.17029742896556854
Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O,0.9999613761901855
CNP(=O)(N(C)C)N(C)C,0.2868897318840027
CCCCCCCCCCCCCC(=O)O,3.1672410472083357e-08
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,0.9211896657943726
CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C,7.922689110273495e-05
[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2,0.7192287445068359
BrCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.9922024607658386
COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,4.342114334576763e-05
ClCC(=O)Nc1snc2c1cc(Cl)cc2,0.9959262013435364
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.2049628496170044
CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C,0.0005165587645024061
Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,0.5679447650909424
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,5.5564822105225176e-05
COc1ccc(c(c1)OC)N,0.8363072276115417
c1ccc2c(-c3ccccc3C3C2N3)c1,0.9997385740280151
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O,0.9999961853027344
COC(CCOC(=O)C)C,0.40508317947387695
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl,0.0006850679637864232
[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,0.9578868746757507
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C,0.04635008051991463
COc1cc(ccc1O)C[C@H]1CO1,0.9999362230300903
Nc1cc([N+](=O)[O-])c(cc1C)N,0.9802283048629761
Fc1cccc(n1)F,0.7804192304611206
C([C@@H]1OC1)C[C@@H]1OC1,1.0
Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,0.994925320148468
CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC,0.42253121733665466
OCc1ccc(cc1[N+](=O)[O-])N,0.8468284606933594
COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0.007852442562580109
Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2,0.36900433897972107
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC,4.6556022425647825e-05
Cc1ccc2c(c1)c(C)c1c(c2C)cccc1,0.9274102449417114
CNCC(=O)O,6.558483619301114e-06
O=C(Nc1snc2c1cccc2)Nc1ccccc1,0.4454953074455261
CC(CC1NC(=O)CNC1=O)C,0.005030972883105278
CCOCCOC(=O)/C=C/c1ccc(cc1)OC,0.06747661530971527
Clc1ccc(cc1)S(=O)O,0.00010376064165029675
OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.0002194866829086095
NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N,0.003237418131902814
OCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.3950963318347931
OC(COc1ccc(cc1)NC(=O)C)CNC(C)C,0.008207562379539013
CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,0.12464775890111923
O=Cc1ccc(cc1Cl)Cl,1.812432128645014e-05
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.0631091445684433
Cc1ccc(cc1)O,1.1137587534904014e-05
NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl,0.028431927785277367
CC(=O)C(Cl)(Cl)Cl,0.9991970062255859
CN(c1nc(nc(n1)N(C)C)N(C)C)C,0.005921532399952412
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.10511185228824615
C=CC(=O)NCCC[N+](C)(C)C,0.0002289944386575371
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3,0.7912453413009644
N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,0.00027408407186158
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.2404893934726715
CCCC[C@@H](C(=O)O)CC,7.287115977305803e-07
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.6339092254638672
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,6.857656262582168e-05
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,0.20499205589294434
c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1,0.9962155222892761
CCOc1ccc(cc1)N,0.9997674226760864
BrCCOC(=O)C(=O)OCCBr,0.9476999044418335
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC,0.018114134669303894
c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4,0.9999895095825195
Nc1ccc2c(n1)n1ccccc1n2,0.7345471978187561
[O-][N+](=O)CCC(=O)O,0.023351285606622696
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2,0.09253440797328949
CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,5.200590749154799e-05
OCNC(=O)c1ccc(cc1)Cl,0.007324701640754938
c1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.9929512143135071
O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2,0.00015445673489011824
OCN=N,0.6524854898452759
Clc1c(O)cccc1Cl,0.002050951588898897
c1ccc2-c3c4c(-c2c1)cccc4ccc3,0.783706784248352
ON1C(=O)CCC1=O,0.3834134042263031
Cc1cccc(c1N)C,0.9999626278877258
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.04910845682024956
CCOC(=O)[C@@H](O)C,0.25737684965133667
CO[P@](=O)(NC(=O)C)SC,0.3862503468990326
CCC[C@H]([C@H](CO)CC)O,2.7410141001382726e-07
OC(=O)Cc1cccc(c1)[N+](=O)[O-],0.9836969375610352
Cc1ccc(cc1)/N=N/N(C)C,0.9875780344009399
Clc1cc(Cl)c(c(c1Cl)O)Cl,9.758497981238179e-06
CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,0.0002263315545860678
Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999924898147583
ClCc1c2ccccc2c(c2c1cccc2)C,0.9891454577445984
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,0.6471489071846008
O1COCOC1,0.9789584875106812
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,0.3122139573097229
Cc1nccc2c1[nH]c1c2cccc1.Cl,0.9569271206855774
c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2,0.03121018037199974
OC(CN=N#N)CN=N#N,1.0
CC/C=C/C=O,0.5529536008834839
O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1,0.0005215887213125825
[O-][N+](=O)c1ccc(cc1)COc1ccccc1,0.9598357081413269
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,0.1529763638973236
C=C1CC[C@H]2C[C@@H]1C2(C)C,4.291659479349619e-06
Clc1ccc(c(c1)C(=O)O)Cl,5.290157787385397e-06
Cc1ccccc1N=Nc1ccc(c(c1N)C)N,0.9867952466011047
O=NN(c1ccccc1)COC(=O)C,0.5665775537490845
[O-][N+](=O)c1c(C)ccc2c1cccc2,0.7373429536819458
c1ccc2c(c1)c(OC[C@H]1CO1)ccc2,0.9995624423027039
OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C,0.055208735167980194
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,0.9999791383743286
C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,0.9785782098770142
[O-][N+](=O)c1c2ccccc2cc2c1cccc2,0.38995838165283203
CCOCC,3.7769008486066014e-05
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,2.537266664148774e-05
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3,0.00556595716625452
CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3,0.008093639276921749
CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC,0.9482351541519165
C=COc1ccc(cc1)[N+](=O)[O-],0.9867757558822632
CC(=O)CC(=O)C,7.043912773951888e-05
OCC(CBr)(Br)C,0.3761490285396576
C1CCCCC1,1.1484752576507162e-05
ClC[C@@H](CBr)Br,0.9970399141311646
CSc1ccc(cc1C)OP(=S)(OC)OC,0.05852194502949715
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],0.7648928761482239
OC1OC(=O)C(=C1Cl)Cl,0.9999998211860657
On1nnc2c1cccc2,0.030606955289840698
O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3,0.06922481954097748
COc1ccc(cc1)C[C@@H]1OC1,0.9999990463256836
N#Cc1ccc2c(c1)nc([nH]2)N,0.7346032857894897
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,0.6471489071846008
[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-],0.9999715685844421
Oc1ccc(cc1)O,0.00018567609367892146
Nc1nc2c(n1C)c(C)cc1c2nccn1,0.9444935917854309
C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O,0.17081308364868164
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,4.015288084247004e-07
O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-],0.9774379730224609
Cc1cc2c(NC(=O)CCl)snc2cc1,0.9975533485412598
O=C1C=CC(=NC(=O)C)C=C1,0.012210823595523834
CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.999762237071991
ClCCN([P@](=O)(O)N)CCCl,0.9982101321220398
O=CC(=C(C)C)Cl,0.9999396204948425
Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl,0.005762914195656776
Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O,0.31647270917892456
OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C,0.0005990559584461153
CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC,2.2643867851002142e-05
CCCCCCCCCCCC(=O)NCCO,0.0008230327512137592
COC(=O)C1=CCCN(C1)C,0.14842338860034943
CCCCCC(=O)N,0.012667541392147541
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,0.4771421551704407
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,0.9969766736030579
ClCCBr,0.8931722640991211
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.07951898872852325
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,0.9767392873764038
CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1,0.9361728429794312
CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,0.06968281418085098
[O-][N+](=O)[C@@H](CC)Cl,0.5466781258583069
O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],0.9992997050285339
C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2,1.8956507119582966e-06
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,0.9999902844429016
Nc1cc(N)c(cc1/N=N/c1ccccc1)C,0.9997838139533997
[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1,0.4627535939216614
O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3,0.4612599313259125
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-],0.3454830050468445
NNc1nnc(c2c1cccc2)NN,0.9963083267211914
Cc1cc(O)nc(n1)S,0.06491447985172272
OC1C2OC2c2c(C1O)ccc1c2nccc1,0.7053450345993042
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O,0.6339092254638672
CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C,0.9999553561210632
[O-][N+](=O)c1cc2c(N)snc2cc1,1.0
O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N,0.010400628671050072
Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br,0.00042722816579043865
C=CCOC[C@H]1CO1,0.9999977350234985
ClCCCN(COC(=O)C)N=O,0.9810560941696167
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2,0.0008903667330741882
C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0.4730852246284485
O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1,0.9586613774299622
O=NN(C(C(=O)C)OC(=O)C)C,0.9999755620956421
ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl,0.39662766456604004
OC(=O)[C@H](CC[S@](=O)(=N)C)N,1.147727198258508e-05
Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2,0.9951974153518677
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,4.8706871893955395e-05
c1ccc(cc1)c1ccccc1OC[C@H]1CO1,0.9997048377990723
CC(Cc1ccccc1)N,0.0008863336406648159
CCOS(=O)(=O)OCC,0.601935863494873
OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,2.0225445496180328e-06
O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0.0003294598718639463
ONc1cc(ccc1C)[N+](=O)[O-],0.8769000172615051
O=S1CCOC(=C1C(=O)N)C,0.37266555428504944
Cc1ccc(c(c1)O)O,0.45679378509521484
CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.0019770271610468626
Nc1ccc(cc1)S(=O)(=O)N,0.021513264626264572
[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2,0.9999998807907104
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,0.0002142554149031639
O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2,0.11520852148532867
Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2,0.9853911399841309
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-],0.9945120811462402
COc1ccccc1N,0.9521148800849915
CCCCCCCCCCCCOS(=O)(=O)O.[Na+],1.721557964629028e-05
COc1ccc(c(c1)OC)N.Cl,0.8363072276115417
Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,0.0008810339495539665
ClC(=O)c1ccc(cc1)C,0.6237642168998718
OC(=O)C1NCc2c(C1)c1ccccc1[nH]2,7.029286643955857e-05
CCCCN([N+](=O)[O-])CCO[N+](=O)[O-],0.9999949336051941
CC(C(=O)OC)CN=N#N,1.0
CCOC1=CC(=O)C(=CC1=O)NC(=O)C,0.18885007500648499
[O-][N+](=O)c1ccc(c(c1)N)N,0.9999951124191284
Nc1ccc(c(c1C)N)/N=N/c1ccccc1,0.9921167492866516
[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N,1.0
CNC(=O)NC,0.2903851568698883
OC(=O)Cc1ccccc1[N+](=O)[O-],0.8627035021781921
CNC[C@@H](c1ccc(c(c1)O)O)O,0.0023714774288237095
O=C(C(=O)c1ccccc1)c1ccccc1,0.014728004112839699
OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.001022904645651579
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],0.9603010416030884
COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC,0.5873196721076965
Clc1cnc2c(c1C)cccc2,0.6510749459266663
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.005675284657627344
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.010005163960158825
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3,0.9707130193710327
CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9586225748062134
OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O,0.9661647081375122
CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O,0.002669071778655052
CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C,0.00013809558004140854
O=Nc1cc2OCOc2cc1O,0.3126733601093292
Cc1cccc(c1)N.Cl,0.010303319431841373
OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C,0.9953069686889648
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0.9999992251396179
C[Si](N[Si](C)(C)C)(C)C,0.03496304526925087
COc1ccc2c(c1)sc(n2)N,0.9999993443489075
Cc1ccc(cc1)Br,5.328652008529389e-08
C[n+]1cccc(c1)C(=O)O,0.00011826696572825313
OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,0.985418975353241
OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1,0.007762070745229721
C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1,0.9670893549919128
COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C,0.13210900127887726
NCCCCCCN,0.04591720923781395
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC,0.9291934967041016
Clc1cccc(n1)C(Cl)(Cl)Cl,0.7998243570327759
OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.8261831402778625
c1ccc2c(c1)c(ccc2)C[C@H]1CO1,0.9958887100219727
OC(=O)C=C,4.912899839837337e-06
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,0.004699272103607655
COP(=O)OC,0.5676323175430298
CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,0.09333042800426483
O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N,0.9947901964187622
Nc1ccc(cc1)N,0.9847965240478516
ONC(=O)c1ccc2c(c1)cccc2,0.9869899749755859
C[C@@H]1O[C@H]1c1ccccc1,0.008001791313290596
Oc1ncc(c(n1)O)F,0.04637020081281662
c1ccc2c(c1)Sc1c(N2)cccc1,0.5686565637588501
CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,0.5811924338340759
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2,0.9925856590270996
CCc1cc(cc(c1N)CC)c1ccccc1,0.5065953731536865
FC(c1ccccc1)(F)F,0.007360623683780432
[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1,0.9998357892036438
O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,7.666784222237766e-05
N1CCNCC1,1.7776999811758287e-05
Cc1cnc(c(n1)C)C,0.46822381019592285
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.03608877956867218
[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F,0.9874306917190552
O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C,0.2499910295009613
Cn1nc(c(c1)C(=O)O)C(F)F,0.00015684058598708361
Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],0.9996970891952515
OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1,3.975136860390194e-05
C1OCCO1,0.6570497155189514
OC(=O)CBr,0.722508430480957
CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C,0.9999967813491821
OC1=NS(=O)(=O)c2c1cccc2.[Na+],0.001592701650224626
Cc1cccc2c1c1cc3ccccc3cc1cc2,0.991219699382782
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C,0.005645380355417728
CCCCOC(=O)c1cccc2c1nccc2,0.001965726027265191
OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,0.0007491947617381811
CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C,0.43634095788002014
Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N,0.9993440508842468
CCN1CCNC(=O)C1=O,0.5439385175704956
COCCOC(=O)C,0.7518081665039062
Nc1ccc2c(c1)nc1c(n2)c(N)ccc1,0.9935676455497742
N[C@H](C(=O)O)CCC(=O)NNc1ccccc1,0.5453299283981323
CCOc1ccc(cc1)N=O,0.9822680354118347
N#N=Nc1nc2c([nH]1)cccc2,0.9999985694885254
BrCC(=O)c1cccc(c1)OC,0.3931603729724884
CCOC(=O)c1ccccc1C(=O)OCC,0.26292163133621216
Nc1ccc(cc1C)c1ccc(c(c1)C)N,0.9992679357528687
NCC1(C)CC(N)CC(C1)(C)C,6.269128061830997e-05
CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC,2.2222971892915666e-05
NCCNC(=O)c1ccc(cn1)Cl,0.5293194055557251
ICCc1ccc(cc1)OCc1ccccc1,0.32155898213386536
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],0.25415581464767456
OCCc1ccccc1[N+](=O)[O-],0.7198660373687744
Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],0.9999998807907104
[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-],0.9953752756118774
Cc1ccc2c(-c3ccccc3C2C)c1,0.8773139715194702
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.05886366218328476
CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,0.9954804182052612
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.03826246038079262
OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.25234082341194153
CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],0.0009857465047389269
O=CN(c1ccc2c(c1)cccc2)O,0.7086395025253296
Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C,1.9821564478661458e-07
C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1,0.7316745519638062
c1cnc2c(c1)C1OC1C=C2,0.9598537683486938
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.4171856939792633
CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C,1.0
COc1cc(N)ccc1C,0.9792293310165405
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3,0.9994478225708008
CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C,0.34990745782852173
COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C,2.7305674166200333e-08
OC(=O)CCCC[C@H]1SSCC1,3.622380290835281e-06
CNC(=O)Nc1ccc(cc1)Br,7.2878710852819495e-06
c1ccc2c(c1)ccc1c2cccn1,0.9853150248527527
Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3,0.9870940446853638
N#Cc1ccccc1[N+](=O)[O-],0.5842359066009521
Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7588924765586853
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,0.0010435726726427674
Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,0.9995273351669312
CCCCCON=O,0.9999954104423523
CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC,0.097051702439785
ONc1ccc2c(c1)cccc2,0.8294323682785034
CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],0.8024197816848755
O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,0.9999606013298035
COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-],0.0008209847146645188
OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-],0.999970555305481
ONC(=O)Cc1cn(cn1)N=O,0.9767282605171204
Nc1ccc2c(c1)cc1c(c2)cccc1,0.99995356798172
CCOS(=O)(=O)c1ccccc1,0.9605372548103333
CC(=O)Nc1ccc(cc1)C(=O)O,9.758053784025833e-05
Oc1ccc(c2c1cccc2)O,0.18010732531547546
OC1C=Cc2c(C1O)ccc1c2nccc1,0.7811525464057922
Cc1cccc2c1cccc2,0.3288303017616272
[O-][N+](=O)c1nc2c([nH]1)cccc2,0.9999103546142578
OCc1c(N)cccc1[N+](=O)[O-],0.5136361718177795
BrC(C(Br)(Br)Br)Br,0.21700529754161835
Clc1nnc(c(c1)O)c1ccccc1,0.004596437327563763
CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C,0.7508484721183777
OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.9996870756149292
OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO,0.976410984992981
NCCS(=O)(=O)O,0.39375409483909607
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.003095043357461691
OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N,0.1517634093761444
[O-][N+](=O)CC,0.000947696331422776
Clc1ccc(cc1)CC1OC1,0.9999998807907104
OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O,0.013062047772109509
c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3,0.9990213513374329
S(Cc1ccccc1)Cc1ccccc1,0.0002547604381106794
OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-],0.4010981619358063
c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1,1.0
CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.999998927116394
COc1ccc(cc1)[Se]c1ccc(cc1)OC,0.46813851594924927
OC(=O)c1cc(Cl)cc(c1)Cl,3.156107197810343e-07
COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,0.9718111157417297
CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC,0.9976211786270142
CNc1ncnc(c1)Oc1ccc(cc1)N,0.4045593738555908
O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,2.6747200536192395e-05
CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C,0.0039355396293103695
CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC,0.0003886979538947344
ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl,1.89881757250987e-05
CCCCCCCCCc1ccc(cc1)O,3.661601567728212e-06
CCc1cnccn1,0.008090496063232422
CCN(C(=O)N)N=O,0.9960620999336243
O=C(C1(C)OC1)Nc1ccccc1,0.9999438524246216
[N-]=[N+]=NCCC(C(=O)O)N,1.0
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1,0.9988939166069031
ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl,0.40992432832717896
CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C,0.020392270758748055
CNc1c(C)cc2c(c1N)cccn2,0.1412743180990219
CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,1.171139047073666e-05
CCc1c(Br)c(Br)c(c(c1Br)Br)Br,0.0007152346079237759
CCCCN([C@H](OC(=O)C)CCC)N=O,0.999799907207489
Cc1cc(ccc1N=Nc1ccccc1)N(C)C,0.6260284185409546
OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,0.13417771458625793
COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.005986703559756279
Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4,0.9763723611831665
Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl,0.77823805809021
COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O,0.6629847288131714
CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC,0.9602971076965332
O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3,0.5525609254837036
c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1,0.7613792419433594
CCCC(=O)OCC,1.9403396436246112e-05
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl,0.10899076610803604
CC(=O)C=C,0.5053080916404724
OCCS,0.0004441141209099442
OC(=O)c1ccc(cc1N)S(=O)(=O)C,0.005362755618989468
CCOC(C)(C)C,4.513827533969561e-08
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.9996870756149292
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1,0.810788631439209
CC(C(=O)Nc1ccccc1)Br,0.3224530816078186
CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O,0.8031274676322937
O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,6.5412918957008515e-06
COC(=O)c1ccccc1N,0.22234387695789337
O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.002241106005385518
OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C,0.012167958542704582
CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C,0.012704648077487946
O1C[C@H]1c1ccc(cc1)c1ccccc1,0.9999967813491821
O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C,0.7067117094993591
CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C,0.8465594053268433
CC(=O)Nc1ccc(cc1)Sc1ccccc1,0.43048810958862305
Fc1ccc(c2c1ccc1c2cccn1)F,0.8649328947067261
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O,0.8129973411560059
OC(COc1ccccc1C1CCCC1)CNC(C)(C)C,3.3883272863022285e-06
[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1,0.9166266322135925
C[C@H](CCl)O,0.998112678527832
OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O,0.006447351537644863
O=NN(Cc1cccc(c1)Br)C,0.5534430146217346
Nc1cccc2c1nc1cccc(c1n2)N,0.8466699719429016
CCN=NC(OO)(C)C,1.0
Clc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9751132726669312
Nc1ccccc1,0.00812720600515604
Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,0.010576358065009117
COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-],0.6763595938682556
O=Cc1ccc(cc1)O,0.00023381369828712195
Clc1ccc(c(c1)[N+](=O)[O-])Cl,0.24258561432361603
OC(=O)C(Cl)(Cl)C,1.0598248991300352e-05
N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,0.00204184977337718
C=CCN1C2C1c1ccccc1-c1c2cccc1,0.8496962785720825
NC(=O)CN1C[C@@H](CC1=O)O,0.7804797291755676
Cc1cc(C)nc(n1)N,0.00012845410674344748
CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C,0.7776327133178711
O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1,7.653324018974672e-07
COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1,0.8993026614189148
COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.999946117401123
BrC(=C)C(=O)C,0.964194655418396
Cc1cc2ncccc2c2c1n(C)c(n2)N,0.9997865557670593
CN(C)C,0.0007439018809236586
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O,0.9984720945358276
O=c1cn[nH]c(=O)[nH]1.OCCNCCO,0.0003067774523515254
N#C/C=C/C#N,7.0625437729177065e-06
[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.23550312221050262
O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,2.942607352451887e-05
OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C,0.7693269848823547
COc1ccccc1/N=N/c1c(O)ccc2c1cccc2,0.9692485928535461
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O,3.332159508318e-07
O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1,0.0011113674845546484
Cc1ccc(cc1)CC[C@@H]1OC1,0.9970470666885376
[O-][N+]1(C)CCC(=CC1)c1ccccc1,0.008120455779135227
Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N,0.9914962649345398
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.7994543313980103
CCC/C=C(\C=O)/CC,6.022132765792776e-06
C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0.09238077700138092
Cc1ccc(o1)C=O,0.4661056101322174
CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.6492339372634888
ClCCNC(=O)N(CCCl)N=O,0.9999996423721313
Oc1cc(O)c2c(n1)cccc2,0.35805991291999817
[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.8375102877616882
Clc1ccc(cn1)Cl,0.006527873687446117
C[n+]1c2ccccc2c(c2c1cccc2)N,0.9955984354019165
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1,2.1961088350508362e-05
O=C1CCCCCCCCCCCCCCO1,0.01111898198723793
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.9009389973234647e-07
O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1,0.516428530216217
O=NN(Cc1ccc(cc1)C)C,0.9784698486328125
C[n+]1c2ccccc2cc2c1cccc2,0.9683094024658203
O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0.04122179374098778
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl,0.00016279732517432421
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C,0.9651490449905396
OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O,0.9992809295654297
C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O,0.01282262522727251
CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C,0.9971197843551636
CC(COS(=O)(=O)C)C,0.9989899396896362
CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,0.5876862406730652
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.015169824473559856
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C,0.9942113161087036
CC(COC(=O)CCCCC(=O)OCC(C)C)C,0.23679094016551971
CC(C1CCC2(CC1)OC2)(C)C,4.600844840751961e-05
CN(CCN(c1ccccn1)Cc1cccs1)C,4.455571615835652e-05
CCCCCCCCCCCCCO,4.082554294626561e-09
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+],0.9548259973526001
CCCCCCCCCCCCCCCCCCO,7.009460318840866e-07
Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,1.0413081326987594e-05
S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.9998670816421509
CCC(=O)N(c1ccc2c(c1)cccc2)O,0.907983124256134
CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1,0.007239238824695349
COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1,0.13107025623321533
OCCN(C(=O)Nc1ccccc1)C,0.04585372656583786
OC(=O)CC(C(=O)O)N,1.9854116544593126e-05
[O-][N+](=O)c1cccc(c1C)N,0.947729766368866
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O,0.9259649515151978
COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.8292091488838196
OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+],0.9955019950866699
O1[C@@H]2[C@H]1c1cscc1-c1c2csc1,0.9987087249755859
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,0.00763209443539381
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1,0.9605108499526978
CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,0.0024442491121590137
Oc1ncc(c(c1)C(F)(F)F)C(=O)O,8.803630771581084e-05
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl,0.9999025464057922
OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC,0.9299939870834351
CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C,0.983694851398468
O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C,0.009549946524202824
CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C,0.9407283067703247
FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F,0.8768042325973511
Nc1ccc2c(c1)scn2,0.5227595567703247
CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3,0.17486964166164398
Nc1cc(N)c(cc1N=Nc1ccccc1)C,0.9997838139533997
O=Cc1cccc(c1Cl)Cl,0.0888882726430893
[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],0.996253490447998
Clc1ccc(c(c1)Cl)C(=O)Cl,0.23438198864459991
c1ccc2-c3c(Cc2c1)cccc3,0.008884456939995289
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.49440503120422363
Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,1.583415360073559e-05
Oc1ccccc1/C=N/c1snc2c1cccc2,0.5077246427536011
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl,0.999911904335022
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.015935437753796577
C=Cc1ccncc1,1.5037743423818029e-06
c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1,0.9992486834526062
CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O,0.5291288495063782
COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC,0.01348258275538683
CC(=O)c1ccc([nH]1)[N+](=O)[O-],0.972724437713623
Nc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9999704360961914
OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,0.0015851834323257208
CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,0.020898839458823204
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,7.986037644513999e-07
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,0.09008099138736725
COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.9990842938423157
CNC(=O)ONC(=O)C,0.9981881976127625
C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,0.004538494162261486
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.19705606997013092
COS(=O)(=O)C,0.39608874917030334
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,0.9572960138320923
Cc1ccc2c(c1)cccc2,0.000465454941149801
O=Cc1ccc2-c1cc(ccc2C)C(=C)C,0.8438930511474609
CCOP(=O)(OCC)OCC,1.4086444934946485e-05
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,0.9874803423881531
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,0.03960452601313591
Clc1nncc2c1cncc2,0.004033360164612532
CN(N=Nc1ccc(cc1)C(=O)O)C,0.004215705674141645
CN[C@H](Cc1ccccc1)C,4.1215540136363416e-07
[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O,0.5178425312042236
NC(C(=O)O)CSC(C(F)F)(F)F,0.00019413848349358886
CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1,0.030569100752472878
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C,0.4143223762512207
Nc1ccc(cc1Cl)C(F)(F)F,0.0004053038137499243
O=c1c2cccc3c2c2c1cccc2cc3,0.8740825653076172
[O-][N+](=O)c1cccc2c1nccc2,0.8611992597579956
CN(C(=S)SSC(=S)N(C)C)C,0.6009891629219055
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4,0.9999895095825195
CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,0.0001839774486143142
N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-],0.0033705115783959627
[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2,0.9202146530151367
COc1cc(CNC(=O)C(Br)C)ccc1OC,0.9978501200675964
CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0.007359392940998077
[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O,0.9999997019767761
C1CCC(CC1)NC1CCCCC1,2.150647560483776e-05
NC(C(=O)O)CCS/C(=C/Cl)/Cl,0.7210776209831238
c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3,0.9975193738937378
Clc1cncc(c1)Cl,7.516285336350848e-07
CC(=O)Nc1ccccc1C,0.4735027253627777
CCOCCOC(=O)/C=C\c1ccc(cc1)OC,0.06747661530971527
O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O,0.005577096715569496
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,1.485657662669837e-06
CCc1ccc(cc1)[N+](=O)[O-],0.8309119343757629
Cc1cccc(c1)[N+](=O)[O-],0.42880645394325256
COP(=O)(NC(=O)C)SC,0.3862503468990326
CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2,0.9346674084663391
Oc1ccc(cc1)Cl,7.991928896444733e-07
O=CCCC(N(C(=O)OCC)N=O)c1cccnc1,0.571216881275177
CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC,0.009711643680930138
COc1ccccc1N.Cl,0.9521148800849915
O1Cc2c(C1)cccc2,2.9216249686214724e-07
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I,0.9742001295089722
COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O,0.826245129108429
CC1(CO1)C=C,4.837643791688606e-05
ClCCN(P1(=O)OCC(=O)CO1)CCCl,0.9998900294303894
ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl,1.0
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0078049153089523315
Nc1nc2c(s1)ccc1c2cccn1,0.7735782861709595
CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-],1.0
OC1C=Cc2c(C1O)ccc1c2cccn1,0.575836181640625
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3,0.9938815236091614
O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O,0.00206643994897604
Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,0.029425079002976418
C[C@H](C(=O)Nc1ccccc1)Br,0.3224530816078186
Fc1ccc2c(c1)sc(n2)O,0.05059833452105522
COP(=S)(OC)OC,0.07947975397109985
O1CCOCCOCCOCCOCC1,0.08636482805013657
CN(N=O)CCCC,0.9999998807907104
CCCCC/C(=C/c1ccccc1)/C=O,0.0010790076339617372
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-],0.0002533638325985521
COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC,0.37278032302856445
CC(C(O)C)O,0.0022999043576419353
O=NN(CC(=O)C)C,0.9997269511222839
COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-],0.4732140600681305
[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C,0.7120140194892883
NNc1nncc2c1cccn2,0.9989099502563477
CC1(CO1)C(=O)N,0.9999979138374329
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.9248924255371094
CCOC(=O)C(Br)C,0.9999974370002747
Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N,0.9732728004455566
Nc1ccc2c(-c3ccccc3C2)c1,0.9999508857727051
Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1,9.477868297835812e-05
OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.05602603033185005
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.001276597147807479
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC,0.9999173879623413
CCCC(=O)OCCC(C)C,1.1908279702765867e-05
Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],1.0
OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2,0.9790355563163757
BrCCCCBr,0.8117207288742065
Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C,0.5565344095230103
CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C,0.00046569426194764674
OCc1ccnc2c1cccc2,0.056405890733003616
Fc1cc2cccnc2c2c1cccn2,0.8503111600875854
C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2,0.999789834022522
Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1,0.9981956481933594
CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,0.044723473489284515
COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C,1.0721265425672755e-05
ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl,0.9893898963928223
O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.9999796152114868
O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.0001010003179544583
O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,0.9594233632087708
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,0.01266519259661436
CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],1.0
BrCC(CBr)Cl,0.9852538108825684
Clc1cc2ccccc2c2c1cccc2,0.47191619873046875
Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O,0.9995155334472656
CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1,0.00085533905075863
[O-][N+](=O)c1ccc(c(c1)C)N,0.998144268989563
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+],0.9119850993156433
O=C=Nc1cccc(c1C)N=C=O,0.5149886012077332
O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O,0.6342663764953613
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0003200079081580043
ClC=C(C)C,0.633574366569519
C/C=N/N(C=O)C,0.8100288510322571
Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2,0.0003604576922953129
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1,0.9999850392341614
Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O,0.9796045422554016
c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1,0.9448922872543335
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,0.9937499165534973
CCCCC#N,2.4002167364756133e-08
NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,0.9878193736076355
CC([N+](=O)[O-])(Cl)Cl,0.9981185793876648
S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4,0.8792444467544556
CSCCC(C(=O)O)N,0.0807802677154541
Clc1ccc(cc1)C(Cl)(Cl)Cl,0.9964668154716492
CCC(=O)Nc1snc2c1cccc2,0.030328523367643356
COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,0.9978090524673462
Clc1ccc(cc1)Br,2.2239464669837616e-07
CCNc1nc(O)nc(n1)NC(C)(C)C,0.0003519867022987455
[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl,0.9999394416809082
CCCCCCCCCC,2.4830906220074667e-09
COC(=O)C1(OC1(CC)C(O)C)C(=O)N,0.9161704778671265
CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,0.5811924338340759
Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.0009925795020535588
CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1,0.9838067889213562
OCNC(=O)CCl,0.8155897259712219
NC(=O)N/N=C/C(=O)O,0.9950868487358093
COc1cc(OC)c(cc1C1OC1C)OC,0.5522834062576294
[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1,0.9643731117248535
C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O,0.049064524471759796
BrC[C@H]1CO1,1.0
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N,0.000139443960506469
OCCN(c1ccc2c(c1)cccc2)CCO,0.5097228288650513
CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C,0.9425632357597351
O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O,0.9967643022537231
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C,0.5901908874511719
O=C/C=C\c1ccccc1OC,0.0017971035558730364
O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C,0.007183256093412638
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.004769849590957165
Clc1cccc(c1)NC(=O)N(C)C,0.009326950646936893
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C,0.10983641445636749
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C,0.5345773100852966
OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1,0.9666064381599426
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2,0.9985389709472656
Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br,8.401043305639178e-05
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,3.017203744093422e-05
C=CCOc1ccccc1OCC(CNC(C)C)O,0.0005993997328914702
Clc1ccccc1,0.002664415165781975
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C,0.19705606997013092
CC(=C)C(=O)O,1.8087378705899937e-08
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.0009630615822970867
Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C,0.9970098733901978
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,0.00020019318617414683
CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,0.5988949537277222
CC(=C)C(=O)OC(C)(C)C,0.00020395634055603296
CCCCCCCCCCCCCCCCCC1=NCCN1CCO,0.0037417891435325146
COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC,0.017152000218629837
Nc1ccc2c(c1)c1ccccc1[nH]2,0.9998189806938171
COc1ccccc1O,0.14032915234565735
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,0.6419856548309326
NCCCN(C)C,0.22736909985542297
COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9643548727035522
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3,0.9994422793388367
CC(=O)N[C@H](C(=O)O)CSCCCl,0.9976804852485657
NC(=O)N(c1ccccc1)c1ccccc1,0.156235009431839
CCCCCCCC[C@H]1CO1,0.0005570256034843624
C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,0.9841804504394531
O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C,0.004189821891486645
CC(CN(CC(C)C)N)C,0.567888617515564
C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,0.9785782098770142
Oc1cccc(c1)[N+](=O)[O-],0.46857190132141113
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,0.968610942363739
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N,0.6026259064674377
CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,0.0007320673321373761
CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC,0.00015660861390642822
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9971033930778503
Oc1ccc(nn1)O,0.1377529799938202
Oc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9607748985290527
Cc1ccc(cc1)S(=O)(=O)OCC1OC1,0.999965488910675
C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0.9954370260238647
CCCCCCCC(=O)Cl,2.3393400624627247e-05
Nc1scc(n1)c1scc(c1)[N+](=O)[O-],1.0
c1ccc2c(c1)cc1c(c2)cccc1,0.6212090849876404
Nc1nc(N)c2c(n1)[nH]cn2,0.23571939766407013
O=C(c1ccccc1O)Oc1ccccc1,0.0013095904141664505
CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1.0
C=CCc1ccc(c(c1)OC)O,0.20521903038024902
NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O,0.010021878406405449
[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-],0.9999939203262329
CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1,0.3033834993839264
OCC[N+](C)(C)C,3.1966727875865075e-11
O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O,0.00027955122641287744
N#N=Nc1nc2c(n1C)c1cccnc1cc2,0.9957877397537231
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31,0.9985691905021667
OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3,0.04091579467058182
OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N,0.3097798526287079
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.1846219003200531
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O,0.0012667343253269792
Nc1cc2nc3cc(N)c(cc3cc2cc1C)C,0.9999990463256836
CSC(=O)c1cccc2c1snn2,0.8253715634346008
COc1nc(NC(=O)N)nc(c1)OC,0.08598630130290985
BrCC(C)(C)C,0.19359545409679413
CC(=O)OCc1cccc(c1)[N+](=O)[O-],0.29034730792045593
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl,0.9993025660514832
CNCCO,0.015058828517794609
Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br,0.9564791917800903
OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O,0.8942288160324097
O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1,0.7827152013778687
ONc1cnc2c(c1C)nc1n2cccc1C,0.9702082872390747
O=NN(C(=O)N)C,0.9999532699584961
OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.02842838130891323
O=c1[nH][nH]c(=O)c2c1cccc2,0.008847039192914963
O/N=C/C=N/O,0.9325254559516907
OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C,0.9703726768493652
ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9999827146530151
OC(=O)CCl,0.0253339521586895
O=NN1CCC[C@@H](C1)Cl,0.9999958276748657
c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3,0.9995990991592407
O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1,0.7901796102523804
CCOP(=S)(OP(=S)(OCC)OCC)OCC,0.20090970396995544
CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC,0.5387569069862366
OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,0.8754258155822754
O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1,6.020471846568398e-05
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.99517422914505
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C,0.7396809458732605
S=C1SSC2=NCCN12,0.6872267723083496
CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9936689138412476
CC(NC(C)C)C,7.642505079274997e-05
Cc1cc(ccc1/N=N/c1ccccc1)N(C)C,0.6653798222541809
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,0.8040429353713989
OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.693548858165741
CC(=O)OCc1c2ccccc2c(c2c1cccc2)C,0.9963476061820984
N#N=NCC(C(C(C(CO)O)O)O)O,1.0
Cc1cc(N)c(cc1N)C,0.626882791519165
COC(=O)CCCCC(=O)OC,0.30276691913604736
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,0.8880650401115417
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,5.872615292901173e-05
COc1ccc(cc1)/C=C/c1ccc(cc1)N,0.8291839361190796
ONc1ccc(cc1)/N=N/c1ccccc1,0.9999998807907104
[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1,0.9985716938972473
CSc1cc(SC)c(c(c1N)C)N,0.6657432913780212
CC(c1ccc2c(c1)ccc1c2cccc1C)C,0.9141260385513306
Cc1ccccc1c1nc2c(o1)cccc2,2.3945674911374226e-05
O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O,0.1268797069787979
CCN(N(N=O)O)CC,0.9999958276748657
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.639716386795044
CCCCCCCCCCSCn1cc[n+](c1)C,0.9664188623428345
OC(=O)C/C(=C\C(=O)O)/C(=O)O,1.4846928934275638e-05
ONc1ccc(cc1)C(=O)C,0.8976410031318665
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O,0.013497049920260906
C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O,3.909620005515535e-08
COc1c2cc3OCOc3cc2nc2c1cco2,0.7605038285255432
c1cc2ccc3c4c2c(n1)ccc4ccc3,0.9636168479919434
ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl,0.11920376867055893
Clc1ccc(cc1)C[C@@H]1OC1,0.9999908208847046
[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,0.844107985496521
CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2,0.0013254699297249317
C/C(=N\O)/C(=O)C,0.09595020115375519
OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.39419451355934143
COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O,6.786079893572605e-07
c1cnc2c(c1)C1OC1CC2,0.159398153424263
CC1CCCC2(C1(O)CCCC2)C,4.7216137318173423e-05
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-],0.9929171800613403
COc1ccc2c(c1)nc(n2C)N,0.9999958872795105
CC(OP(=O)(F)C)C,0.004132470116019249
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,0.005180171225219965
BrC1=C(Br)C(=O)OC1,1.0
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO,0.49303531646728516
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+],0.000664172344841063
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-],0.9861562848091125
NNC(=O)CN(c1ccc2c(c1)cccc2)C,0.4796125888824463
CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C,0.04047765955328941
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,7.082638262545515e-07
BrCC(c1ccccc1)Br,0.9964296221733093
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O,0.29095736145973206
BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C,0.5491385459899902
OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO,0.0637117549777031
CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C,0.9314272999763489
OC1C2OC2c2c(C1O)ccc1c2cccc1,0.8692685961723328
O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.9997220039367676
OC(=O)C(CCS(=O)(=N)C)N,0.002585199661552906
ClCC=C,0.9999765157699585
CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C,0.12172079086303711
CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,0.0029632814694195986
ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N,0.9999424815177917
O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C,0.9307092428207397
O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-],0.9996073842048645
O=NN1CN2CN(C1)CN(C2)N=O,0.7699740529060364
[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1,1.0
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2,0.9999896883964539
O=C1CCCC2=C1C(C)(C)C(C2(C)C)C,0.001115284627303481
O=C/C(=C(/C(=O)O)\Cl)/Cl,0.4481990933418274
O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C,0.0004327113856561482
CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C,0.07662378251552582
N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,0.9975011944770813
CCOC(=O)N,0.09915248304605484
COc1nccc(c1S(=O)(=O)N)C(F)(F)F,2.4023884179769084e-05
ClCC(=O)Nc1c(CC)cccc1CC,0.850546658039093
BrCCSC[C@@H](C(=O)OC)NC(=O)C,0.9995737075805664
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl,0.8435737490653992
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0001577625225763768
CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.9960330724716187
OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,1.3770406440016814e-05
CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0.08277179300785065
N#CCCC(=O)CCc1ccc(cc1)C(=O)O,1.4928087210819285e-08
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC,0.9999860525131226
C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO,0.004797250963747501
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.1564443269662661e-07
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC,0.0013867935631424189
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,0.17703600227832794
CC(=O)N(c1ccccc1C)O,0.3644833266735077
CCCCC/C(=C\c1ccccc1)/C=O,0.01123554352670908
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2,7.732150152151007e-06
CN(c1ccccc1)C,0.2141040563583374
Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+],1.1535487374203512e-06
[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl,0.9999992251396179
O=NN(C(=O)O/N=C(\SC)/C)C,0.9997321367263794
OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,0.9991142153739929
CCC=O,0.5036524534225464
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.0016084288945421576
Nc1nc2c(s1)cc(cc2)[N+](=O)[O-],1.0
NC(=O)NNC(=O)N,0.31833919882774353
O=C(c1ccccc1N)OCCc1ccccc1,0.20698869228363037
CC1=CC(=O)c2c(C1=O)cccc2O,0.5867940187454224
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.4022073745727539
COC(=O)C12OC2(C)C(OC1=O)C,0.9996727705001831
ONc1ccc(c(c1)C)C,0.9972363710403442
OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.7148936986923218
NC(=O)CNC(=O)C=N#N,0.999992847442627
[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1,0.9663216471672058
O=C(c1ccccc1)OOC(C)(C)C,0.17271080613136292
Cc1ccccc1N,0.22605307400226593
CCN(c1ccc2c(c1)oc(=O)cc2C)CC,0.13963916897773743
c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1,0.9846817851066589
Nc1cccc2c1c(N)c1c(n2)cccc1,0.9467462301254272
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.8758745193481445
O=C1CCCCC1=O,0.018642248585820198
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.8001124262809753
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O,0.6455278992652893
[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1,0.5804112553596497
CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C,0.45219945907592773
Nc1ccc(c2c1cccc2)N,0.972266674041748
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0.00010405461944174021
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC,0.7916513681411743
OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1,0.3171417713165283
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,0.0006403438746929169
C1=C[C@H]2[C@@H](O1)Oc1c2cccc1,0.19023650884628296
Nc1ccc(c(c1)S(=O)(=O)O)N,0.22312918305397034
Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9957477450370789
BrCCC(=O)N1CCN(CC1)C(=O)CCBr,0.9999821782112122
C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3,0.003053339896723628
O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F,0.8557114601135254
[O-][N+](=O)/C=C/c1ccccc1,0.6875680685043335
NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.288768493803218e-05
CCN(C(=O)N(C)C)N=O,1.0
NC(C(=O)O)CSC(=O)NCCCl,0.9998018145561218
COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,1.9838222215184942e-05
CCCCCCCCCCCCC=C,0.004233340732753277
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O,0.009982122108340263
N#CC(/N=N/C(C#N)(C)C)(C)C,0.0015936007257550955
OS(=O)(=O)O.COc1ccc(cc1N)N,0.9819280505180359
OCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.7243960499763489
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C,0.7689433693885803
CCOP(=S)(SCCl)OCC,0.18821653723716736
CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.2665259838104248
OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C,0.9989956617355347
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.017058465629816055
BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br,0.7880328893661499
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9999994039535522
c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3,0.9999130368232727
CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O,0.08543547242879868
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl,0.9732862710952759
c1ccc(cc1)c1ccc(cc1)c1ccccc1,0.2014646828174591
c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2,0.8950346112251282
CCSCCSP(=S)(OC)OC,0.00478105153888464
C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C,0.10818929970264435
ClC(c1ccccc1)(Cl)Cl,0.9989808797836304
COC(=O)c1ccco1,0.9344828724861145
O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0.66341632604599
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C,0.9584396481513977
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O,0.9411419630050659
n1ccc(cc1)c1ccccn1,0.5539098978042603
OC(=S)c1ccccc1,0.02420533075928688
CN(CC(=O)O)C.Cl,2.651667996289575e-09
CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1,0.9165909886360168
C[C@@H](c1ccccc1)CCc1ccccc1,0.0009564364445395768
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C,0.9823228120803833
CC(=O)NNc1ccccc1,0.9411860704421997
O=NN(C(=O)C)C,0.9999720454216003
Oc1cccc(c1)O,0.307268887758255
CC(=O)c1cccc2c1OC1(C2(C)OO1)C,0.9712874293327332
CCCN=NC(OO)(C)C,0.7458018064498901
O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,0.001106345676817
CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,0.9999834299087524
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,0.0008983380394056439
ClC/C=C\Cl,0.9999688267707825
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.0019955949392169714
COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.9452665448188782
[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.9992469549179077
C1N2CN3CN1CN(C2)C3,0.0071386732161045074
COc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.26585298776626587
Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,5.9381633036537096e-05
O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1,0.15795986354351044
Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C,0.2240978479385376
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,0.10274306684732437
CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0.00023841197253204882
[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+],0.2628660500049591
CCCCN(CC[C@H](O)C)N=O,0.999973475933075
OCc1ccc(cc1)Cl,1.3706197705687373e-06
Fc1ccccc1c1ccccc1,0.6906625032424927
Clc1cc(Cl)c(c(c1)Cl)N,0.29075294733047485
COc1ccc2c(c1)oc(=O)cc2CBr,0.13411898910999298
c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,0.9970556497573853
C[C@H](CN)O,0.2538681626319885
N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,0.9996641278266907
Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C,0.33217304944992065
NCCc1c[nH]c2c1cccc2,0.056301988661289215
Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2,0.9100505709648132
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3,0.999477744102478
CCOC(/C=C(\CCC=C(C)C)/C)OCC,0.18655379116535187
CCCNc1snc2c1cccc2,0.0001239580160472542
Oc1ccc2c(c1)cccc2O,0.1863737404346466
[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4,0.9857228994369507
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,0.8007925152778625
CCCOc1ccc(cc1N)N,0.7928555607795715
CN(C#N)C,0.002617219928652048
c1ccc2c(c1)cnnc2,0.008858864195644855
Cc1nc2c(s1)cccc2,0.3978962302207947
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C,0.04908093065023422
Cn1c(N)nc2c1cc1ccccc1n2,0.5727382898330688
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.9921320676803589
CS(=O)(=O)O,5.839503955940017e-07
CCN(c1ccccc1)N=O,0.7966933846473694
CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C,0.9972716569900513
CCCCCCCCCC=C,2.048771676754768e-07
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,8.403135325352196e-06
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N,0.0002791553852148354
CC(COC(=O)Cc1ccccc1)C,1.4139819768388406e-06
O=c1[nH]cc(cc1N)c1ccncc1,0.1206955537199974
O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1,0.9795513153076172
CC(=O)Nc1nc2c(n1C)ccc1c2cccn1,0.9903732538223267
Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,0.9999911189079285
Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2,0.862045168876648
O=CC1C=COC=C1,0.5030551552772522
CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C,0.9923312067985535
Brc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.00048420330858789384
COc1c2ccccc2nc2c1cco2,0.561865508556366
Oc1ccc2c(c1)nc(n2C)N,0.9320996403694153
Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O,0.03618305176496506
CNC[C@H](c1ccc(c(c1)O)O)O.Cl,0.11073128879070282
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O,2.0924953787471168e-05
Cc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9994854927062988
c1ccc2c(c1)c1ccccc1c1c2cccc1,0.8773471117019653
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,0.9218732118606567
Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O,0.002081336686387658
OC(=O)c1ccc(cc1)[N+](=O)[O-],0.560100257396698
NC(C(=O)O)CN=N#N,1.0
Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,0.5191158652305603
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC,1.0
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-],0.948703408241272
[O-][N+](=O)c1ccc2c(c1)cc[nH]2,0.9999498128890991
C[C@]1(OC1)c1ccc(cc1)c1ccccc1,0.9999921917915344
CSSC,0.18840378522872925
COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C,0.9689105153083801
CCNc1snc2c1cccc2,0.002392279915511608
OC(=O)/C=C\C1C(C1(C)C)C(=O)O,0.302735835313797
OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,0.0006683467654511333
Sc1[nH]cnc2-c1ncn2,0.7469598054885864
NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.9999923706054688
NS(=O)(=O)c1cccc2c1nccc2,0.17856809496879578
OC1c2ccccc2Oc2c1cccc2,0.0006711945752613246
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.9986199140548706
[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-],0.13699017465114594
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,5.564969001170539e-07
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.1711026672855951e-05
c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.9618657827377319
O=C(Nc1ccccc1C)CC(=O)C,0.013134799897670746
OC1CC(C)(C)N(C(C1)(C)C)O,0.6989188194274902
Nc1ncn[nH]1,0.00011765044473577291
OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1,0.21919532120227814
O=NN(C(=O)N)C[Si](C)(C)C,0.4133637547492981
ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C,0.9992925524711609
Nc1ccc(cc1N)c1ccc(c(c1)N)N,0.9990522265434265
CC(C(=O)O)N,0.00030463558505289257
[O-][N+](=O)c1ccccc1/C=C/c1ccccn1,0.4732886850833893
Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-],0.8311612010002136
CCCCCCCCC,3.105560040239652e-07
CCCCCCCCCCCCO,9.001366763072838e-09
O=C1NCCN1c1ncc(s1)[N+](=O)[O-],0.9999986886978149
O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1,0.0024440118577331305
[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C,0.0010908202966675162
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl,0.9470989108085632
C[Si](N=N#N)(C)C,0.3969620168209076
COCN(c1c(CC)cccc1CC)C(=O)CO,0.7395169138908386
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C,0.9971912503242493
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O,0.0032674602698534727
Cc1ccc(c(c1O)C)C,0.0019582114182412624
OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,4.1954086782425293e-07
Brc1ccccc1c1ccccc1,0.20297232270240784
Cc1ccc(cc1)OC[C@@H]1OC1,1.0
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.20473656058311462
Fc1ccc(cc1)C1OC1C(=O)c1ccccc1,0.3079630732536316
CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC,0.01290210522711277
Fc1cnc2c(c1)ccc1c2cccc1,0.9982479810714722
CC(=O)Nc1ccc(cc1)c1ccc(cc1)N,0.8153473734855652
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O,0.0019248832250013947
CNN=NC,0.9999517202377319
NNC(=O)c1ccncc1,0.3499065041542053
C[C@H](COC(C)(C)C)O,0.0003406690957490355
Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-],0.9999998211860657
O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-],0.9877145886421204
CCN(C(=N)N[N+](=O)[O-])N=O,0.9999831914901733
COc1cccc(c1)N,0.9457260370254517
Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9996927380561829
CC(S)C,0.09833422303199768
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,0.9962388277053833
Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.9638470411300659
O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1,0.0038843515794724226
O=C(OC(C)(C)C)CN=N#N,0.9969238042831421
Nc1ccc(c(c1)O)[N+](=O)[O-],0.022624824196100235
CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,0.9980684518814087
OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.7734917402267456
COS(=O)(=O)F,0.9969223141670227
[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,0.999622642993927
[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999998807907104
c1cc2ccc3c4c2c(c1)ccc4cnc3,0.8471609950065613
Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,0.5164756774902344
COc1c2OCOc2cc2c1nc1occc1c2OC,0.4878283441066742
COC(=O)c1occ(c1c1ccccc1)c1ccccc1,0.15636630356311798
OCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.5437052845954895
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.004425759427249432
CCCCCCCCCCCCCCCCCC(=O)O.[Li+],1.0203956435361761e-07
c1ccc2c(c1)c(OC[C@H]1CO1)ns2,0.8244649171829224
CC1=CC[C@H](CC1)C(=C)C,3.163870860589668e-05
Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1,0.7712123990058899
CC(=O)C(=O)C,0.20448584854602814
[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O,1.0
OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C,0.9642224311828613
ONc1cc[n+](c2c1cccc2)[O-],0.988581657409668
O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,2.939986552519258e-05
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,0.00010599799134070054
[O-][N+](=O)c1ccc(cc1)Sc1ccccc1,0.9999324679374695
BrCCOC(=O)C=C,0.9961776733398438
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.9999855160713196
ClCCN(CCCl)CCCl,0.9998356699943542
CC1CCCC1,6.466534252513867e-11
CCOc1nc(N)nc(n1)N,0.03220396488904953
C=CN=Nc1ccccc1,0.37980809807777405
CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3,0.2746410667896271
OC(CO)CN=N#N,1.0
O=Cc1ccc2-c1cocc2COC(=O)CC(C)C,0.7277855277061462
O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9961012601852417
COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,4.417593970629241e-07
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.569041387483594e-06
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1,0.9234737157821655
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O,0.04483406990766525
Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.0003719362139236182
CC1CS1,0.055672772228717804
C1CCC[C@H]2[C@@H](CC1)O2,1.1137476718658945e-08
OCCc1cn(c2c1cccc2)N=O,0.9985650777816772
CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,9.589228284312412e-06
COc1nsc2c1c(ccc2)[N+](=O)[O-],0.8814830780029297
COc1ccc(cc1N)NOS(=O)(=O)O,0.7610998153686523
NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1,0.9989221692085266
c1ccc(cc1)N=Nc1ccccc1,0.9994818568229675
CC(=CCC1CCCC1=O)C,5.998839469611994e-07
CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3,0.9980610609054565
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-],0.9593326449394226
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N,0.15947453677654266
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C,0.9880830645561218
CC(Br)Br,0.9087989926338196
OC(=O)C(F)(F)F,0.002130637876689434
Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3,0.31507524847984314
NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.0029851386789232492
CC1OC(C)OC(OC(O1)C)C,0.19414883852005005
COC(=O)C(=C)C,0.28115060925483704
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O,0.023995326831936836
O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.006054122466593981
Oc1ccc(c(c1Cl)Cl)Cl,0.12572315335273743
COc1ccc2c(c1)[nH]c1c2ccnc1C,0.9080600738525391
[O-][N+](=O)[CH-]C,4.572175384964794e-05
Nc1cccc(c1C)N.Cl.Cl,0.8779488801956177
COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9946732521057129
COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2,0.6820334196090698
CC(COS(=O)(=O)c1ccccc1)C,0.0005391306476667523
OCN1[C@H](O)[C@H](N(C1=O)CO)O,0.021920237690210342
O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O,0.001631860388442874
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C,0.9981877207756042
CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999961853027344
Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.9988651275634766
CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C,9.334454807685688e-05
O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1,0.5899637341499329
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-],0.9535591006278992
CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,0.0002944738371297717
Fc1cc2cccnc2c2c1nccc2,0.7441123723983765
Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O,0.19266335666179657
CC(CCNc1snc2c1cccc2)C,0.007435832172632217
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,0.711229145526886
Brc1cccc(c1)c1ccccc1,0.04056916385889053
Cc1cccc(c1N)C,0.26627492904663086
Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C,0.6060126423835754
O=C1C=C(N)c2c(C1=O)cccc2,0.5664867758750916
SCc1ccccc1,0.00010895486047957093
COc1cc(N)ccc1N,0.9708224534988403
ONc1ccc(cc1C)C,0.9858993291854858
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,4.060227183799725e-06
O=C1c2ccccc2C(=O)c2c1ccc(c2O)C,0.9569486379623413
c1ccc2c(n1)cnnc2,0.0006781175034120679
N#CCc1cn(c2c1cccc2)N=O,0.9999998211860657
Cc1cc(C)c2c(n1)cc(c(c2)C)N,0.9858760833740234
N#[N+]c1nc[nH]c1C(=O)N,0.5931867361068726
BrC(=C)C(=O)O,0.7121255993843079
C1CCc2c(C1)cccc2,0.00013084789679851383
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C,6.488646704383427e-06
CCCCCCCCCCCCCCCCCC(=O)O,1.0203956435361761e-07
O=C/C(=C/c1ccccc1)/C,0.01607033610343933
CC(=O)Oc1cccc2c1nccc2,0.0015973541885614395
NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl,0.9975011944770813
c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1,1.0
Brc1cc2cccnc2c(c1)C(=O)O,1.1461124813649803e-06
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9721367955207825
O[C@@H]1OC(=O)C(=C1Cl)Cl,0.9999165534973145
Oc1cc(Cl)c(cc1Cl)O,0.0014209463261067867
Cc1ccccc1N.Cl,0.22605307400226593
OC(=O)CCN=N#N,1.0
O=NN(Cc1ccc(cc1)[N+](=O)[O-])C,0.8444490432739258
CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C,0.01355117280036211
C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1,0.00036775466287508607
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O,0.1054454818367958
Cc1cccs1,7.950364670250565e-05
O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F,0.6223366260528564
C=C[C@@H]1C[C@@H]2C[C@H]1C=C2,2.333518750674557e-05
OC(=O)CS,9.851124559645541e-06
Oc1ccccc1,6.801081326557323e-05
CCc1cccc(c1NC(=O)C)CC,0.4637431204319
O/N=C/C(=O)Nc1ccccc1,0.6682451367378235
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.007065892219543457
CCCCN(CCC(=O)C)N=O,0.9999986886978149
CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C,0.9968212842941284
NC(=O)C=C,0.33822566270828247
CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-],0.08392013609409332
[O-][N+](=O)c1cc2ccccc2c2c1cccc2,0.9961149096488953
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC,0.0003159541520290077
[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1,0.9999998211860657
OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O,0.047991350293159485
CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC,0.7329796552658081
O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,1.924134630826302e-05
CCN(c1ccccc1)CC,0.008844038471579552
ONc1ncnc2c1ncn2Cc1ccccc1,0.978808581829071
OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1,0.3058263063430786
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.1236899271607399
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3,0.9964696168899536
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.7146746516227722
c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1,0.7221642136573792
FC(C(F)(F)F)C(F)(F)F,2.7591329853748903e-05
CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1,0.16385100781917572
O=Cc1ccccc1C,0.006626555230468512
ClCCN(P1(=O)OCCC(=O)N1)CCCl,0.9994827508926392
OC(=O)c1ccccc1C,1.3648218555317726e-07
CC(=O)C,0.19598351418972015
OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.9981449842453003
CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O,0.9970048666000366
COC(=O)c1ccc(cc1)C(=O)OC,0.25940030813217163
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C,0.6275371313095093
ON1C(C)(C)CCCC1(C)C,0.8699215650558472
O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2,0.7031296491622925
S=C=Nc1cccc2c1cccc2,0.20317454636096954
CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,0.9999896287918091
OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO,0.2681187689304352
O1CCN(CC1)SSN1CCOCC1,0.7316858172416687
CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,0.002758325543254614
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C,0.3868294656276703
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0013554183533415198
CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,0.09018026292324066
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4454172742262017e-05
COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O,0.6274488568305969
Oc1ccccc1c1ccccc1,0.5156350135803223
CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1,0.9972743988037109
CC(CCOC(=O)/C=C\c1ccccc1)C,0.013132641091942787
N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N,0.1666477769613266
ClC(=O)c1ccccc1,0.9953533411026001
CCCCCCOC(=O)c1ccccc1,1.4389290299732238e-05
OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N,0.27360934019088745
C/C=C/C=O,0.9991097450256348
OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1,0.7979856729507446
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1,1.0
Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl,0.0011132715735584497
CCOCC=O,0.23282906413078308
c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.14346721768379211
c1ccc(cc1)c1ccccc1,0.18385839462280273
CC(=O)ON(c1ccccc1C)C(=O)C,0.6529098153114319
C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,5.999446329951752e-06
CN(C(=O)c1cccnc1S(=O)(=O)N)C,3.506349699478051e-08
c1coc(c1)c1nc2c([nH]1)cccc2,0.38658055663108826
CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,0.9892409443855286
COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl,0.0017099963733926415
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC,0.06436263024806976
Sc1ccccc1,2.760657480394002e-09
c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1,0.9999520182609558
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.006541551556438208
COc1cccc(c1C(=O)N)OC,0.2731238305568695
COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,9.239125574822538e-06
S1CCSCC1,0.0007721825386397541
CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O,0.8032951354980469
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1,0.9986893534660339
OC(=O)C1OC1C(=O)O,0.4045336842536926
O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C,7.520423395135367e-08
CNC1Cc2cccc3c2c(C1)ccc3.Cl,0.9734643697738647
BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O,0.4647544026374817
Clc1ccc(cc1)SCc1ccc(cc1)Cl,0.40105825662612915
N#Cc1ccc(cc1)[C@]1(C)OC1,0.9999921917915344
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.011151676066219807
Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.61540687084198
N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.005070645362138748
Cc1ccc(cc1)/N=N/NCc1ccccc1,0.960187554359436
COc1ccc2c(c1)nc([nH]2)N,0.9532020688056946
C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O,0.2308332622051239
c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3,0.973161518573761
CNNCc1ccc(cc1)C(=O)NC(C)C.Cl,0.08046157658100128
CCOCCOCCOCC,0.15373091399669647
O=Nc1ccc(cc1)c1ccccc1,0.9999985694885254
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,0.027814269065856934
CNC(=O)Nc1ccc(cc1)C(C)C,0.16470134258270264
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,1.5741254173917696e-05
Nc1ccc(cc1)N.Cl.Cl,0.9360449910163879
OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5609272097094617e-08
CCCCOC(=O)CCC,0.003911760635674
CON(C(=O)Nc1ccc(cc1)Br)C,0.38161900639533997
O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2,0.3277735114097595
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C,0.8417376279830933
Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C,0.9667314291000366
COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1,0.04815305024385452
CC12OOC1Oc1c2cccc1,0.7986166477203369
O=C(Cc1ccccc1)OCc1ccccc1,0.02960626780986786
O1CCN(CC1)Sc1nc2c(s1)cccc2,1.0950592695735395e-05
Clc1cccc(n1)Cl,0.5949421525001526
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-],0.1769721359014511
Clc1ccc(c(c1)C)O,0.06470492482185364
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1,0.9999817609786987
Nc1cc(cc(c1O)Cl)[N+](=O)[O-],0.9990936517715454
Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O,0.9272281527519226
N#N=NCC(Cn1cnc2c1ncnc2Cl)O,1.0
Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O,0.5191158652305603
OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+],0.00031583968666382134
O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1,0.852819561958313
Brc1ccccc1,1.4147865385893965e-06
Oc1ccc(cc1)c1ccc(cc1)O,0.39075443148612976
Oc1cccc2c1c1ccc3c(c1cc2)cccc3,0.8367714881896973
CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C,0.004069878254085779
COP1(=S)OCc2c(O1)cccc2,0.035208992660045624
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O,0.2727118730545044
Cc1cc(ccc1N)N=Nc1ccccc1C,0.9826244115829468
NC(=O)c1c(Cl)ccc(c1Cl)O,0.2526951730251312
N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1,0.9999351501464844
[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-],0.4711853563785553
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2,0.9835746884346008
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F,0.6028054356575012
C[C@@H](c1ccccc1)N(C)C,2.0607210899470374e-05
CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.9981986284255981
OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,0.8013585209846497
CNC,0.010643292218446732
CCOP(=O)(N(C)C)C#N,0.00017471179307904094
NC(C(S)(C)C)C(=O)O,7.740758519503288e-06
O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-],0.9997631907463074
O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C,1.924134630826302e-05
Oc1cc2ccc3c4c2c(n1)ccc4ccc3,0.7111479043960571
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,0.7704929113388062
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,0.8451181650161743
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7690834403038025
Clc1[nH]c(=O)c(cc1Cl)Cl,0.8336798548698425
Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.8724722862243652
OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C,0.20356306433677673
OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O,0.0007598966476507485
Cc1cc(C)cc(c1)O,0.00044791161781176925
C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1,0.003046800848096609
NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,0.005812038667500019
CC(=O)OCc1ccco1,0.016838323324918747
ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl,7.85805459599942e-05
Clc1cc(Cl)c(cc1Cl)Cl,6.369158995767066e-07
O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.9340863227844238
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.9272488355636597
NNc1ccccc1[N+](=O)[O-],0.9977604150772095
C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C,4.773947148350999e-05
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-],0.9999570846557617
CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C,6.804386316616728e-07
Clc1cnc2c(c1)cccc2,0.015897363424301147
CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,0.00011518898099893704
NC(C(=O)OC(C)(C)C)CN=N#N,0.9999998211860657
COCCOCCOCCOC,0.5678776502609253
Nc1cccc2c1cccc2,0.9137026071548462
CCN(C(=S)SCC(=C)Cl)CC,0.4126041829586029
C=CC(=O)NC(CC(=O)C)(C)C,0.2319631278514862
N#N=Nc1nc2c(n1C)cccc2,1.0
c1ccc2c(c1)[nH]c1c2ccnc1,0.7490047216415405
NC(=S)NCC=C,0.7695409059524536
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5,0.9999691247940063
OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2,2.624280568852555e-06
O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-],0.9991496801376343
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O,0.00031548814149573445
CC(=O)/C=C\c1ccccc1,0.7237151861190796
CC1=CC(=O)CC(C1)(C)C,0.0004365521017462015
BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br,0.9990480542182922
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.2649534344673157
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0.00042047249735333025
Nc1ccc2c(c1)cns2,0.9999431371688843
O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-],1.0
O=C(c1ccc(cc1)Cl)NCOC(=O)C,0.1998165398836136
CNC(=O)NO,0.7792804837226868
BrCC(=O)Nc1ccc(cc1)C,0.9699000120162964
ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,0.9999925494194031
C=C1CC(=O)O1,0.9419223070144653
CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C,0.9972373247146606
Fc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.6756493449211121
NC(=N)NNc1ccc(cc1)N=NC(=S)N,0.9994251132011414
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1,0.824062168598175
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.022336486726999283
Nc1ccc2c(n1)[nH]c1c2cccc1,0.9880989193916321
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3,1.0
COC(=O)c1ccc(cc1)C=O,0.045347295701503754
O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O,0.0007858995231799781
Nc1cc(C)c2c(c1C)c1ccccc1[nH]2,0.9944816827774048
BrCc1c2ccccc2cc2c1c1ccccc1cc2,0.9991843104362488
O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,0.0008642224711365998
Cc1cccc2c1cc1c(c2)ccc2c1cccc2,0.9887307286262512
O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,2.643153948156396e-06
COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C,0.10571765899658203
O=C1C=CC(=O)O1,0.37350067496299744
OC(=O)c1ccc(c(c1)Cl)Cl,2.5115022594945913e-07
[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-],1.0
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O,0.048454463481903076
Clc1ccc(cc1)S(=O)C,2.9793847716064192e-05
[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O,0.9909921884536743
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N,0.5984922647476196
O=C1CCCO1,0.004135137889534235
Nc1ccc2c(c1)nccc2,0.6982568502426147
Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl,0.005872349254786968
C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C,0.5075088739395142
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,0.23640930652618408
c1ccc2c(c1)oc1c2cccc1,0.2012665718793869
OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O,0.21725447475910187
O=C(c1ccccc1)Nc1snc2c1cccc2,0.07966961711645126
OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,1.0
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,0.6543493270874023
CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.9998126029968262
[O-][N+](=O)c1cccc2c1cccc2C,0.9735648036003113
O=NN1CCCCCCC1,0.9998787045478821
ClC[C@H]1CO1,1.0
CCCCN(CC(OCc1ccccc1)CO)N=O,0.6086530685424805
Nc1ccc(cc1)/C=C/c1ccccc1,0.8420095443725586
OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C,0.8332324028015137
N#C/C(=C(/C#N)\N)/N,0.3978613317012787
CC(=C)[C@@H]1CC=C(C(=O)C1)C,0.0002588815987110138
O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,1.0
BrC(C1=C(Br)C(=O)OC1)Br,1.0
O=C=Nc1ccc(c(c1)N=C=O)C,0.4079214632511139
COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O,0.013354855589568615
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,5.814090854983078e-06
ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.9998782873153687
OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.798414409160614
CC(N)C,3.7314981454983354e-05
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O,3.2148909667739645e-07
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1,0.9999071955680847
COC=O,0.0661906749010086
COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4,0.049989353865385056
Fc1cnc2c(c1)cc(c1c2cccc1)F,0.8128935694694519
COc1ccc(cc1)C1OC1C,0.999930739402771
c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2,0.9999971389770508
ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O,0.2365020215511322
C1CC2CCc3c(C42C(C1)O4)cccc3,0.03510832041501999
CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C,0.8414865732192993
O=C1CCc2c1ccc1c2ccc2c1cccc2,0.9932103157043457
O=C/C=C/c1ccco1,1.8443686712998897e-05
CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C,0.9987170100212097
Nc1[nH]cc2-c(n1)ncn2,0.0006353858625516295
O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.16918379068374634
N#Cc1ccccc1,1.496082404628396e-06
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+],0.0021850671619176865
CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C,0.8379102945327759
OC(=O)c1cccc(c1)C(F)(F)F,0.0016931710997596383
N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,7.610851185391176e-12
CCN(c1ccc(cc1)N=O)CC,0.9983822703361511
n1sc2c(c1)cc(cc2)OC[C@H]1CO1,0.9999997019767761
Oc1cc2nnsc2c(c1)C(=O)O,0.3887644112110138
Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,0.0928519144654274
OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,0.5945004224777222
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C,0.9671208262443542
CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N,2.7275714273855556e-06
ClCc1ccc(cc1)CCl,0.0008393257739953697
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8410978317260742
Nc1[nH]nc(n1)N,0.38900870084762573
O/N=C/C1N(CCCN(C)C)C=CN1C,0.46107569336891174
NC(=S)NNC(=S)N,0.9998815655708313
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-],1.0
O[C@@H]([C@H]1CO1)CO,0.9999977946281433
Clc1ccc(c(c1)Cl)O,0.00012916648120153695
OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1,0.7961465120315552
O=C1CSC(=S)N1,0.5926292538642883
F[C@H](C(C(Cl)(F)F)(F)F)Cl,0.010691428557038307
OC(=O)/C=C/c1ccc(cc1)N,0.3423001170158386
Fc1ccc2-c3c([C@H](c2c1)C)cccc3,0.9998214840888977
NCCO,0.9736886024475098
CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O,0.7162459492683411
Nc1[nH]cnc2-c1ncn2,0.40155357122421265
O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1,0.9999521970748901
OCCc1cc(N)cc(c1N)[N+](=O)[O-],0.9206792116165161
c1ccc2c(c1)c(OCC1CO1)ns2,0.8244649171829224
NCCC#N,0.01253434270620346
O=Nc1nccn1C,0.9999706149101257
OCC(C(C(C(C(=O)O)O)O)O)O,0.036603789776563644
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.30144980549812317
[N-]=[N+]=CC(=O)NCC(=O)NN,0.8507620692253113
Nc1nc(N)nc(n1)Cl,0.1337898224592209
CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C,1.0
Cc1ccc(cc1N=Nc1cc(N)ccc1C)N,0.9920970797538757
[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1,1.0
Cc1cc2ccccc2c2c1cc1ccccc1c2,0.9792380332946777
S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.584952712059021
CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,1.2845227956859162e-06
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1,0.9974265098571777
CC(OS(=O)(=O)c1ccc(cc1)C)C,0.737127423286438
COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,0.0002188411308452487
C1CCNC(=O)N1N=O,0.9988881945610046
OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F,0.004912562668323517
C[C@H]1CN1,0.7555049657821655
BrCC(=O)Nc1ccccc1,0.97821444272995
COC(=O)CC(=O)C,0.1278388798236847
O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3,0.9214762449264526
OC(=O)CCc1c[nH]c2c1cccc2,3.2777850265119923e-06
CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C,0.9910704493522644
CCN=[N+](CC)[O-],0.000600348983425647
NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O,0.04169806092977524
CNc1ccc(cc1)O,0.9772302508354187
c1ccc(cc1)Nc1ccc2c(c1)cccc2,0.23719528317451477
O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C,0.0012428441550582647
c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31,1.0
OCCBr,0.9995616674423218
c1ccc2c(c1)cnc1c2cccc1,0.9726766347885132
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2,0.9100505709648132
COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O,0.7276096343994141
CON,0.9320017099380493
Clc1cccc(c1)[N+](=O)[O-],0.342551052570343
Brc1cc(Br)c(c(c1)Br)O,1.1592687698680493e-08
O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3,0.7451927065849304
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.8844630176317878e-05
ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl,0.7752996683120728
Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O,8.298785542137921e-05
CN(CCC=C1c2ccccc2CCc2c1cccc2)C,0.4652218818664551
CCCCN,2.4508640450449093e-08
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.002974344650283456
ONc1nc2c(n1C)cc(cn2)c1ccccc1,0.949895977973938
CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C,9.702753231977113e-06
CC(OC(=O)CC(=O)OC(C)C)C,0.02956019900739193
O=C1NCC(=O)N1,0.5115131139755249
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.04393007978796959
OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3,0.003838714910671115
c1cccs1,0.00016586974379606545
CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.9996253252029419
N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,0.06401075422763824
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C,0.9671208262443542
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1,0.16332879662513733
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C,0.007702271454036236
[N-]=[N+]=C1C=NC(=O)NC1=O,0.433468759059906
CCC(=O)O.[Na+],7.193398232629988e-08
CCCN(C(=O)SCc1ccccc1)CCC,0.00021388572349678725
N=C(NC(=N)N)NCCc1ccccc1,0.09328125417232513
CCOC(=O)CC(C)C,2.6569352939986857e-06
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,0.001018564566038549
OC(=O)[C@@H](CCl)Cl,0.14234822988510132
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.0013817672152072191
Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1,0.007960290648043156
CC[C@H](N)C,1.434046326131977e-09
O=C1C=CC(=O)c2c1c(O)ccc2,0.8891083002090454
N#CC(=C(C#N)C#N)C#N,2.903638005591347e-07
CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+],0.14410708844661713
OCC(COP(=O)(O)O)O,2.6932764285447774e-07
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C,0.9971912503242493
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,3.1326329917646945e-05
CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,0.038732271641492844
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.999970555305481
CCCCCCCCCCCCOC[C@@H]1OC1,0.556148111820221
Nc1ccc2c(n1)no[n+]2[O-],0.9471491575241089
C[C@]1(OC1)c1ccccc1,0.9996641278266907
O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1,0.7234106659889221
OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O,0.9971107244491577
Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.9999706149101257
O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3,0.4385503828525543
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,3.994880535174161e-05
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl,0.05019258335232735
COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.997607409954071
CCCCN(CCC(=O)OC)N=O,1.0
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.05287076160311699
Nc1ncnc2c1cnn2CC(CN=N#N)O,1.0
ClC(=O)c1ccccc1C,0.9825135469436646
COP(=O)(OC=C(Cl)Cl)OC,0.9996851086616516
O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3,0.8862400054931641
Cc1ccc2-c3c([C@H](c2c1)C)cccc3,0.89271080493927
CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3,0.00010760119039332494
C=Cc1ccc(cc1)[N+](=O)[O-],0.9571707844734192
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],1.0
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl,0.9999996423721313
O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl,0.9019935727119446
CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,0.8227812647819519
O=NN(C(=O)Oc1cccc2c1cccc2)C,0.9992623329162598
O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl,0.30830711126327515
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1,0.8079765439033508
COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999786615371704
CN1CCN(CC1)C,5.30208126292564e-07
N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,0.6665300130844116
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.3024281859397888
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C,2.3118893295759335e-05
CCOC(=O)CCl,0.12620508670806885
O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3,0.9972611665725708
Nc1scc(n1)c1ccccc1,0.830644965171814
Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1,0.18229064345359802
CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C,0.042496614158153534
COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,0.0024455361999571323
COc1ccc(c(c1)C(C)(C)C)O,0.20017585158348083
CNC(=O)N(C(=O)C)O,0.2183348387479782
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2,0.9524194002151489
OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,4.814618023374351e-06
Nc1ccc(cc1)N=Nc1ccccc1,0.9999964833259583
CCN(/C(=N/O)/C=O)N=O,0.804848313331604
C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1,0.6111295223236084
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1,0.6684851050376892
CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C,0.010184993967413902
CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.001309061306528747
OC(=O)c1cccc2c1OC(O2)(F)F,0.004174183588474989
CC(=O)OC=C,0.1984509378671646
Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,0.0021989624947309494
Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O,0.048454463481903076
Nc1ccc2c(c1)nc1c(n2)cccc1,0.9997326731681824
OCCc1ccccc1,0.000594435608945787
Nc1cccc2c1-c1ccccc1C2,0.9956172704696655
CC(=O)c1cccc(c1)[N+](=O)[O-],0.49812889099121094
CCn1c(N)nc2c1c(C)cc1c2cccn1,0.999964714050293
Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl,0.9999040365219116
O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1,0.0004100280348211527
O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O,0.20653674006462097
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9827173948287964
CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C,0.4904060363769531
[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1,0.18144148588180542
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+],0.9815395474433899
COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC,0.0013867935631424189
Nc1cc(N)c(cc1N=Nc1ccccc1C)C,0.9968574643135071
OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.7924876809120178
[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C,0.4414294362068176
[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.20413656532764435
CC1=NNC(=O)N(C1)N=Cc1cccnc1,0.20190934836864471
CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.830779183364939e-06
CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C,0.9968875050544739
O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,0.00029729597736150026
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O,0.13729789853096008
C1CCC2C(C1)c1ccccc1C=C2,0.3305226266384125
CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C,0.0016418660525232553
Nc1ccc(cc1)/N=N/c1ccccc1,0.9999964833259583
O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.49323147535324097
Nc1cc2ccc3c4c2c(c1)ccc4ccc3,1.0
CN(Cc1ccccc1)C,8.748529944568872e-05
OC(=O)CC[C@@H](C(=O)O)N,0.00421249121427536
O=c1ccc2c(o1)cc1c(c2)cco1,0.41805872321128845
CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC,0.007034917827695608
Fc1ccc2c(c1)c1ncccc1cc2,0.9824559092521667
CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+],0.16710583865642548
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,0.08039460331201553
O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C,0.00034119299380108714
COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,3.148211931147671e-07
OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C,0.03526176139712334
CC(NCC(c1ccc2c(c1)cccc2)O)C,0.026906657963991165
CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl,1.59039773279801e-05
COc1ccccc1[N+](=O)[O-],0.2411843240261078
C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1,0.9202119708061218
O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C,0.0983276516199112
OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F,0.2563703656196594
Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,0.619265079498291
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C,0.012796451337635517
OC(=O)/C=C\C(=O)O.[Na+].[Na+],5.136027425578504e-07
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2,0.9558765292167664
Fc1cnc2c(c1)c1ncccc1cc2,0.426901638507843
CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C,0.9719448089599609
ClCC(=O)c1ccc(cc1Cl)Cl,0.518731951713562
C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1,0.9859545826911926
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2,0.8086892366409302
Nc1cc(N)c(cc1N=Nc1cccnc1)C,0.9875314831733704
COP(=O)(OC)O,0.002384504536166787
OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2,0.9183331727981567
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C,5.943854193901643e-05
Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1,0.7398881316184998
O=NN(CCCC(c1cccnc1)O)C,0.624178946018219
CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,1.954867911990732e-05
OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3,0.9985542297363281
CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.2038441354889073e-07
Oc1ccccc1c1ccccc1,0.00026821353822015226
NN1C(=O)c2c(C1=O)cccc2,0.8732923269271851
CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C,0.028031539171934128
CNC(=O)Oc1cccc2c1cccc2,0.7416269183158875
ClC(=O)c1ccc(cc1)[N+](=O)[O-],0.9999988675117493
CS(=O)(=O)OCCCCOS(=O)(=O)C,0.9996298551559448
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,6.38513165540644e-06
Oc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.9999818801879883
C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2,0.45808371901512146
N=c1nc[nH][nH]1,0.5253958702087402
CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C,0.999387264251709
Nc1ccccc1c1ccccc1,0.9840959310531616
CN(CCNS(=O)(=O)c1cccc2c1nccc2)C,3.3775340853026137e-06
COc1cc(N)c(cc1N)C,0.9746893048286438
Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1,0.5863395929336548
CC(=O)C(=C)C,0.21962210536003113
CC(=O)Nc1cccc(c1)N,0.5869823694229126
Cc1ccc(cc1)[C@H]1OC1,0.48331505060195923
CCCCCCCCCCCCS,2.64907988878349e-08
COc1c2cc(OC)ccc2nc2c1cco2,0.9984453916549683
O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2,0.133364737033844
CO[C@@H]1OC1(C)C,0.9999995231628418
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C,0.0005415467312559485
CN(CCCNc1c2ccccc2nc2c1cccc2)C,0.9978923797607422
COC(CC(=O)C)(C)C,0.03779708221554756
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2,0.999941349029541
ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.767761766910553
O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N,0.39627471566200256
Cc1cc2n(C)c(nc2c2c1nccn2)N,0.9983455538749695
CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],0.06208439916372299
CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.8730475306510925
N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0002880436077248305
Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br,0.1107274740934372
[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O,0.27183997631073
Cc1ccc(c(c1)N)N,0.9999868273735046
Clc1ccncc1,2.2787157831771765e-06
C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2,0.8789706230163574
COC12OOC2(C)Oc2c1cccc2,0.7468069791793823
C/C=N\O,0.33510199189186096
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.9999457597732544
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,1.1999745641588788e-09
N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,4.01755914936075e-06
COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-],0.41642099618911743
CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C,0.9970401525497437
[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1,0.2718622088432312
CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C,0.0006095385761000216
CCN(N=O)C=O,0.9999929666519165
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,0.0013811576645821333
CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C,0.09687627851963043
CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,0.000367071945220232
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8012406229972839
OCc1ccco1,0.10720549523830414
CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC,0.00012070414231857285
BrCCC(Br)Br,0.20484597980976105
O=NN1CCC[C@@H]1c1cccnc1,0.8181638717651367
NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O,0.003615163266658783
OC(=O)Cc1ccccc1Cl,0.00018781064136419445
N[C@@H]1CCC[C@H](C1)N,2.978912743856199e-05
O=CN(C(=O)N(C)C)C,0.19258762896060944
Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2,0.70299232006073
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,0.22782936692237854
BrC[C@H](c1ccccc1)Br,0.7405143976211548
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C,3.0280532882898115e-05
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC,0.0019331717630848289
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,2.3476783184150918e-08
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9862836599349976
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,2.272371375511284e-06
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3,0.39845404028892517
CCN(CC(C1=CC(=O)C(=N#N)C=C1)O)N=O,0.9999381899833679
OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1,0.018292944878339767
CN(c1ccc(nn1)NN)C[C@H](O)C,0.6252864003181458
Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.6502357721328735
O=C1C=CC(=O)C=C1,0.1680048108100891
O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,0.9999955296516418
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.014149929396808147
CSCNc1ccccc1,0.22616486251354218
CCCCCN,5.845425921080505e-09
Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1,0.963381290435791
O=Nc1ccc(cc1)O,0.6706715822219849
N#N=NCCC(c1ccccc1)c1ccccc1,0.9997523427009583
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2,4.486066609388217e-05
CCCC[C@H](COC(=O)C=C)CC,8.63700988702476e-05
NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.00047731102677062154
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O,3.929866215912625e-05
OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C,0.8968049883842468
O=C1C(=O)c2ccccc2-c2c1cccc2,0.07827071100473404
COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC,0.24356870353221893
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.3562670350074768
COC1=CC=CC=CC1,0.06176992505788803
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,0.5644761919975281
CC(=C)C,0.00046382207074202597
OC1CC=Cc2c1nccc2,7.499377534259111e-05
CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C,0.9991433024406433
CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N,0.052139442414045334
C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.9999992251396179
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,0.20462854206562042
OCCO,8.484181307721883e-05
CN(C(=S)SNCCNSC(=S)N(C)C)C,0.0479208305478096
COc1cc(N)c(cc1N)[N+](=O)[O-],0.9999847412109375
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C,0.9853208661079407
Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,0.001930800499394536
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,0.0008922840352170169
Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C,0.8923740386962891
COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],0.6289792656898499
Cc1nnc(c(=O)n1N)c1ccccc1,0.5814810395240784
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9998468160629272
O=C(Nc1ccccc1)Nc1ccccc1,0.00046057760482653975
OCc1ccc2-c1cc(ccc2C)C(=C)C,0.2942356467247009
O=CN(c1ccc(cc1)c1ccccc1)O,0.9999786615371704
OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O.OC[C@@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2ncc(s2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)OC(=O)N)O,0.6927633881568909
O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O,0.012482212856411934
OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N,0.9999998211860657
OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,0.48618000745773315
ON1c2ccccc2C(=O)C1(C)c1ccccc1,0.04218976944684982
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9993032217025757
Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2,0.9992637634277344
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,0.0016801664605736732
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],1.660133762015903e-06
CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-],0.001968224998563528
Nc1ccccc1S(=O)(=O)O,0.0045839338563382626
C[C@H](CCC(=O)c1cocc1)O,0.20092971622943878
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.012589196674525738
CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C,0.9957067370414734
CCN=NO,0.9999406933784485
[O-][N+](=O)c1ccc(o1)/C(=N/O)/N,0.9999996423721313
CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC,0.00018087578064296395
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C,0.2861573398113251
Nc1ccc(cc1)C(=O)N,0.18434074521064758
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O,0.012215608730912209
CCNc1nc(NC(C)C)nc(n1)Cl,9.465676242825793e-08
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C,0.14158551394939423
ClCCCN(C)C,0.9499839544296265
ClC(=C)C=O,0.9930509328842163
CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC,0.0006295567145571113
COC(=O)C(Cl)Cl,0.8119613528251648
OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO,0.9970196485519409
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,0.8475561141967773
COC(=O)C1=CCCN(C1)N=O,0.8124144673347473
Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl,0.2762839198112488
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,0.00018414738588035107
N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O,0.03932080417871475
C1CC=C2C(C1)CCc1c2cccc1,0.2371104508638382
ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,0.8271190524101257
Nc1cccc2c1c1ccccc1cc2,0.9984130859375
O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],0.9999998211860657
CC1=CC2CCCCC2c2c1cccc2,0.4334856867790222
O=C1OC2=CCO[C@H](C2=C1)O,0.19117951393127441
N/N=c/1\sc2c(n1C)cccc2.Cl,0.9999977350234985
Oc1cccc2c1c(O)c1c(c2)cccc1O,0.38273000717163086
N1[C@@H]2[C@H]1c1cscc1-c1c2csc1,0.9999955296516418
O=C1CC=C(O1)C,0.07788693159818649
O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.9869357943534851
ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.984723687171936
CN(N=Nc1ccc(cc1)[N+](=O)[O-])C,0.9990755915641785
O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-],1.0
COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,0.09823666512966156
Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2,0.00012066874478477985
CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C,0.287700891494751
Nc1ccc(cc1)c1ccc(cc1)N,0.9999749064445496
OC(=O)CN(CC(=O)O)CC(=O)O,6.316068902378902e-05
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C,0.983066737651825
[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C,0.916520893573761
COc1cc(ccc1NC(=O)C)[N+](=O)[O-],0.5371872186660767
N1[C@H]([C@H]1c1ccccc1)c1ccccc1,0.0010687666945159435
O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C,0.24883589148521423
CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,0.0001826330117182806
OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O,0.22489234805107117
C=CC(=O)OCCCCCCOC(=O)C=C,0.00015575446013826877
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,0.014765111729502678
COc1nsc2c1ccc(c2)OC[C@H]1CO1,0.9998162984848022
CCCC[C@H](CNC[C@@H](CCCC)CC)CC,0.00015447326586581767
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-],0.9659706354141235
CN(C=O)N,0.48952603340148926
Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl,0.047148026525974274
[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1,1.0
CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC,0.9983506202697754
C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,0.2807517647743225
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1,0.3532445430755615
OCCc1sc[n+](c1C)Cc1cnc(nc1N)C,0.019641157239675522
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.19976463913917542
Oc1ccc(cc1)/C=N/c1snc2c1cccc2,0.5637033581733704
[O-][n+]1cccc2c1C=CC1C2O1,0.20689690113067627
OC(=O)C(Cl)(Cl)Cl.[Na+],0.0011549071641638875
CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C,0.018697993829846382
CCCCCCCC/C=C\CCCCCCCC(=O)OC,0.45618852972984314
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.0006117398152127862
CNc1nc(C)c(c(n1)O)C,0.1840912401676178
Cc1ccccc1N=Nc1ccc(cc1)N(C)C,0.27957552671432495
O=C1c2ccccc2Cc2c1cccc2,0.48717474937438965
[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-],0.994267463684082
[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9999702572822571
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.8218984603881836
OCC(CBr)(CBr)CBr,0.004172295331954956
Cc1cc(=O)[nH]o1,0.4253847002983093
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.9926112294197083
CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O,0.8942882418632507
Nc1cccc2c1snc2,0.5277945399284363
Cn1ccnc1S,0.07201014459133148
C=COCC(F)(F)F,0.39723747968673706
OC(=O)/C=C/c1c[nH]cn1,0.399072527885437
FC(n1c(C)n[nH]c1=O)F,0.3817563056945801
O=CC(C)C,0.23917286098003387
OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O,0.0005846313433721662
CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N,0.9994349479675293
OCc1ccc(cc1)O,0.16304878890514374
OS(=O)(=O)ONNCCc1ccccc1,0.418287456035614
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,0.1312638521194458
Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C,0.20805561542510986
ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9950817823410034
CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC,0.9440305829048157
OC(=O)c1cc(O)c(c(c1)O)O,0.05704839900135994
C[C@H](CO)Cl,0.894183337688446
OOC([C@@H]1CC[C@H](CC1)C)(C)C,0.11743328720331192
CN(C1CCCCC1)C,0.19264629483222961
NC(=O)Nc1ccc(cc1)Br,3.983676833740901e-06
O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1,0.9704078435897827
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,7.689808990107849e-05
O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C,0.0008087807218544185
Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC,0.0009078601142391562
CC(=O)OCC12OOC2(C)c2c(O1)cccc2,0.9997699856758118
C/C=C/c1ccc(cc1)OC,0.23121634125709534
Cc1ccccc1O,3.7375292549768346e-07
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-],0.9199328422546387
OCC(C(C(=O)NCCC(=O)O)O)(C)C,0.006670651026070118
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9997850656509399
CCCCCCCCC=C,7.082010415615514e-05
Oc1ccc2c(c1)oc(=O)cc2C,0.13510236144065857
CCOO,0.24339094758033752
Cc1cccc(c1)C,0.15738001465797424
CC(C(=O)Nc1ccccc1)C,0.22430391609668732
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,2.132963800249854e-06
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O,0.013441468589007854
CC(=O)Nc1ccc(cc1)Oc1ccccc1,0.3148832321166992
CC(=O)C1(CCNCC1)c1ccccc1,0.00012504187179729342
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3,1.0
[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1,1.0
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,3.862837183987722e-05
COCCOCCO,0.23200711607933044
CCNC(=S)NCC,0.019513100385665894
COc1ccc2c(c1)nc1c(c2OC)cco1,0.9953415989875793
CNNC,0.056494761258363724
O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.3130417466163635
COc1cc2c(cc1OC)nc1c(c2O)cccc1,0.835401177406311
CC(Br)C,0.9933716058731079
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC,0.00956775899976492
ClCC(CCl)Br,0.9991914629936218
Nc1ccc(c(c1)Cl)C.Cl,0.9900161027908325
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,0.10207287222146988
O=CC(=C(Cl)Cl)C(Cl)Cl,0.9999430775642395
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,0.8161026835441589
NC(C(=O)O)CSC(C(Cl)Cl)(F)F,0.6086194515228271
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C,0.008683017455041409
Br[C@H](CBr)COC(=O)C=C,0.8067982792854309
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.17991694808006287
O=C(c1ccccc1)/C=C/c1ccccc1,0.0006550692487508059
ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl,0.9997385144233704
Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,0.7216182947158813
NNCCO,0.8027108907699585
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,7.079267561493907e-06
O1C[C@@H]1[C@@H]1OC1,1.0
ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl,0.9999979734420776
O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1,0.9998645782470703
ONC(=O)c1ccc(c(c1)O)O,0.7846850752830505
CCCCNc1snc2c1cccc2,6.381433922797441e-05
COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl,0.00030558014987036586
c1ccc2c(c1)c1c(cn2)cnc2c1cccc2,0.917803943157196
c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2,0.9347480535507202
Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1,0.9999713897705078
N1C2C1c1cccc3c1-c1c2cccc1C1C3N1,0.9991557002067566
CCc1nn(c(c1Cl)C(=O)N)C,0.14468567073345184
CCN(S(=O)(=O)c1ccc(cc1)N)CC,0.08361780643463135
CN(N=Nc1ccc(cc1)Br)C,0.9848186373710632
CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,0.9920917749404907
Oc1ccc2c(c1)cccc2,0.5455743670463562
CC(=O)O.CCCCCCCCCCCCNC(=N)N,2.0255472854557866e-09
CC(N=C=NC(C)C)C,1.978961563509074e-07
Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.9489445686340332
Nc1ccccn1,0.33755046129226685
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9989883303642273
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O,0.0006636594771407545
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.9999998807907104
BrCCBr,0.7785702347755432
ClC1=C(Cl)C(=O)OC1,0.9999834895133972
Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+],0.005773440934717655
C[C@H]([C@@H](CCl)Br)Br,0.9305073022842407
O=NN(CC(=O)C)COC(=O)C,0.9062765836715698
O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.0026678270660340786
C[C@@H]1CCC(=C(C)C)C(=O)C1,0.5218180418014526
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC,0.9999969601631165
CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C,0.9990401268005371
Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.6072037816047668
O1CCOCCOc2c(OCCOCC1)cccc2,0.0006774660432711244
Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,0.9988425374031067
NC(=O)[C@H]1CO1,0.9999979138374329
c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3,0.9998162984848022
O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1,0.0006837552064098418
COc1cccc(c1O)C=O,0.0023843597155064344
[CH-]1N=c2c(=C([N+]1=O)N)ncn2C,0.999523937702179
COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2,0.2832536995410919
COC(=O)C1=C(CC)[C@@H](OC1=O)C,0.878095805644989
O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9937262535095215
ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1,0.10830605030059814
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8187702298164368
CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2,0.39167270064353943
c1ccc(cc1)NNc1ccccc1,0.28379321098327637
Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C,0.0008492640336044133
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1,0.6245905756950378
Cc1ccc(cc1)N(C)C,0.4360211491584778
c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.9998840093612671
COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC,0.18731597065925598
NC(=O)Nc1cccc2c1nccc2,0.0998087078332901
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N,0.0030269634444266558
O=C/C=C/C(O)C,0.2073095291852951
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O,0.8388875722885132
COc1cc(/C=C/C(=O)O)ccc1O,0.014494463801383972
Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl,0.02809278294444084
Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1,0.9999097585678101
COc1ccc2c(c1)C1CCCCC1C=C2,0.3477916121482849
[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-],0.08096052706241608
OC(=O)c1ccc(cc1)N,0.035993654280900955
OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008202430792152882
O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,0.9999968409538269
COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC,0.8136013150215149
COc1ccc(cc1)N,0.9995734095573425
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2,0.8050225973129272
c1ccc2c(c1)cc(cc2)[C@@H]1CO1,0.9999977350234985
[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N,0.9999986886978149
O=C(c1cnccc1C(F)(F)F)NCC(=O)N,6.6630695982894395e-06
COc1ccc(cc1N)[N+](=O)[O-],0.9999997019767761
OCC1C=CC(C1)n1cnc2c1nc(N)nc2O,0.65902179479599
Oc1ccc(c(c1)C)C,0.018022265285253525
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl,0.9938950538635254
O=C1NC(=O)C(=C1Cl)Cl,0.5884689688682556
CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.13164310157299042
OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C,0.00021137177827768028
[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1,0.9582134485244751
CSCC(C(=O)O)NC(=O)C(SC)(C)C,0.09105093777179718
Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0.32246291637420654
[O-][N+](=O)c1ccc2c(c1)ncn2C,0.9999996423721313
NCCCCCCCCCCC(=O)O,3.107791002321392e-08
O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C,0.2041039913892746
Fc1cnc2c(c1)c1ccccc1cc2,0.6058832406997681
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C,0.0018537722062319517
CC[C@H]([C@@H](CO)C)C,4.34241019320325e-06
Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1,0.9246028065681458
Nc1nc2c([nH]1)cccc2,0.1412220299243927
COC(=O)C1OC1c1ccccc1,0.5353290438652039
OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O,0.9219378232955933
Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.002967166481539607
CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC,0.3701074421405792
CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.9999991655349731
CN(c1ccncc1)C,0.6150122880935669
Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2,0.8741949796676636
COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2,0.09395614266395569
OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+],7.79934765660073e-08
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br,0.6875303387641907
Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl,0.12818558514118195
OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,0.04177713394165039
c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1,0.234775111079216
BrCC(=O)c1ccc(cc1)c1ccccc1,0.1721169650554657
[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1,0.9999998211860657
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,9.076557034859434e-07
Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-],0.15796081721782684
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N,0.00012222447548992932
O=c1c2cccc3c2c2c(c1=O)cccc2cc3,0.24149343371391296
Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3,0.17532634735107422
ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl,1.0
OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1,1.3784585462417454e-05
CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl,0.20010069012641907
OC1C=Cc2c(C1O)nccc2,0.003904895391315222
C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.4930621087551117
[O-][N+](=O)c1nc[nH]c1c1ccccc1,0.9769389033317566
O=C1CCCCCCCCCCCC(=O)OCCO1,9.715773558127694e-06
CCNc1nc(NC(C)C)[nH]c(=O)n1,0.07942815124988556
Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.9982541799545288
COC(=O)c1ccccc1S(=O)(=O)N,1.3754832252743654e-05
O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O,0.11937190592288971
CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,0.003960023634135723
Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9981323480606079
CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C,0.9925190806388855
c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,0.9858582615852356
Fc1ccc2c(c1)nccc2,0.7778228521347046
COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.9958621263504028
O=NN1CCN([C@H](C1)C)N=O,0.9999997019767761
Oc1ncc(cc1N)c1ccncc1,0.36111992597579956
CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C,0.6596590876579285
c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2,0.9992277026176453
CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1,0.612749457359314
C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,9.944355406332761e-05
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.3861788213253021
[O-][N+](=O)[C@@H](CC)C,0.15762127935886383
CC1=CC(O)C2CC1C2(C)C,6.260870577534661e-08
c1ccc2c(c1)scn2,0.004069803282618523
c1ccc2c(c1)nc1c(c2)cccc1,0.994964599609375
COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,0.3664281368255615
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F,0.8966299891471863
O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,0.0009653113083913922
CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O,0.08928537368774414
O/N=C/C1N(CCS(=O)(=O)C)C=CN1C,0.10873283445835114
O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl,9.784684516489506e-05
O=CC1=CC[C@H](CC1)C(=C)C,0.0004457299946807325
Clc1cccc2c1cc1ccccc1c2,0.799332320690155
[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-],0.9961144328117371
OC(=O)COc1ccc(cc1)Cl,9.196823521051556e-05
O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.0011646074708551168
CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2,0.5958396196365356
ClCC(CCl)(CCl)CCl,0.005183161236345768
ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl,0.367201030254364
CC(=O)c1ccc2c(c1)cccc2,0.4187547266483307
O=C1c2cc(ccc2OC21CC2)C(=O)C,0.7902964949607849
CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,3.646953700808808e-05
COc1cc(C=O)c(cc1OC)OC,0.1689484566450119
O=NN1CSCC1C(=O)O,0.9098318219184875
ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,0.9999545216560364
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2,0.9998323321342468
O=C(Nc1ccc(cc1)C)CC(=O)C,0.008269482292234898
OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2,0.9999059438705444
CCOC(=O)CNC(=O)[C@H](Br)C,0.991158127784729
C1CN1c1nc(nc(n1)N1CC1)N1CC1,0.9998944997787476
COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-],0.5013877749443054
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.05650509521365166
Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3,0.9941003918647766
C1CNCCO1,0.2481621503829956
O=c1[nH]c(=O)n(cc1F)C1CCCO1,0.0032981191761791706
OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-],0.7340871095657349
COc1cc(C=O)ccc1OC,0.010226355865597725
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3,0.9998259544372559
[O-][N+](=O)c1cccc2c1[nH]nc2,0.9573075175285339
CC(=C)C1CCC2(C(C1)O2)C,2.869932586690993e-06
OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO,0.556208074092865
NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C,0.19420237839221954
CCCCSCCC(C(=O)O)N,2.5008164811879396e-05
[O-][N+](=O)[C@@H](CO)C,0.41331201791763306
c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2,1.0
OC1=CC(=O)C1=O,0.008999699726700783
CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0.055415671318769455
CC1CCCO1,1.0640265912797986e-07
c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3,0.9999427795410156
ONc1ccc(cc1C(C)(C)C)c1ccccc1,0.2819000780582428
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,0.008401948027312756
CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.9960028529167175
[O-][N+](=O)c1ccc(c(c1)C)C,0.5115086436271667
NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1,0.9834597706794739
CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C,0.20220395922660828
O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.8582103848457336
CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C,0.009108493104577065
Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2,0.912158191204071
CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC,0.9999898672103882
OC1C2OC2c2c(C1O)ccc1c2cccn1,0.39467090368270874
c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2,0.9943634271621704
Fc1cccc2c1c1cccnc1cc2,0.9998133778572083
CCCCC(CCCC)(CCC)S,0.0003478656290099025
C1CCCO1,0.00018771461327560246
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1,0.9942108988761902
Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3,0.9949609637260437
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O,0.0052231112495064735
COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2,0.7492344379425049
Clc1ccccc1Cl,0.0007107577985152602
O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],0.9988762140274048
CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2,0.003707785625010729
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,0.00069479423109442
CC([N+](=O)[O-])(C)C,0.7488872408866882
N#CCc1ccc(cc1)Cl,0.0010902003850787878
NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C,0.9642114639282227
O=Nc1ncn(c1c1ccccc1)C,0.8651221394538879
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N,0.3166065812110901
Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9997105598449707
NC(=O)c1cccc(c1)[N+](=O)[O-],0.9999149441719055
COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC,0.202560693025589
CCCCCCCCCCCCCCCC[C@H]1CO1,9.0100867964793e-05
CN(C[C@@H](Cl)C)C,0.25899630784988403
CCCCCC,0.0019757277332246304
[O-][N+](=O)c1[nH]cnc1c1ccccc1,0.9889688491821289
OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.9999698400497437
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3,0.9974155426025391
ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl,0.36905014514923096
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,0.040364596992731094
O=C([C@@H]1OC1)NCc1ccccc1,0.9999979734420776
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1,0.9844405055046082
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.00015899239224381745
OC/C(=C(/CO)\Br)/Br,0.9034450650215149
Cc1cccc2c1c1ccc3c(c1cc2)cccc3,0.9998149871826172
COc1c(C(=O)O)c(O)nc2c1cccc2,0.2309398353099823
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1,0.9722946286201477
C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C,0.9953672289848328
O=C1CCCCC1,0.1280764639377594
CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],1.0
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,0.00011914341303054243
O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O,0.0019489774713292718
CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,1.8507746517570922e-06
Nc1nc2c(n1C)ccc1c2cccn1,0.9992508888244629
CC[C@@H](NCCN[C@@H](CO)CC)CO,0.20010069012641907
Clc1ccc(c(c1)N)[N+](=O)[O-],0.7230430841445923
Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-],0.9958861470222473
Nn1nnc2-c(c1O)nc1c2cccc1,0.8238533139228821
C=CC(=O)OCC(COC(=O)C=C)(C)C,0.0002899851242545992
COC(=O)C,0.22531059384346008
c1cc2ccc3c4c2c(c1)cnc4ccc3,0.9977547526359558
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C,0.00021107072825543582
C1CCC(CC1)NSc1nc2c(s1)cccc2,0.1825011670589447
Cc1ccc(cc1C)S(=O)(=O)O.[Na+],0.003137730760499835
CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C,0.9999909400939941
ClCCSCc1ccccc1,0.6007949113845825
SC(=N/C=C/N=C(S)S)S,0.5853680372238159
O=C/C=C\c1ccco1,1.1784499292843975e-05
C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,0.3999697268009186
OCC(CBr)(CBr)CO,0.6765591502189636
ClC1CCN(CC1)N=O,1.0
ONc1ccccc1,0.6170703172683716
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO,0.013334555551409721
C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C,0.012457029893994331
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1,0.9986055493354797
Cc1ccc(cc1)C(O)(C)C,0.0037067376542836428
c1ccc2c(c1)cncc2,0.5549203753471375
CC(=O)N(c1ccc(cc1)Sc1ccccc1)O,0.8361498117446899
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1,0.9770533442497253
CC/C=C/[C@H](C=O)CC,0.0005439583910629153
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-],0.9999998211860657
CCNC(=N)N([N+](=O)[O-])N=O,0.9999998211860657
Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C,0.3868728280067444
C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1,0.9865058064460754
N1CCN(CC1)c1ccccc1,0.008208748884499073
COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C,0.9940779805183411
Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-],0.08810108155012131
CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,0.7558685541152954
OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C,0.9999785423278809
[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,0.9517167210578918
Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1,0.00645751366391778
CC1=CCC(CC1)C(O)(C)C,4.145434286328964e-05
Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O,0.8433488607406616
CC(C(=O)NCc1ccccc1)Br,0.9957360029220581
C=CCCC(C=O)CC,0.15031684935092926
Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO,0.0028960169292986393
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.050037890672683716
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.5383519530296326
COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C,0.9759769439697266
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.00025932680000551045
Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-],0.7175307273864746
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,0.0011994920205324888
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-],1.0
NC(C(=O)O)CSC(C(Br)Cl)(F)F,0.8651542663574219
Cc1nsc(c1)N.Cl,0.8135734796524048
CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,0.00026807424728758633
CNc1ccccc1,0.07891882956027985
CNc1snc2c1cccc2,0.16376866400241852
OCC1CC1,0.2254525125026703
CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C,0.0010456269374117255
CCC(=O)O,1.3642273977154673e-08
OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.9341402053833008
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-],0.9777382612228394
CCC(COC(=O)CCCCC(=O)O)CCC(=O)C,0.08598867803812027
COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,0.9866770505905151
O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.16459563374519348
OC1C=CC2C(C1O)O2,0.9990375638008118
NCCNCCNCCNCCNCCN,0.996747612953186
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC,0.9978206753730774
Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,0.0719156563282013
Nc1cccc2c1c(O)nnc2O,0.23714978992938995
CC(CC(C)(C)C)(CC(C)(C)C)S,9.836272511165589e-05
O1CC1Cc1ccccc1,0.998961329460144
N#Cc1cccc(c1)/C=C/c1ccc(cc1)N,0.9999985694885254
CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999997019767761
[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2,1.0
N#Cc1cc(c2ccncc2)c(nc1O)C,0.19992497563362122
ON1C(C)(C)CC(C1(C)C)C(=O)N,0.09709684550762177
Brc1ccc2c(c1)[nH]c(c2)C(=N)N,0.20059137046337128
ClCCN(P(=O)(O)N)CCCl,0.9974325299263
CCC/C=C(/C=O)\CC,0.02461124397814274
c1ccc2c(c1)cc1c3c2cccc3C=C1,0.9886893033981323
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C,0.9380887746810913
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,0.027906130999326706
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,6.478071736637503e-05
CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.932415783405304
Fc1c(N)cc(c(c1Cl)F)Cl,0.17013485729694366
OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2,0.000270189659204334
OCc1c2ccccc2cc2c1cccc2,0.7607541084289551
[O-][N+](=O)c1ccc2c(c1)snc2Cl,1.0
CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O,0.038818586617708206
Nc1ccc(c(c1)N)C,0.9999061822891235
OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.977817177772522
COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1,0.9907131195068359
Oc1nc2c(o1)cccc2,5.43098579441903e-08
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,3.104321422142675e-06
CCC/N=N/O.[K+],0.9999998211860657
O=C(C1OC1)Nc1ccccc1,0.9999998211860657
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O,0.013643543235957623
CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.707983136177063
CNC(=O)O/N=C\C(SC)(C)C,5.2663067435787525e-06
O=C1C=Cc2c(C1=O)cccc2,0.7188472747802734
SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C,3.382397335371934e-05
CC(=O)OCN=[N+](C)[O-],0.6014095544815063
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.008054442703723907
ClCCOP(OCCCl)OCCCl,7.746348273940384e-06
CSCCl,0.2610287368297577
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,0.6182850003242493
O=C1c2cc3ccccc3cc2-c2c1cccc2,0.2589501738548279
COc1cc(ccc1OC)C[C@H]1CO1,0.9999923706054688
NC(=N)NS(=O)(=O)c1ccc(cc1)N,0.16777358949184418
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.40962833166122437
CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999973177909851
O=Cc1ccc(cc1)Cl,0.00011247815564274788
Cc1ccc(cc1)/C=C/c1ccc(cc1)N,0.9999810457229614
c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1,0.6028506755828857
ClC[C@H](Cl)C,0.4885373115539551
Cc1ccccc1C,4.640316547011025e-05
OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0.0005461278487928212
[O-][N+](=O)c1c(C)cccc1C,0.5732192993164062
CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.7320458292961121
Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.8816699981689453
O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-],0.40350303053855896
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-],1.0
NNS(=O)(=O)c1ccc(cc1)C,0.2038419544696808
C(C1OC1)Cc1ccccc1,0.9999996423721313
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+],2.9652514967892785e-06
[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,0.0005147010087966919
N#C/C(=C\c1ccccc1Br)/C(=O)OC,0.13129013776779175
ClCc1ccncc1,0.5955610871315002
CCc1ccccc1,1.8042621377389878e-05
CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C,0.9979138374328613
Clc1nncc2c1ccnc2,0.06360173225402832
CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C,0.9989908337593079
N/C(=N\OS(=O)(=O)O)/c1ccccc1,0.21573960781097412
Nc1ccc(c(c1)C(F)(F)F)Cl,5.82712664254359e-06
COCC(=O)Nc1c(C)cccc1C,0.18169814348220825
Fc1cc2cccnc2c2c1cccc2,0.9967041015625
[O-][N+](=O)c1cncn1C,0.9999993443489075
NC(=O)c1ccccc1C(F)(F)F,6.999422907938424e-07
N#Cc1cccc(c1)[N+](=O)[O-],0.43820276856422424
COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,0.8448379635810852
OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+],0.8636010885238647
COc1cc2cccnc2c(c1)[N+](=O)[O-],0.7513054609298706
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N,0.634956955909729
CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C,1.1542490938154515e-05
NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl,0.0052231112495064735
Cn1c(O)nc(nc1=O)NC(C)(C)C,0.000968820124398917
OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-],0.9242143630981445
CCCn1c(OCCC)nc2c(c1=O)cccc2,0.0004300696309655905
CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,0.003094984218478203
O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,8.34782695164904e-05
Nc1cc2nc3ccccc3nc2cc1O,0.7721149325370789
CC(N(C(C)C)N)C,0.589588463306427
C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,0.00028716359520331025
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.31165581941604614
ClC(C(=O)C(Cl)Cl)Cl,0.9999462366104126
[N-]=[N+]=CC(=O)NCC(=O)N,0.8988485336303711
O/N=C/c1ccccn1,0.003928004764020443
Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1,0.9715851545333862
[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9925668835639954
Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,0.9916437268257141
COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O,0.0010003973729908466
c1ccc2c(c1)cc(cc2)OCC1CO1,0.9999998211860657
OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1,0.9140315055847168
COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O,0.9431349039077759
CCC(c1ccc(cc1)O)(C)C,0.00018954197003040463
Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2,0.6376906633377075
Nc1cc(Cl)c(c(c1)Cl)Cl,0.06757749617099762
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO,0.19858114421367645
CCc1ccnc2c1cccc2,0.8368629217147827
CCC(=O)C,5.252471510175383e-06
OC(=O)COc1ccc2c(c1)cccc2,0.11902221292257309
OCC(C(c1ccccc1)N=N#N)O,0.9999717473983765
CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC,0.01721135899424553
O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C,0.0006466783815994859
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C,0.9999483823776245
C[C@H]1CS1,0.00010371138341724873
COCC(=O)O,4.176231232122518e-05
OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl,0.9893336296081543
OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3,0.9774590730667114
Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,0.9989825487136841
OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F,0.004986647982150316
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC,0.0008552529034204781
CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],0.0025095827877521515
CCCCCN(CCCC)N=O,0.9999185800552368
OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O,0.0006656778277829289
COC(=O)CCl,0.08065678924322128
CCC([N+](=O)[O-])CC,0.00025133806047961116
O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2,0.3057190775871277
OCC(C)C,1.8853415895137005e-05
NC1=N[C@@H](CS1)C(=O)O,0.00015864022134337574
O=C1c2ccccc2-c2c1ccc1c2cccc1,0.23905527591705322
O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,0.17878775298595428
ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl,0.9999998807907104
C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,0.10207287222146988
Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl,0.9930542707443237
COCC=O,0.1810385137796402
Oc1ccc(cc1)C(=O)O,0.0016839163145050406
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.00041774456622079015
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3,0.9862827062606812
OOC(c1ccccc1)(C)C,0.07281459867954254
OCC[C@H](CCC=C(C)C)C,4.0739073483564425e-06
OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C,0.0005511767813004553
NC(=O)NCC(=O)O,0.00012972016702406108
O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-],0.9942997097969055
O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N,0.9462723731994629
O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1,0.9999927282333374
OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.010426302440464497
ClCCN(CCCl)C,0.4550986886024475
OCCN(N=O)CC,0.9999988675117493
CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-],1.0
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1,0.5140143632888794
Oc1cccc(c1)Cl,2.9822496117049013e-07
ClCN1C(=O)c2c(C1=O)cccc2,0.7178329229354858
CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-],0.14468102157115936
[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N,0.9999575614929199
O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3,0.9571093320846558
ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl,0.8237346410751343
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC,0.9956676363945007
OC(=O)C(Cc1ccc(c(c1)O)O)(N)C,0.0034023099578917027
CO/C(=C\C(=O)O)/C(=O)C(=C)C,0.011002437211573124
OC(=O)Cc1c[nH]c2c1cc(O)cc2,0.0009037824347615242
c1cc(OC[C@H]2CO2)c2c(c1)cns2,0.9999961853027344
COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2,0.13537175953388214
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,0.7368727922439575
OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1,0.4071943163871765
Nc1cccc(c1)C(F)(F)F,1.7592199583305046e-05
CCCC(=O)Nc1snc2c1cccc2,0.0001175472280010581
O=C/C=C/C=C/C=O,0.7962424755096436
CNCCN(c1ccccn1)Cc1ccc(cc1)OC,0.18742787837982178
CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O,0.04024587199091911
CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,1.3156946806702763e-05
OC(COc1cccc2c1C=CC2)CNC(C)C,0.01987459883093834
Cc1cc(N)c(cc1Cl)S(=O)(=O)O,0.03499382734298706
OC(COc1cccc2c1cc[nH]2)CNC(C)C,0.0002954394440166652
Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.005399223882704973
CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,0.009587524458765984
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3,0.27389147877693176
CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.12199324369430542
O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1,0.9999957084655762
[O-][N+](=O)c1ccc2c(c1)NCC2,0.9991962313652039
CSCC(C(=O)O)N,0.005525297485291958
O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1,0.7886245250701904
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,0.03717789426445961
ClCc1ccc(cc1)OC(=O)C,0.12132378667593002
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,2.830230732797645e-05
CC(=O)Nc1ccc(c(c1)N)C,0.5230810642242432
CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C,0.00046011776430532336
Nc1ccc(cc1)c1ccccc1,0.9999931454658508
OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,0.3551798462867737
Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,0.7595880627632141
OC(=O)c1ccccc1O,0.00037999084452167153
C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1,0.19881704449653625
NC(C(=O)O)Cc1ccccc1,0.0034357469994574785
O=C1C(=O)c2c3c1cccc3ccc2,0.42183032631874084
c1ccc(cc1)[Se][Se]c1ccccc1,0.0010882236529141665
OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,8.127399269142188e-06
OCC(Cc1ccccc1)CN=N#N,0.9999746084213257
[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,6.49593766866019e-06
OCCNC(=O)C(O)C,0.9979532361030579
ClC(=C1C=CC(=O)O1)Cl,0.9382529258728027
CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C,0.0032903142273426056
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.010742131620645523
Cc1cc(C)c2c(c1)c1ccccc1cc2,0.8127384185791016
O=C1CCc2c1c1c(cc2)ccc2c1cccc2,0.7804510593414307
CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C,0.8953961133956909
N=C(Nc1ccccc1)Nc1ccccc1,1.1579082638490945e-05
OCCNc1ccc(cc1[N+](=O)[O-])N,0.8158054351806641
O=NN1CSCC1,1.0
Nc1ccc(cc1)Sc1ccccc1,0.9235337972640991
CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C,0.9999914169311523
N1[C@@H]([C@H]1c1ccccc1)c1ccccc1,0.0010687666945159435
Cc1c(C)cccc1O,0.012140641920268536
ClC(C1=C(Cl)C(=O)OC1O)Br,0.9999992251396179
Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl,0.9998025894165039
CC1c2ccccc2-c2c1cccc2,0.5654432773590088
ClC(C(Cl)Cl)Cl,0.42428508400917053
CCCCCCCC1CCC(=O)O1,1.5347868753678995e-08
COC[C@H]1CO1,1.0
CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O,0.999966025352478
O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C,0.9977394342422485
Nc1ccc(cc1)N=Nc1cccc(c1N)N,1.0
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O,0.8231948614120483
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1,0.0003048849175684154
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],1.531050293124281e-05
CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C,0.004127581138163805
CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,0.008116496726870537
C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C,0.20775525271892548
OCCOCCOCC,0.5871517658233643
NC(=O)c1cnccc1C(F)(F)F,0.004340586252510548
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C,0.9150717854499817
COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-],0.8314971923828125
CCCCCc1cc(O)cc(c1)O,6.898516585351899e-05
CCOP(=S)(OCC(C)C)SCCl,0.09083215892314911
Oc1ccc(cc1N)S(=O)(=O)C,0.0008172419620677829
COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3,0.9765841364860535
CC/C=C/C=C/C=C/C=C/C=C/OC,0.9986599087715149
OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N,0.9999998807907104
Cc1nccc2c1[nH]c1c2cccc1,0.9998300671577454
[O-][N+](=O)c1ccccc1C(F)(F)F,0.4044257700443268
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.9996557235717773
O=NN1CC[C@H](C1)O,0.9999998807907104
Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N,0.9999990463256836
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O,0.0001815156574593857
COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,0.04275719076395035
[O-][N+](=O)c1cc2c(Cl)nsc2cc1,1.0
Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl,0.23849232494831085
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3,0.9671797752380371
CC(=O)N(c1ccc(c(c1)Cl)Cl)O,0.00032626622123643756
COC(=O)Nc1nc2c([nH]1)cccc2,0.1799679696559906
[O-][N+](=O)c1ccc2c3c1cccc3C=C2,0.9999765157699585
Nc1cccc(n1)N,0.310749888420105
Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999552965164185
ClCCSCCCl,0.49343743920326233
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.3910042643547058
OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,7.164038606788381e-07
O=C1C=C/C(=N/C(=O)C)/C=C1,0.0044270530343055725
OC(=O)c1ccccc1S(=O)(=O)N,1.086767042579595e-06
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.028168022632598877
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC,0.9999967813491821
OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,4.46932390332222e-05
N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,0.0001381931797368452
OC(=O)Cc1ccc(c(c1)O)O,9.373428838443942e-06
NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N,0.4178164601325989
OCc1cc2ccccc2c2c1c1ccccc1cc2,0.8050293922424316
Oc1nnc(c(n1)O)C,0.0040189712308347225
CC(=O)NC(C(=O)O)CCP(=O)(O)C,0.0002443065750412643
Fc1cccnc1,0.8870782852172852
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1,9.709199730423279e-06
C=CCOC(=O)CC(C)C,3.571134925550723e-07
NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1,0.993090033531189
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,0.00012821456766687334
CN(CCOC(=O)C(=C)C)C,6.783319577152724e-07
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3,0.7824881672859192
CCCCCCCC(=O)Nc1snc2c1cccc2,0.0013240876141935587
CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C,0.41923823952674866
C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O,0.8527118563652039
CC(=O)/C=C/c1ccccc1,0.9146537780761719
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.02423025295138359
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,0.0015506416093558073
Fc1cnc2c(c1)c(N)ccc2,0.5935112237930298
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C,0.12453985214233398
[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2,0.9999855756759644
CCC1(C(=O)NCNC1=O)c1ccccc1,0.41935738921165466
c1ccc2c(c1)[nH]nn2,0.48596686124801636
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C,0.9999994039535522
CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C,1.0
ClCc1ccccn1,0.5996074676513672
BrCC(COP(=O)(OCC(CBr)Br)O)Br,0.9999438524246216
C/C=C\C=O,0.9313575625419617
Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.9998844265937805
CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC,0.01209389977157116
O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-],0.7911581993103027
NN(c1ccccc1)c1ccccc1,0.9046550989151001
Clc1cc(Cl)c(c(c1)Cl)O,4.411954068928026e-05
Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N,0.9999982714653015
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.014249959960579872
Cl/C=C(\C(Cl)Cl)/Cl,0.9999517202377319
OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.0008611326920799911
Clc1ccc2c(n1)cccc2,0.22807884216308594
Brc1c2ccc3c(c2cc2c1cccc2)cccc3,0.36699873208999634
CC(=O)CCOOCCC(=O)C,1.0
ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1,0.003516513854265213
c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2,0.9999998211860657
CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C,0.11597196012735367
N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1,0.9999721646308899
OC(=O)CC[C@@H](C(=O)O)N.O.N,5.1117858674842864e-05
[O-][N+](=O)c1cc(ccc1O)c1ccccc1,0.2333494871854782
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O,0.06826554238796234
[O-][N+](=O)CCO,0.004141420591622591
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N,0.9695503115653992
COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.00039774374454282224
OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2,0.9603461027145386
C[C@H]([C@H](O)C)O,0.0003127384406980127
O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,1.7331025446765125e-05
COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O,0.7865115404129028
Oc1ccnc(n1)O,0.4616853594779968
Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1,0.9020436406135559
OC/C=C(\CCC=C(C)C)/C,0.000594787416048348
C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1,0.47091078758239746
CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C,0.9987810254096985
CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C,0.9862144589424133
COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC,0.0001932584709720686
O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2,0.995478630065918
CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC,0.07954810559749603
C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O,0.1983843892812729
c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4,0.9999982118606567
Oc1ccc2c(c1)nc([nH]2)N,0.0022503507789224386
CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O,0.9999585151672363
c1ccc2c(c1)c(CCC1CO1)ccc2,0.9999532699584961
CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C,2.0251651221769862e-05
CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,0.002221702830865979
CC(=O)Nc1ccc(cc1)C,0.0663089007139206
Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O,0.09177354723215103
CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C,0.6263600587844849
c1ccc2c(n1)C1OC1C1C2O1,0.014717263169586658
Oc1cccc2c1OC(C2O)(C)C,0.0005688954261131585
Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,0.9983938932418823
[O-][N+](=O)c1c(C)cccc1C(=O)O,0.8092368841171265
COC(=O)c1ccccc1C(=O)OC,0.2748141586780548
OC1CC[N+](CC1)(C)C.[Cl-],4.7826765694480855e-06
Brc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9947988390922546
OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.681516706943512
OCCN(C)C,6.477976910446159e-08
C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12,0.004837974440306425
CCOc1ccc(cc1)NC(=O)C[C@H](O)C,0.008306155912578106
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N,0.9776778221130371
CS(=O)(=O)C,0.3756827414035797
O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O,0.024818619713187218
Cc1ccc(cc1)CC1OC1,0.9999811053276062
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.10592727363109589
COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],0.9999984502792358
COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.03761298954486847
NC(C(=O)O)CSCCCl,0.9995258450508118
Fc1ccc(c2c1ccc1c2nccc1)F,0.9984081983566284
Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1,0.6648894548416138
c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2,0.9987837672233582
O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-],0.21365320682525635
OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1,0.4411447048187256
CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC,0.02002633921802044
CCP(=O)(OCC)OCC,0.0024844110012054443
C/C=C/c1cccc(c1OC)OC,0.14064475893974304
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.9334253072738647
Nc1c(C)n(n(c1=O)c1ccccc1)C,0.6914788484573364
CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC,0.9999502897262573
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,0.9992887377738953
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C,0.9978938102722168
CC(OC(=O)C)C,0.006370667368173599
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2,0.45854640007019043
Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.4988371431827545
OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3,0.9692289233207703
O1C2C1c1cccc3c1-c1c2cccc1C1C3O1,0.9999945759773254
OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3,0.9671797752380371
Cc1ccc(cc1)c1nc2c(o1)cccc2,0.010697627440094948
N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,0.32606592774391174
NCCNc1cccc2c1cccc2,0.8870989084243774
OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O,0.4889897406101227
CC(=O)N,2.0774004951817915e-05
OCNC(=O)NCO,0.09726770222187042
CCCCCC(=O)OCC,9.938527227859595e-07
NCC(=O)O.Cl,7.026300590950996e-05
CCC12OC2O1,0.9999998807907104
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl,5.879567652300466e-06
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C,0.9999185800552368
O[C@@H](c1ccccc1)C#N,8.031642209971324e-05
NNc1ccc(cc1)[N+](=O)[O-],0.9999607801437378
Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-],0.4671056866645813
CC(CON=O)C,0.9999993443489075
Nc1sc2c(n1)cc(c(c2)C)C,0.9916008710861206
O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N,0.10068198293447495
C/C=C\c1ccc(c(c1)OC)O,0.0029871806036680937
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2,0.9992350339889526
Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C,0.5812298655509949
OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO,0.6057090759277344
Cc1cc2ncccc2c2c1n(C)cn2,0.9682422876358032
COc1ccccc1C[C@H]1CO1,0.9989076852798462
OC[C@H](COP(=O)(O)O)O.[K+].[K+],0.0003160555206704885
Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2,0.6882418990135193
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N,1.0
O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C,0.8009034395217896
CCCON=O,0.9999998211860657
ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2,0.761580228805542
Cc1ccc(c(c1)[N+](=O)[O-])C,0.5756465196609497
O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC,0.9917203783988953
Oc1cccc2c1ccc1c2ccc2c1cccc2,0.9692540168762207
O=C(c1cnccc1C(F)(F)F)NCC(=O)O,0.00155628880020231
O=CN(c1ccccc1)O,0.40429678559303284
O=C=NC1CCCCC1,0.44933193922042847
O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1,0.00017871204181574285
O=NN1CCCCCCCCCCCC1,0.4092525839805603
O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C,0.04827653616666794
N#C[Se]Cc1ccccc1,0.8079110980033875
Cc1ccc(c(c1)S(=O)(=O)O)N,0.7573388814926147
COc1cc(CCC(=O)C)ccc1O,0.6956740617752075
CC1=CC[C@H]2C[C@@H]1C2(C)C,5.20451067131944e-05
Clc1nncc2c1nccc2,0.02098519541323185
ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl,0.9999996423721313
N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N,1.0
COc1cc(cc(c1O)OC)C(=O)C,0.4429751932621002
OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.9999883770942688
CCCCNCCCC,3.2529420934679365e-08
[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-],0.9927635192871094
CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,8.697988232597709e-05
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.4244674742221832
CCCCCCCCCCCCCC[C@@H]1OC1,3.819377980107674e-06
Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C,0.03688634932041168
CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C,0.00670656468719244
[O-][N+](=O)c1cnc(n1C)C,0.7065770030021667
OCCCCCCC/C=C/C=C/C,0.26787102222442627
CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O,0.9780968427658081
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.192526176571846
O=C1NC2(C(=O)N1CCN1CC1)CCCCC2,0.19111311435699463
O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl,0.391997754573822
C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C,0.14311954379081726
O1CCC2(CC1)CO2,0.9999994039535522
Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,0.9925123453140259
Cc1ccncc1,7.25691080560864e-08
C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C,5.456408689497039e-05
c1ccc2c(c1)cc1c(c2)c2ncccc2cc1,0.9670573472976685
CC(=CC1C(C1(C)C)C(=O)O)C,0.02626514434814453
CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C,0.9491244554519653
Nc1cc(C)c(c(c1C)[N+](=O)[O-])N,0.9216223955154419
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.00261878315359354
CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.003001292934641242
CN(CC[C@@H](N(C)C)C)C,0.3916662335395813
c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1,0.9895984530448914
CC(c1c(C)n(n(c1=O)c1ccccc1)C)C,0.15714727342128754
Nc1nc2c(n1C)ccc1c2cncc1,0.9973181486129761
CCCC(=C)C=O,0.7824302911758423
OCc1cc2ccc3c4c2c(c1)ccc4ccc3,0.9956561923027039
COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1,0.9920152425765991
Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl,0.9995931386947632
C1C2SCC=CN2C1=O,0.17548123002052307
O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.857714056968689
OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O,0.6251822113990784
ClN1C(=O)N(C(C1=O)(C)C)Cl,0.9998946189880371
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2],0.0046601141802966595
O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C,0.9998393058776855
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C,0.00010216316150035709
CC(=O)Nc1ccc(cc1)S(=O)(=O)N,0.011989201419055462
Clc1ccc2c(c1)oc1c2cccc1,0.20724372565746307
[O-][N+](=O)c1ccc(c(c1)Cl)N,0.9998877644538879
CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C,0.9983375668525696
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9999993443489075
Cc1cnccn1,0.0011180518195033073
Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl,0.8665239214897156
CCCCCCCCOc1ccc(cc1)C(=O)O,6.699800110254728e-07
CCc1cccc(c1N)C,0.5306355357170105
OCCSN=O,1.0
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.018800601363182068
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S,0.31162723898887634
C1CCCCC[C@H]2[C@H](CCCC1)O2,4.5246661102282815e-06
Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O,0.006217467598617077
Fc1ccc2c(c1)cccn2,0.6158231496810913
CC[C@H](OS(=O)(=O)C)C,0.99994295835495
OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O,0.011367409490048885
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC,0.9999486207962036
NNc1nncc2c1nccc2,0.940382182598114
ClCc1ccc(cc1)Cl,0.369789183139801
COc1ccc(ccc1=O)[N+](=O)[O-],0.7108300924301147
OC(=O)c1ccccc1.[Na+],3.531506820309005e-07
O=c1ccoc(c1O)C,0.5036108493804932
O=S1(=O)CCCCO1,0.9999545216560364
c1ccc2c(c1)[nH]cn2,0.001268806285224855
C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+],0.0025829095393419266
Cc1ccc2c(c1)ccc1c2cccc1,0.9899946451187134
[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,0.043693605810403824
COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,0.19913193583488464
CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C,0.9999980926513672
O=C1CCc2c(O1)cccc2,0.0008023151312954724
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2,0.8685985803604126
O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1,0.996118426322937
OC(=O)c1sccc1S(=O)(=O)N,1.528691655039438e-06
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1,7.141321111703292e-05
N[C@@H](C(=O)O)CS,0.772037148475647
OC(=O)CCCCC(=O)O,2.2002518562658224e-07
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-],0.6071900129318237
Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N,0.00023333872377406806
BrCc1ccc(cc1)[N+](=O)[O-],0.8883484601974487
O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2,0.20199155807495117
CC12OOC2(C)c2c(O1)ccc1c2cccc1,0.9734285473823547
O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl,0.00020694572594948113
N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,1.4310843653220218e-05
COc1c2ccccc2[n+](c2c1cco2)[O-],0.9163298606872559
N#N=NCC(C(C(C(C(=O)O)O)O)O)O,0.9999992251396179
CCCN(c1snc2c1cccc2)C(=O)CCCl,0.39364925026893616
COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C,0.9466994404792786
Nc1ccc2c(n1)n1cccc(c1n2)C,0.999991774559021
CCCC(=O)Cl,0.8966268301010132
COc1c(Cl)cc(c(c1C(=O)O)Cl)O,0.022109491750597954
CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+],0.7569819688796997
NCCCl,0.8031995892524719
O=C1c2ccccc2C(=O)c2c1cccc2,0.503438413143158
[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-],0.9793796539306641
[O-][N+](=O)c1cccc(c1N)N,0.974341869354248
COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C,0.013414442539215088
O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,0.2021230161190033
CC(=O)c1ccc(c(c1Cl)Cl)Cl,0.28116121888160706
CC(=O)CCl,0.9823916554450989
O=CC=CNCCCCC(C(=O)O)N,0.8818650245666504
CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C,0.9960052371025085
Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O,0.27557721734046936
OCC(C1OC(=O)C(=C1O)O)O,0.0029666724149137735
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,0.010510483756661415
CC(COC(=O)C(=C)C)O,0.0007951293955557048
Cl[C@@H](C=C)CCl,0.999946117401123
CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C,1.7068639408535091e-06
BrCc1ccccc1CBr,0.5717343091964722
O=NN(C(=O)N)CCC[C@H](C(=O)O)N,0.999882698059082
C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO,0.6631279587745667
OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3,0.8118773698806763
OC(=O)c1occc(=O)c1O,0.27368655800819397
CCOC(=O)C(CS)N,0.29571133852005005
OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,0.0003262956743128598
Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2,0.009670981205999851
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],0.9999426007270813
CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C,0.3252723217010498
CNC(=O)N(C(=O)NC)O,0.6145901679992676
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3,0.9993756413459778
CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,0.21067042648792267
[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9999988675117493
CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC,0.9952904582023621
OC(=O)C(CC(=O)c1cccc(c1N)O)N,0.8202157020568848
CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl,0.0002687706728465855
Oc1ncnc(c1)O,0.12572605907917023
Oc1cccc(c1C)O,0.6674143671989441
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,0.9984811544418335
O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C,0.784955620765686
[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2,0.9999971389770508
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C,0.23432044684886932
O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.7425365447998047
O=c1cc(n(n1c1ccccc1)C)C,0.60997474193573
BrCCOC(=O)CC(C(=O)OCCBr)O,0.9999969601631165
CCNC(=O)CC[C@@H](C(=O)O)N,0.002336102072149515
CC(OC(=O)Cc1ccccc1)C,2.8114445171922853e-07
OCc1ccc(cc1)OC,1.2949634538017563e-06
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC,0.06969954073429108
CC(Nc1snc2c1cccc2)C,0.1674421727657318
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1,0.9999986886978149
c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1,0.8335504531860352
Sc1nc2c([nH]1)cccc2,0.020386090502142906
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O,0.03724624961614609
O=S1(=O)OCCCO1,1.0
FC(C(C(Cl)(F)F)(F)F)Cl,0.00010238795221084729
CC/C=C/C=C/C=C/C=C/OCC(CO)O,0.9783416986465454
O1C[C@@H]1COc1ccccc1,1.0
N#Cc1cccc2c1nccc2,0.5731230974197388
CC[C@H](c1ccccc1O)C,2.5665771318017505e-05
Cc1c2cccc(c2nc2c1ccc1c2cccc1)C,0.9885635375976562
N[C@H](C(=O)O)CS/C=C/Cl,0.9254366755485535
Cn1sc(cc1=O)Cl,0.9998941421508789
FC(C(F)(F)F)F,2.6794450036504713e-07
Cc1ccc2c(c1)c1cc(C)ccc1cc2,0.7494235038757324
C1CCC2C(C1)c1ccccc1CC2,0.316030353307724
CNc1ccc2c(c1C)nc(cn2)c1ccccc1,0.9257400631904602
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C,0.15229763090610504
OC1CCN(CC1)N=O,0.9999998211860657
OCC(C(=O)NNCc1ccc(c(c1O)O)O)N,0.9994009137153625
O1CCOCC1,0.721636950969696
CCCCOP(=O)(OCCCC)OCCCC,0.0003331013722345233
c1cc[n+]2c(-c3cccc[n+]3CC2)c1,0.7961438298225403
C=CC1CC2CC1C=C2,1.671181621532014e-06
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1,0.8385562896728516
CCN(C(=O)N(c1ccccc1)CC)c1ccccc1,0.0006115955184213817
O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.857714056968689
O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O,0.9833074808120728
COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC,0.2487024962902069
Clc1ccc2c(c1)cccc2,0.3467068076133728
Clc1ccc(c(c1)Cl)N,0.6775279641151428
[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C,1.0
OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C,0.00014569875202141702
[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl,0.1240195482969284
CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,0.002823981223627925
CC[C@@H](CN)O,0.1999238282442093
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1,0.19916027784347534
O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.014596986584365368
[O-][N+](=O)c1cccc2c1snc2Cl,1.0
CCCCCCOC[C@H]1CO1,0.9999979734420776
[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C,0.6401829123497009
[O-][N+](=O)c1ccccc1C(=O)C,0.9994975924491882
Nc1cc([N+](=O)[O-])c(cc1Cl)N,0.9999992251396179
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N,0.9562416076660156
CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C,0.9989866018295288
[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9998840093612671
CCCCN(CCCC)CCO,7.559081609542773e-07
CCCN(CCCC(=O)O)N=O,1.0
c1ccc2c(c1)c1sc3c(c1cc2)cccc3,0.6759165525436401
C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C,0.40232405066490173
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C,0.9963319897651672
O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S,0.19484993815422058
[O-][N+](=O)c1c(O)ccc2c1cccc2,0.09503839910030365
COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-],0.563602864742279
CCCON(C(=O)c1ccccc1)OC(=O)C,0.9999736547470093
COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.9986391067504883
Nc1ccc2c(n1)c1ccccc1cc2,0.9995466470718384
C=CCc1cc(OC)c2c(c1)OCO2,0.12945213913917542
O1CCOCCOCCOCC1,0.6298074722290039
OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C,0.5078140497207642
[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9974063038825989
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl,0.8082712888717651
C[C@H](COC[C@H](O)C)O,0.05943569540977478
Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F,0.9974203109741211
CCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.7380984425544739
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.806750476360321
Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O,0.1767585426568985
OC(=O)c1cccnc1,0.00025427452055737376
C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1,0.9607499241828918
CC(=C)C(Cl)C,0.7415459752082825
CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl,0.005476871505379677
Cc1ccccc1/N=N/c1ccc(c(c1N)C)N,0.9935172200202942
OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C,0.9914671182632446
Nc1[nH]c(=O)c2c(n1)[nH]nn2,0.233240008354187
Cc1cc2cccnc2c(c1)C(=O)O,0.27767571806907654
Cn1cnc2c1ccc1c2cccn1,0.79326331615448
ClCCOC(=O)Cl,0.805657684803009
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0.8006738424301147
CCOC(=O)CC(=O)CCl,0.2921953797340393
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C,0.08654119074344635
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.000920671212952584
CCCCOc1ccc(cc1)N=O,0.8410499691963196
CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C,0.021422836929559708
COc1ccc(cc1)/C(=C\C(=O)O)/Br,0.9954260587692261
O=c1ccc2c([nH]1)ccc1c2nc(n1C)N,0.9904586672782898
Oc1cccc(c1)/C=N/c1snc2c1cccc2,0.9760347604751587
OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3,0.4849415421485901
OC(C(=O)O)Cn1cncn1,0.7427117824554443
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9986383318901062
OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2,0.999900221824646
[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9999841451644897
[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O,0.6331259608268738
CC(C(CBr)Br)Cl,0.9889812469482422
CCCCCNc1snc2c1cccc2,0.00021947543427813798
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl,0.02525453269481659
O=NN(CC(=O)C)C[C@H](O)C,1.0
Nc1ccc(c(c1)[N+](=O)[O-])O,0.9944254159927368
CC(=O)OCN(N=O)CCCl,1.0
O=C1NC(=O)N[C@@]1(C)c1ccccc1,0.054145507514476776
COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C,0.780758261680603
CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2,0.0033031615894287825
CCOP(=S)(SCSC(C)(C)C)OCC,0.036766983568668365
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.1268213838338852
CCCc1cc(O)nc(n1)S,0.00709544587880373
COc1ccc(cc1)C=C,0.2758205831050873
O=C1c2ccccc2-c2c1cccc2,0.5797127485275269
O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-],0.9999998211860657
N#CC(=Cc1ccccc1Cl)C#N,0.7970532178878784
O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2,0.6782376170158386
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C,0.0030994517728686333
CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C,0.9997411966323853
O=NN(c1ccccc1)C,0.9923005104064941
COc1ccc(cc1)C(=O)C1OC1c1ccccc1,0.7720935940742493
Nc1ccc(c(c1)C(=O)O)O,0.3871224522590637
Nc1cccc(c1)[N+](=O)[O-],0.9989479184150696
CCC(C)(C)C,2.645549890267773e-10
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1,0.99394291639328
O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,0.9994785189628601
OCc1ccc2c3c1-c1ccccc1-c3ccc2,0.532599925994873
OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N,0.7335801720619202
COc1cc2nc3cc(N)c(cc3nc2cc1N)OC,0.9997798204421997
O=C(c1ccccc1)OOC(=O)c1ccccc1,0.5051547884941101
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9999302625656128
CCNc1nc(NC(C)C)nc(n1)O,4.0049097151495516e-05
O=C/C=C/c1ccccc1[N+](=O)[O-],0.999900221824646
BrCC(=O)c1ccc(cc1)Br,0.4193509519100189
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.0016243113204836845
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC,0.9992106556892395
CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C,0.1071120947599411
ClCCN([P@]1(=O)NCCCO1)CCCl,0.9999265670776367
NNc1nncc2c1ccnc2,0.9991697072982788
ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl,0.5599832534790039
Cc1cc2ccccc2c2c1c1ccccc1cc2,0.9740601778030396
c1ccc(cc1)Nc1ccccc1,0.06230536848306656
OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2,0.5103040337562561
OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2,0.8067933320999146
[O-][N+](=O)NC,0.3754793107509613
CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C,0.8232108354568481
Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl,0.9994810223579407
Oc1ccnc2c1cccc2,0.7897986173629761
OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N,0.8202157020568848
c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1,0.9999996423721313
CNc1nc(OCC(F)(F)F)nc(n1)N,6.210768333403394e-05
C1COC1=O,0.8980230093002319
CCN(CC)N,0.7819920182228088
CCN(c1ccc(c(c1)O)N=O)CC,0.06175484135746956
OC(=O)C(Cl)(Cl)Cl,0.00948549248278141
Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1,0.9187871217727661
CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N,0.9916768074035645
NC(=O)C1CO1,1.0
C=CC(=O)N1CCN(CC1)c1ccccc1,0.19954046607017517
[O-][N+](=O)c1cccc2c1nc1ccccc1n2,0.8818435668945312
O=NN(c1cccnc1)C,0.697160005569458
OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,3.7050090213597286e-06
CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,0.0006482634926214814
FC(COc1nc(N)nc(n1)N)(F)F,6.80934562069524e-08
ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1,0.024197539314627647
CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C,0.005164520349353552
COc1ccc2c(c1OC)nc1c(c2OC)CCO1,0.44863834977149963
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,0.23291639983654022
CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C,0.999072253704071
CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.819801926612854
O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C,0.9805462956428528
O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O,0.010478988289833069
Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1,0.9034944772720337
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2,0.9992624521255493
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C,0.9466994404792786
O=NN1CCNC1=O,1.0
O=c1n(Cl)c(=O)[nH]c(=O)n1Cl,0.0037230041343718767
O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN,0.0038887467235326767
COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.9502549171447754
C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1,0.7084633111953735
c1ncn[nH]1,0.26325148344039917
CC(CCOC(=O)C)C,8.783270573076152e-07
OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C,0.00271519529633224
CC1=CC1,0.016200393438339233
O=C1CCC(N1C)c1cccnc1,0.005767982453107834
CC(=O)N(c1ccc2c(c1)cccc2)O,0.9969283938407898
ClC(C[C@@H]1OC1)(Cl)Cl,1.0
[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3,1.0
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,8.417503522650804e-06
Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1,0.0321754589676857
OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],0.9989268183708191
CCc1ccc(cc1)C,0.00010578130604699254
COc1ccccc1c1ccccc1,0.4848526418209076
Sc1ncc(c(n1)O)C,2.2485278350359295e-06
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,0.03283717483282089
OC(c1c(C)cccc1[N+](=O)[O-])O,0.3055630624294281
CSC(/C=N\O)(C)C,0.0007022992940619588
O(Cc1ccccc1)C[C@H]1OC1,1.0
CCC(c1cccc(c1)OC(=O)N(N=O)C)CC,0.847438633441925
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,3.7653543927262945e-07
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9999588131904602
CCOc1nc(ns1)C(=O)O,0.47352322936058044
CCC(C(=O)NC(=O)N)(CC)Br,0.07564006000757217
ONc1ccc(c(c1)Cl)Cl,0.004642719868570566
[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl,0.7596449255943298
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,0.4889897406101227
C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2,0.9667169451713562
COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O,0.14475002884864807
Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.0005614670808427036
OCC12OOC2(CO)Oc2c1cccc2,0.3882177174091339
CNC(=O)Nc1ccccc1,0.000321606348734349
OCCCO/C=C/C=C/C=C/C=C/C=C/CC,0.9123594164848328
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C,0.1556023359298706
CC(=O)NN,0.9933950304985046
OCCCN=N,0.9999772906303406
CCCCN(/C(=N/O)/C=O)N=O,0.8018242716789246
OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,2.7393874916015193e-05
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C,0.1998986154794693
CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O,0.9994940757751465
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C,0.9941855669021606
Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,2.3016906197881326e-05
[S-]C(=S)NC.[Na+],0.07133514434099197
CSCCC=O,0.6509480476379395
O=Nc1cccc(c1C)[N+](=O)[O-],0.9998931884765625
Cc1cccc2c1nn[nH]2,0.40506067872047424
Nc1cccc(c1)Cl,0.19993115961551666
Nc1cc(C)c(c(c1)[N+](=O)[O-])N,0.9999994039535522
C[N+](Cc1ccccc1)(C)C.Cl,1.1132100325994543e-06
Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.9999954104423523
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1,0.0029935655184090137
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,0.09114669263362885
COC1=CC(=O)C=CC1=O,0.46633777022361755
CCOc1snc(n1)C(Cl)(Cl)Cl,0.9999197721481323
CCCCCCCC/C=C\CCCCCCCCN,0.0038887467235326767
CC(=C)C#N,0.010549759492278099
C[n+]1c2ccccc2cc2c1cccc2N.Cl,0.9998563528060913
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,2.2398449800675735e-05
CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0.0034700650721788406
OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C,0.05009728670120239
CCCCCCc1ccc(cc1O)O,0.0002537584805395454
CC(=O)c1ccc[nH]1,0.06883112341165543
OC(=O)Cc1cccc2c1cccc2,0.030129944905638695
OC1c2cc3ccccc3c3c2c2c1cccc2cc3,0.7684696316719055
Cc1cccc(c1O)C,0.4924101233482361
Clc1ncccc1Cl,0.7955380082130432
ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N,0.03687727823853493
ONc1nc(N)nc2c1[nH]cn2,0.9891685247421265
O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+],0.0014985252637416124
ClCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.9588263630867004
ClCCP(=O)(O)O,5.5847289331723005e-05
CCCCOCC=O,0.7132757306098938
Cc1cccc(c1)O,2.412525464023929e-05
Nc1ccc(cc1)CCc1ccccc1,0.8413876295089722
Clc1ccc2c(c1)c1ccccc1o2,0.23924526572227478
Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1,0.9994279742240906
c1ccc(cc1)c1nc2c(o1)cccc2,0.005803666077554226
COP(=S)(OC)Cl,0.29308125376701355
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1,0.8040845990180969
Clc1cccnc1,0.44778361916542053
COC(=O)c1oc(c(c1Cl)Cl)N,0.5470486879348755
CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3,0.47350531816482544
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3,0.9566785097122192
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,0.4871181845664978
Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1,0.9998270869255066
OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C,0.46360307931900024
CCCCCCC=O,0.036202363669872284
O=CC(=O)C,0.32924431562423706
ONc1cccc(c1)c1ccccc1,0.9996272921562195
O=C1NS(=O)(=O)Cc2c1cccc2,0.0005776881007477641
OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-],0.9994869232177734
Oc1ccc2c(c1)OCO2,0.09142771363258362
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N,0.43874436616897583
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O,0.9532965421676636
CC(C(=O)NCc1ccc(cc1)Cl)Br,0.9156690835952759
OC(=O)C[N+](C)(C)C,8.699291065283887e-09
BrCc1cccc2-c3c4c(-c12)cccc4ccc3,0.9980258941650391
O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl,1.1557764082681388e-05
CCNS(=O)(=O)c1ccccc1C,0.06210876628756523
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.0006243068492040038
O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,0.0001277717819903046
O=C/C(=C/c1ccccc1)/Br,0.1583215743303299
c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1,0.9933231472969055
OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2,0.9317537546157837
COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O,0.06150849536061287
c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1,0.9999510645866394
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.9873266220092773
Nc1cccc2c1cc1ccccc1c2,0.9965025782585144
OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C,0.594002902507782
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,0.9998265504837036
CCCCC=O,0.2300175130367279
C/C(=C/C)/C#N,2.780955946946051e-05
COc1cc(/N=N/c2ccccc2)ccc1N,0.9996187090873718
O=S1(=O)CCCC1,0.23038867115974426
[O-][N+](=O)c1ccccc1[N+](=O)[O-],0.9999880790710449
CCSCC[C@@H](C(=O)O)N,0.007180436048656702
[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2,0.9999402761459351
Clc1cc(Cl)c2c(c1O)nccc2,0.0005404065595939755
Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O,0.0012199940392747521
CC/C=C/1\OC(=O)c2c1cccc2,2.8633448891923763e-05
CC(=S)N,9.495770063949749e-05
C=C[Si](Cl)(Cl)C,0.019769273698329926
COC(=O)C(Cl)C,0.9958702325820923
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1,0.7796887159347534
CCCN(C(=O)SCC)CCC,0.026491066440939903
ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.8438173532485962
ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC,0.14098049700260162
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C,0.23752367496490479
COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,0.2588321566581726
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-],0.9903422594070435
CCCCN(N=O)CCCC,0.9945299029350281
Cc1c[nH]cn1,0.006583890412002802
NC(=O)N=NC(=O)N,0.9997340440750122
O=NN(Cc1ccc(cc1)C(=O)O)C,0.6197463870048523
COS(=O)(=O)OC,0.9988204836845398
OC(=O)Cc1c[nH]c2c1cccc2,1.421423348801909e-06
ClCC(=C)Br,0.9999643564224243
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.0024633004795759916
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,0.9401553273200989
OCOC(C)(C)C,1.1428536339508355e-08
CCCCOc1ccc(cc1)CC(=O)NO,0.9968754053115845
CC(ON(C(=O)c1ccccc1)OC(=O)C)C,0.9999977946281433
O=C([C@]1(C)OC1)Nc1ccccc1,0.9999863505363464
CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C,0.9962916374206543
Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl,3.653997850960877e-07
OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.9883826971054077
NC(=S)Nc1cccc2c1cccc2,0.7983624935150146
CC/C=C/CC/C=C/C=O,0.007479570806026459
O=C/C=C/c1ccc(cc1)N(C)C,0.9798910021781921
NC(=N)NC#N,2.8093316359445453e-05
[O-][N+](=O)c1ccccc1S(=O)(=O)O,0.2754104435443878
OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.8817261457443237
COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO,0.994504451751709
O=NN(c1ccncc1)C,0.9050251245498657
Cc1ccc(c(c1)C)O,0.5860465168952942
O=C/C(=C(/C(=O)O)\Br)/Br,0.9999977946281433
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-],0.9999998807907104
CN([N+](=O)[O-])C,0.9987764358520508
CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C,0.8813813924789429
COc1cc(F)ccc1[N+](=O)[O-],0.9822953939437866
O=C/C=C/c1ccccc1,0.9991321563720703
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,0.0025497684255242348
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N,0.0014088653260841966
CCOc1ccccc1N,0.4249953329563141
NNC(=O)N,0.9278054237365723
CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N,0.9916768074035645
CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C,0.998713493347168
OCCCN(N=O)CC,1.0
OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C,0.04456569254398346
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC,0.9979503750801086
Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.999897837638855
CCCCCCCCCCO,1.2970233775888573e-09
CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C,3.1757513170305174e-06
O[C@@H]1COC(=C(C1=O)O)C,0.9433566927909851
OC(=O)CCc1ccccc1,8.477239816784277e-07
CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.8214662671089172
[O-][N+](=O)c1ccc(c2c1cccc2)C,0.9994927644729614
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.04398190975189209
Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1,0.8641058802604675
OC(=O)c1cnccc1C(F)(F)F,9.938018774846569e-05
CCCCCC[N+](=O)[O-],0.16959330439567566
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O,0.06461604684591293
CCCCCCCCSCN1C=CN(C1)C,0.4213887155056
CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1,0.3017914891242981
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-],0.9999996423721313
OCC1CCCO1,4.695926691056229e-06
CC(C1=CC(=O)C(=CC1=O)C)C,0.0011953233042731881
CCc1ccc(nc1)C,2.434863517919439e-06
CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl,0.999956488609314
OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C,0.0033320547081530094
FC(C(F)(F)F)Cl,3.077263727391255e-06
Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-],0.8283805847167969
OCc1ccc(o1)C=O,0.3962778151035309
Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O,0.00040392400114797056
OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,0.002275660168379545
Cc1ccccc1OC[C@H]1CO1,0.9997764825820923
[O-][N+](=O)[CH-]CCCC,0.18605878949165344
Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,0.9982303380966187
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br,0.004078914411365986
CC1CCC2CC1C2(C)C,5.8201221690978855e-06
Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C,0.9741725921630859
Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O,0.16300034523010254
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.9962711334228516
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C,0.9999826550483704
O=NN1CCC[C@@H](C1)O,1.0
O=Cc1ccc(cc1)[N+](=O)[O-],0.9985971450805664
OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1,0.7756288051605225
OC(=O)CCP(=O)(O)C,3.621378823481791e-07
OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1,0.7842720746994019
CC(=O)NNC(=O)c1ccccn1,0.6680561900138855
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+],0.0046601141802966595
CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1,0.05121888592839241
c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1,0.2078150063753128
NC(=O)C12OC2C(NC1=O)(O)c1ccccc1,0.6032267808914185
COC(=O)C(Cc1ccc(cc1)Cl)N,0.016536114737391472
C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl,0.8201154470443726
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C,0.9937900304794312
[O-][N+](=O)c1cnc(s1)N,1.0
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl,0.9999448657035828
OC(=O)Cc1ccc(cc1)N,6.21723029325949e-06
Oc1c2ccccc2nc2c1cccc2,0.790374219417572
CC1=CC[C@@H](CC1)C(=C)C,8.88007998582907e-05
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O,0.9997825622558594
CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2,0.9740354418754578
COc1nc(C)nc(n1)N,0.0030077211558818817
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C,0.016785893589258194
[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C,0.9999997019767761
COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.85679692029953
CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1,0.00315394951030612
CC(C[C@@H]1NC(=O)CNC1=O)C,0.001554044196382165
OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO,0.42487668991088867
ClCCNCCCl,0.9970389604568481
CCC(=O)n1ncc(c(c1=O)Cl)Cl,0.031776998192071915
ClCC(=O)CCl,0.9999829530715942
O=C/C(=C\c1ccccc1)/C,0.42385926842689514
O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2,0.4329832196235657
COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N,0.792273223400116
CCCCCN(N=O)CCCCC,0.5664206147193909
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,6.40810469576536e-07
O=Nc1ccc2c(c1)cccc2,0.9999246597290039
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C,0.03353861719369888
Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-],0.9460949897766113
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C,0.0030835834331810474
ClCc1ccccc1CCl,0.2843613624572754
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,0.000906617206055671
CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C,0.9962862133979797
COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,0.9991504549980164
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C,1.145836108662479e-06
c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1,0.9934705495834351
CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC,9.75662078417372e-06
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-],0.857832133769989
c1ccc(cc1)P(c1ccccc1)c1ccccc1,0.0015524399932473898
OCc1c(CO)cnc(c1O)C.Cl,0.017182815819978714
COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-],0.9670095443725586
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2,0.9994570016860962
O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2,0.00011071539483964443
Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2,0.46100130677223206
CC(O)(C)C,3.5057025797868846e-06
COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C,0.18568578362464905
BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3,0.8883325457572937
Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0.002974106464534998
CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C,1.7342532373731956e-05
Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1,0.9737204313278198
OCCNc1ccc(c(c1)O)C,0.9259485006332397
[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1,0.9638546109199524
Nc1ccc(cc1)/C=C/c1cccc(c1)Cl,0.9999760389328003
ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl,0.9884273409843445
FC(C(C(F)(F)F)F)F,3.84557424695231e-05
CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999992251396179
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC,0.9999961853027344
COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,0.01832706481218338
Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl,0.9595339894294739
[O-][N+](=O)c1ccc(o1)c1cscn1,1.0
CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O,1.2119184589209908e-07
COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl,0.8000221252441406
[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O,0.9995771646499634
CCN(c1ccccc1)N,0.9999772310256958
OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.9940837025642395
Cc1cccc2c1-c1ccccc1C2C,0.9993707537651062
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+],0.003769905073568225
OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,0.0002164340839954093
Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl,0.9890609979629517
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.040907714515924454
Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,0.5951928496360779
Oc1[nH]cnc2-c1cnn2,0.008840336464345455
N#N=NCCC(C(=O)O)N,1.0
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O,0.9976328015327454
ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.8781006932258606
C1CC[C@H]2[C@@H](C1)O2,0.41561204195022583
Fc1cc2ccccc2c2c1cccn2,0.9991912841796875
Nc1ccn(c(=O)n1)CC(CN=N#N)O,0.9999960064888
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.0008973554940894246
COc1cc(Cl)c(cc1Cl)OC,0.27184146642684937
O=NN([C@@H](c1ccccc1)OC(=O)C)C,0.7923960089683533
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0001230945490533486
Nc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9999866485595703
NCCNCCNCCN,0.794218897819519
NC(=N)c1ccccc1,0.00036943843588232994
CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1,0.004243549890816212
ClCCN(c1ccc2c(c1)cccc2)CCCl,0.8546035885810852
O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-],1.0
Nc1cc(N)c(c(c1)[N+](=O)[O-])C,1.0
OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.9924834370613098
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,0.9977023005485535
OCCn1c(CO)ncc1[N+](=O)[O-],0.9996980428695679
C=CCCCC[C@@H]1OC1,0.9941909909248352
Nc1ccc(cc1)S(=O)(=O)O,0.00013441230112221092
COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C,0.03744892403483391
CCSCCOP(=S)(OC)OC,0.0025524008087813854
Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C,0.9999998807907104
O=C(c1ccccc1N)OC/C=C/c1ccccc1,0.48988285660743713
ONc1ccccc1C,0.9981352686882019
OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,0.039171695709228516
Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9999958276748657
OCC#CCO,0.03155272454023361
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C,0.7186731100082397
Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1,0.004342307802289724
COc1ccccc1N=Nc1c(O)ccc2c1cccc2,0.9924532175064087
Cc1ccc(c2c1cccc2)C,0.9005230069160461
O=NN(CC(=O)C)CC(=O)C,0.8066967725753784
CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,4.547825483314227e-06
COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC,0.6722394227981567
O=NN(Cc1ccc(cc1)Br)C,0.9862459897994995
O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C,0.001604051562026143
Cn1cc2c(n1)cc(cc2)[N+](=O)[O-],0.8776558041572571
OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O,0.2607617974281311
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O,0.0009856296237558126
COC(C)(C)C,1.8455732060829177e-05
[O-][N+](=O)c1cccc2c1n[nH]c2,0.9999809265136719
[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-],0.9999950528144836
[O-][N+](=O)NC(=N)N(N=O)CCCCC,0.9999998807907104
Nc1ccc(cc1)Nc1ccccc1,0.9999994039535522
OCCN1CC1,0.9999938011169434
O1CC1COc1ccc(cc1)Cc1ccccc1,1.0
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC,0.9999920725822449
CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C,0.006081828381866217
O=C1NCCN1c1nccs1,4.784015800396446e-06
CC(CN(CC(C)C)CC(C)C)C,0.06394277513027191
CCCCCNCCCCC,1.9110548237222247e-06
N#Cc1ccc2c(c1)nc(n2C)N,1.0
Oc1cc(O)c2c(c1)oc(=O)cc2C,0.0009113733540289104
COCCl,0.8008238673210144
OCCCBr,0.9999998211860657
OC1=C(O)C(=O)C1=O,0.3052193522453308
O=C(c1ccccc1N)OC1CCCCC1,0.011072592809796333
COc1cc(ccc1OC)Cc1cnc(nc1N)N,0.31157779693603516
CCc1ccco1,9.869081259239465e-05
[O-][n+]1ccc(cc1)[N+](=O)[O-],0.4155045449733734
OC(=O)C(c1ccc(cc1)Oc1nccs1)C,0.00019703034195117652
N#CCC[C@H](C#N)C,2.0528582354018e-06
[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1,0.007411699742078781
CC[C@H]([N+](=O)[O-])CO,0.002789432881399989
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C,0.9883453249931335
CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC,0.9424969553947449
OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,0.0012708983849734068
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.000618671765550971
O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C,0.010936673730611801
CCCCN(CC(=O)CC)N=O,0.9987982511520386
COC(=O)c1csc(c1S(=O)(=O)N)C,0.12228788435459137
CN(C(c1ccccc1)(c1ccccc1)N(C)C)C,0.060582857578992844
[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C,0.9955054521560669
Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.004291592165827751
OC1CC2C(C1(C)CC2)(C)C,4.1422646290811826e-07
O=C1CCc2c1c1ccc3c(c1cc2)cccc3,0.9132005572319031
COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9998650550842285
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,0.8762211799621582
ClCc1ccc2c3c1-c1ccccc1-c3ccc2,0.997443675994873
CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C,0.3550160229206085
COc1cccc2c1OC1(C2(C)OO1)C,0.8946822881698608
NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.9999788403511047
Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,6.284401479206281e-07
[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1,0.9853644371032715
NC(=O)Nc1nc(C)nc(n1)C(=O)C,3.144067886751145e-05
C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C,0.051307905465364456
CC(C#N)C=C,0.010605553165078163
CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl,0.765365481376648
[O-][n+]1cnc2c(c1N)[nH]cn2,0.9999980926513672
BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br,0.9591715931892395
O=Nc1ccccc1C,0.15964844822883606
CNC(=O)C1=NN=C([CH]1)Br,0.7771905660629272
O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],1.0
Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2,0.9999312162399292
O=NN1CCOCC1,1.0
CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C,0.40108346939086914
CC1(OC1)c1ccc(cc1)Cl,0.5666311979293823
Nc1cccc(c1)c1ccccc1,0.9539699554443359
Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C,0.9999057650566101
Oc1ccc(cc1)c1ccccc1,0.028571974486112595
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C,0.9999826550483704
C1CCCC2C(CC1)O2,4.186334535916103e-06
COc1c2cccc(c2nc2c1cco2)O,0.46207451820373535
CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C,0.8807740211486816
CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C,0.9908661842346191
Clc1ccc(c(c1)Cl)Cl,1.4266451842104289e-07
O1CCOCCOCCOCCOCCOCCOCC1,0.0449146032333374
COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC,0.0005328386323526502
C[C@@H]1CC[C@H](CC1)C(C)C,0.0030820611864328384
CN(C(=N)N(C)C)C,0.5527366399765015
OC(=O)CCCOc1ccc(cc1Cl)Cl,1.4808572359470418e-06
CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,9.564772653902764e-07
BrCc1cccc(c1)[N+](=O)[O-],0.9842848777770996
Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C,0.999709963798523
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C,0.00014567241305485368
OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN,0.9833621978759766
N#Cc1cc(Br)c(c(c1)Br)O,5.719289788430615e-07
OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3,0.9915899038314819
Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C,0.9999615550041199
CC(c1ccc(c(c1)O)C)C,0.12446396052837372
CCOc1cccc(c1)N,0.9557929039001465
CCOc1nc(NC)nc(n1)N,0.02013344317674637
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0011139794951304793
Nc1cc(Cl)c(c(c1)Cl)N,0.11221522092819214
SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O,2.0083685740246437e-05
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.16566333174705505
Ic1cc(Cl)c2c(c1O)nccc2,9.779397259990219e-06
NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2,0.999110996723175
C/C=C/C=C/C=O,0.9996835589408875
Nc1c2ccccc2nc2c1cccc2.Cl.O,0.9814420938491821
NCC(C)C,0.007377707865089178
OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.1911349892616272
CC1=CC[C@H](CC1)C(O)(C)C,0.001639513298869133
O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C,0.44056540727615356
OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1,0.9991116523742676
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C,0.23325881361961365
CSC(/C=N/O)(C)C,0.016475100070238113
O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9877902865409851
Nc1ccc(cc1C)NOS(=O)(=O)O,0.9859462976455688
[O-][n+]1ncc2c(c1)nccc2,0.023080280050635338
OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3,0.0039050965569913387
Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2,1.503243220213335e-05
[O-][n+]1cccc2c1c(O)ccc2,0.3653937876224518
Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N,0.9995548129081726
OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O,0.853395938873291
Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C,4.4003045331919566e-05
OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.9905878901481628
Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O,0.2903256118297577
[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N,0.5245472192764282
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,0.03152173385024071
C[C@@H](ON=O)CC,1.0
O=C/C=C(\CCC=C(C)C)/C,0.0005493293283507228
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,0.8854960203170776
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,9.41001926548779e-05
ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl,0.000513958279043436
[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.5585705637931824
COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,0.025919785723090172
[O-][N+](=O)c1ccccc1C,0.13759222626686096
CCCCN(CCC(=O)O)N=O,0.9999778866767883
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C,0.00026364962104707956
Cc1ccc(c(c1)N)[N+](=O)[O-],0.9824288487434387
CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C,0.2042839229106903
BrCc1ccc(cc1)Br,0.18563076853752136
C[C@@]1(CO1)[C@H]1CO1,1.0
BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,0.9978787302970886
Nc1ccc2c(c1)[nH]c1c2cccc1,0.9999972581863403
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C,0.00015441719733644277
Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,2.2243439161684364e-06
CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2,1.9573946701711975e-05
[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-],0.9933644533157349
C=CC(=C)Cl,0.9382306933403015
O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O,0.9521037340164185
COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4,0.31299641728401184
COc1ccc(cc1)CN(c1ncccn1)CCN(C)C,0.005146799609065056
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,0.002202311996370554
OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O,0.6426010131835938
Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl,0.18974536657333374
CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O,0.0013194514904171228
Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br,3.889248603172746e-07
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2,0.9994950294494629
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl,0.013429449871182442
CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1,0.8389824032783508
OC(=O)/C=C/c1ccccc1[N+](=O)[O-],0.9849078059196472
CCOc1ccc(cc1)[N+](=O)[O-],0.649445652961731
CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,0.0030662838835269213
O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2,0.9992726445198059
O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl,7.4863011832349e-05
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O,5.290687568049179e-07
CC(Oc1ccc(cc1)Nc1ccccc1)C,0.601414680480957
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O,0.01122804544866085
CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC,0.9998294711112976
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O,0.15044686198234558
c1ccc2c(c1)c1ccc3c(c1cc2)cccn3,0.9996655583381653
Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,1.8108578387909802e-06
COC(=O)CCC(=O)OC,0.3378998637199402
CCn1c2ccc(cc2c2c1cccc2)N,0.9951848983764648
[O-][N+](=O)c1scc(c1)C(=O)N,0.9999963045120239
COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4,0.9812270402908325
CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,7.240169361466542e-05
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O,0.0042463140562176704
O=c1[nH]ncc2c1cccc2,0.003079889575019479
O=C1CCC(=O)O1,0.06692665815353394
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1,3.2543994166189805e-08
O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C,0.009318333119153976
Cn1cnc(c1c1ccccc1)[N+](=O)[O-],0.999534010887146
Fc1c(F)c(F)c(c(c1F)Cl)F,0.08537320792675018
[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1,0.999997615814209
OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1,0.4521868824958801
ClCC1=C(Br)C(=O)OC1,1.0
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.017408030107617378
OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9992383718490601
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.043194811791181564
CCOS(=O)(=O)c1ccc(cc1)C,0.9925182461738586
CCC(C)C,2.3440088411930127e-11
OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C,0.8720718622207642
NC(C(=O)O)CSC(C(Br)Br)(F)F,0.6687363386154175
ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl,0.9999879002571106
OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2,0.00011640424054348841
ONc1ccc(cc1)C,0.9962323904037476
Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O,0.3713296055793762
Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1,0.00642935698851943
O=C(C(Br)(C)C)NCc1ccccc1,0.001078745466656983
COc1ccc(cc1)Nc1ccc(cc1)OC,0.998898983001709
O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C,0.00011008704314008355
CC(=O)Nc1ccc2c(n1)cccc2,0.5850182175636292
CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C,0.9720160365104675
OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,0.5067926049232483
C[C@@]1(CO1)C=C,0.0046410332433879375
CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,0.9771291613578796
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,0.4377182126045227
CCCCN(CCCC)N,7.206836016848683e-05
Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-],0.9999998807907104
O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C,0.0002558021806180477
Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2,8.346110917045735e-06
Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,0.31846174597740173
CC(Cl)Cl,0.0009145497460849583
CC1=CC(=O)C(=CC1=O)C,0.45726943016052246
[O-][n+]1cccc(c1)C1CCC(=O)N1C,0.248966783285141
Clc1ccc(c(c1)N)C,0.9650654792785645
O=c1nc[nH]c2c1cccc2,0.012781001627445221
Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.9780866503715515
Cc1ncc2c(n1)CCC2,1.5421213902300224e-05
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3,1.0
O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,5.857419296262378e-07
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.011155437678098679
Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],1.0
CN(C(=S)N(C)C)C,0.3514474332332611
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.055467553436756134
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.9657047390937805
Cc1ccc(c2c1c1ccccc1[nH]2)C,0.9948924779891968
OC(=O)[C@H](O)C,1.4124680092209019e-05
O=NN(C(=O)N)CC(=O)O,0.6144713163375854
OCC1=CCN2[C@H]1[C@H](O)CC2,7.561947859358042e-05
CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C,0.08880121260881424
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2,0.9990761876106262
Cc1cc2c(O)cccc2c2c1cc1ccccc1c2,0.9470415115356445
Nc1ccc2c(c1S(=O)(=O)O)cccc2,0.17054122686386108
Cc1cccc(c1)N,0.012510320171713829
Clc1cccc2c1nccc2,0.9989649057388306
Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2,0.9999703168869019
COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],0.0005269086104817688
OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O,3.114215360255912e-05
COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4,0.8537859916687012
c1cc2cccc3c2c(c1)CC3,0.4700999855995178
Nc1cc2cccc3c2c2c1cccc2cc3,0.9999057650566101
CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C,0.4203794598579407
OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,0.9653129577636719
Cc1cccc(c1)C(=O)O,0.04105708748102188
CCCCCCCCCCCCCCCC(=O)O,3.6695411154141766e-09
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.8337388038635254
COc1cc(N)c(cc1N)OC,0.3597697615623474
CC1(OC1)c1ccc(cc1)Br,0.5425809025764465
ONc1cc(C)ccc1C,0.995888352394104
CNC(=O)ON(C(=O)NC)C(=O)NC,0.9986056089401245
CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C,0.9993366003036499
CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC,0.031048282980918884
CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.004661175888031721
O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2,0.024354685097932816
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O,0.5585995316505432
Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.999965488910675
C[C@H](C(=O)NCc1ccccc1)Br,0.9999808073043823
ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC,0.9999397993087769
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C,0.0007408390520140529
NCC[C@H](N)C,1.684369754784143e-09
CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],0.9993903040885925
O=NN(Cc1cccc(c1)OC)C,0.46800121665000916
O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,0.9973397254943848
Nc1ccc(c(c1)Cl)C,0.057928167283535004
Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O,0.013429449871182442
O=C(Nc1ccc(cc1)O)CC(=O)C,0.1518949568271637
CC(C(=O)NCc1ccccc1)Cl,0.9543449282646179
CCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.28994840383529663
CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1,0.9969733953475952
CCN,0.0002484108554199338
Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1,0.9997256994247437
ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C,0.47340884804725647
Cc1nsc(c1)N,0.9982630014419556
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O,0.004847577773034573
CN1COCN(C1=N)Cc1cnc(s1)Cl,0.19556613266468048
Cc1cccnc1,0.0029795069713145494
Cc1ccccc1S(=O)(=O)N,0.1971566528081894
CC1CCN(CC1)N=O,0.9966953992843628
OC(C(F)(F)F)C(F)(F)F,0.00041713411337696016
CSc1ccc(cc1)Cl,0.0003195387835148722
N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,0.23015162348747253
OC1C(O)c2cccc3c2c2c1cccc2cc3,0.7495611906051636
ClCc1c2ccccc2cc2c1cccc2,0.9724255800247192
O=C1C=C(O)c2c(C1=O)cccc2,0.10225807130336761
CCN(c1ccc(cc1)[N+]#N)CC,0.9999316930770874
OC(=O)C(Br)(Br)Br,0.5473660230636597
O=CN(N=O)C,0.9999998807907104
C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.056636352092027664
COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1,0.6291705965995789
OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O,0.4010407328605652
BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.9989190101623535
[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F,0.4910808503627777
[O-][N+](=O)c1cccc2c1cccc2,0.9827890396118164
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+],2.5242974516004324e-05
OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O,0.10817736387252808
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C,0.014420675113797188
[O-][N+](=O)c1ccccc1c1ccccc1,0.7846425771713257
O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1,0.0022983597591519356
CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC,0.1683785319328308
CC(c1ccc(cc1)NC(=O)N)C,0.5963815450668335
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl,0.39963576197624207
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C,0.013096782378852367
Nc1ccc(cc1)Cc1ccc(cc1)N,0.9999992251396179
ONC(=O)c1ccccc1O,0.6670650243759155
CCOc1ccc(cc1)NO,0.9984111785888672
Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.9782295227050781
CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.0
CCCC(=O)Nc1snc2c1ccc(c2)Cl,0.18305739760398865
CC(CCON=O)C,0.9999561309814453
N#CCNC(=O)c1cnccc1C(F)(F)F,3.797650151682319e-06
BrCC1=C(Cl)C(=O)OC1,1.0
O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2,0.8005121946334839
Cc1cccc2c1-c1ccccc1[C@@H]2C,0.9953234791755676
Cl/C=C/CSCC(C(=O)O)N,0.9566405415534973
OCNC(=O)C=C,0.6337260603904724
COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O,0.19578181207180023
CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.9952012896537781
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.22029606997966766
O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1,0.16913823783397675
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1,0.4999813139438629
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.00016567824059166014
Nc1cnc2c(c1C)nc1n2cccc1C,0.9986363649368286
COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC,0.00021818466484546661
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O,0.815365195274353
Cc1ccc(c(c1)O)C(C)C,0.0054142773151397705
BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.9953256845474243
O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O,0.08695215731859207
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O,0.0034734036307781935
[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,1.0
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O,0.9990728497505188
CCCCCC[C@@H]1OC1,0.020529422909021378
O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O,3.042233583983034e-05
ONc1nc2c(n1C)ccc1c2cccn1,0.996777355670929
CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,0.9998817443847656
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,0.999950110912323
CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],0.39107489585876465
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8826921582221985
COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N,0.23088808357715607
OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O,0.5968195199966431
C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1,0.8306142091751099
O1C(C1c1ccccc1)c1ccccc1,0.999891459941864
Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-],0.9685193300247192
CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,0.0031406220514327288
O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C,0.000353787443600595
c1scc(n1)c1nc2c([nH]1)cccc2,0.9980584979057312
N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F,0.3987728953361511
CCCCCCCC/C=C/CCCCCCCC(=O)O,1.9577244074753253e-06
[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1,0.9999972581863403
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,0.866533637046814
Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9999871253967285
Nc1sc2c(n1)cc(c(c2)Cl)Cl,0.5309075117111206
N#Cc1ccc2c(c1)n(C)c(n2)N,0.9999950528144836
OC(=O)c1ccccc1Cl,0.005147131159901619
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2,0.01843464933335781
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.00038536149077117443
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.4181517958641052
CCCC[C@H]1CO1,0.000620261940639466
COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.9623835682868958
[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl,0.016478829085826874
CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,0.4100593626499176
OC(=O)CS.[Na+],0.008637351915240288
CCCC(=O)c1cc(O)c(cc1O)O,0.30909210443496704
CCCC[C@H](CN)CC,0.0009178287582471967
CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999665021896362
CN(P(=O)(N(C)C)N(C)C)C,0.5866780281066895
CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,4.9459649744676426e-05
[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-],1.0
[O-][N+](=O)c1ccc2c(c1)[nH]nc2,0.999955952167511
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9999998211860657
Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-],0.3388334810733795
COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O,0.4854137897491455
CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl,0.9918497204780579
ONc1ccc2c(n1)n1cccc(c1n2)C,0.9971917271614075
OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,0.1044624075293541
SCC(C(=O)O)NC(=O)C(SC)(C)C,0.0012893136590719223
c1cnc2c(c1)ccc1c2cccn1,0.9970605969429016
Nc1cccc(c1)S(=O)(=O)O,0.0002665261854417622
BrCCCBr,0.9999723434448242
CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C,0.0029738196171820164
CCCCN(C[C@@H](CCO)O)N=O,0.9999849200248718
CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O,0.7668713331222534
Cc1cnc2c(n1)cccc2,0.9747158288955688
OC[C@H](CN(C[C@H](O)C)N=O)O,0.9999839663505554
[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.9998817443847656
O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1,0.9924591779708862
O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl,7.610887405462563e-05
CCN(CC)CC,9.143253555521369e-05
OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+],7.894454756751657e-05
Cc1cc(ccc1N)/N=N/c1ccccc1C,0.9999664425849915
[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1,0.9957640767097473
Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+],0.005061804782599211
BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br,0.9402951002120972
OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C,0.7608301639556885
O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+],0.00038771197432652116
O=C1CCCN1c1ncc(s1)[N+](=O)[O-],1.0
OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C,0.9721100926399231
O=C=Nc1cccc2c1cccc2N=C=O,0.762522280216217
Clc1cc(N)c(c(c1)Cl)O,0.20692965388298035
c1ccc2c(c1)[nH]cc2,0.21264083683490753
OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,0.941896915435791
CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,0.001111368415877223
[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1,0.9999889135360718
NC(=O)c1c(Cl)cccc1Cl,0.24396316707134247
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2,0.9998584985733032
[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-],0.8847529292106628
CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C,3.411929355934262e-05
O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O,0.03183110058307648
OC(=O)c1ccccc1C(F)(F)F,0.10233929008245468
Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,0.8716360330581665
COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O,0.03693554550409317
S=P(N1CC1)(N1CC1)N1CC1,0.9998800158500671
CCOC(=O)c1ccc(cc1)N(C=O)O,0.949643611907959
O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-],0.9651152491569519
COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O,0.27062538266181946
C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-],0.05341872572898865
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.6820425987243652
O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C,0.00010341536108171567
CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C,0.9996719360351562
CCCCCCOC(=O)C(=C)C,0.015485383570194244
[O-][N+](=O)c1ccccc1C(=O)Cl,0.9981395602226257
ClC1=CC(=O)C(C1=O)(Cl)Cl,0.9054496884346008
CCc1ccc(nc1)C(F)(F)F,0.0007544051622971892
c1cnc2c(c1)C=C[C@H]1[C@@H]2O1,0.07698936015367508
O=c1cn[nH]c(=O)[nH]1.NCCO,0.027893584221601486
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,0.9875594973564148
CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,6.793281670525175e-08
CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C,0.00026111319311894476
CN(CCCN1c2ccccc2CCc2c1cccc2)C,0.00020421652880031615
OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1,0.0004289828357286751
[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],1.0
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00019919252372346818
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,0.2667697072029114
CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N,0.8757859468460083
CCc1ccccc1N,0.6108566522598267
CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C,0.24750971794128418
CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.9995713233947754
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O,0.030898993834853172
OS(=O)(=O)c1ccccc1,0.008214064873754978
Nc1ccccc1N,0.9972281455993652
CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2,0.9902228116989136
NCCCNCCCCN(N(N=O)O)CCCN,1.0
NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.02321501448750496
c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1,0.992846667766571
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,0.00010318136628484353
CCCCCN(CCCCO)N=O,0.999996542930603
O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1,0.02009308710694313
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N,0.6287266612052917
COc1cc(=O)[nH]c(=O)[nH]1,0.002780566457659006
Clc1cc2c(c3c1cccc3)ccc1c2cccc1,0.9862918853759766
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.40098023414611816
O=c1cn[nH]c(=O)[nH]1,0.027893584221601486
Clc1ccc2c(c1)nsc2N,0.7978045344352722
ClC(c1ccccc1)Cl,0.7283998727798462
CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C,0.1112116128206253
CC(N)(C)C,0.03207680583000183
N#N=NCC(Cn1cnc2c1ncnc2N)O,1.0
O=Nc1ccc(cc1)Sc1ccccc1,0.9999779462814331
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,1.2127211448387243e-05
OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,0.0001892813597805798
ONc1ccc(cc1)N=Nc1ccccc1,0.999947726726532
[O-][N+](=O)c1ccc2c(c1)n[nH]c2,0.9997736811637878
CONC(=O)Nc1ccc(cc1)Br,0.00045873544877395034
Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2,0.5817009210586548
O=NN1CCC=CC1,0.9999993443489075
OCCNC(=O)[C@H](O)C,0.9929367303848267
Nc1cc(N)c(cc1/N=N/c1ccccc1C)C,0.9998041987419128
OC(=O)CC(C(=O)O)O,0.001874574227258563
[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1,1.0
CCN/N=N/CC,0.9999641180038452
Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O,0.998272716999054
CCOc1ccccc1C(=O)N,0.10761982202529907
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.421700656414032
Nc1ccc(c(c1)N)[N+](=O)[O-],0.9214221835136414
COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC,1.6618907920928905e-06
Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,0.9954892992973328
Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.11326787620782852
CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O,0.35722047090530396
Oc1ccc2c(c1)[nH]c1c2ccnc1C,0.9366723895072937
CCOC(=O)CC(=O)C,0.15309134125709534
OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl,0.4999813139438629
Oc1cc2ccccc2c2c1c1ccccc1cc2,0.8682253956794739
OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C,0.0003509210655465722
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,0.8215664625167847
O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2,0.9931003451347351
OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,4.6436556999651657e-07
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O,1.9376518594071968e-06
CNC[C@H](c1cccc(c1)O)O,0.10561718791723251
C=CCc1ccc2c(c1)OCO2,0.042183078825473785
OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O,0.024369681254029274
CCc1cccc(c1N)CC,0.3717125952243805
CCOCCOCC,0.1390267014503479
O=C/C(=C(/C(=O)O)\Cl)/C,0.9542881846427917
CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0.10841049998998642
c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3,0.9999998807907104
O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1,0.20951542258262634
ClC(=O)c1cccc(c1)[N+](=O)[O-],0.9999988675117493
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N,0.9689539074897766
COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.9915684461593628
COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],0.9999615550041199
ClCC(C(Br)(C)C)Br,0.19050736725330353
O[C@@H](COc1cccc2c1cccc2)CNC(C)C,0.26010748744010925
Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.9872211217880249
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F,0.5080240368843079
O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,0.0022650444880127907
CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C,0.0022923520300537348
CCC(=O)Nc1snc2c1cc(C)cc2,0.2127518355846405
OCc1ccccc1[N+](=O)[O-],0.18572278320789337
C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O,0.0009689786238595843
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2,0.9966551661491394
CCC(=O)OCc1cccc(c1)[N+](=O)[O-],0.46586304903030396
NCCc1cc(O)c(cc1O)O,0.6317415237426758
c1ccc2c(c1)snc2,0.20747478306293488
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO,0.9999788999557495
c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3,0.9944758415222168
Cc1ncc[nH]1,0.0001657887187320739
O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O,0.0032270506490021944
CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3,0.3144616484642029
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.0007906369864940643
ONc1cccc(c1)C,0.9971355199813843
OC(=O)c1occ(c1c1ccccc1)c1ccccc1,0.0006859214045107365
C=CC(=O)OC(C)(C)C,0.050230879336595535
Nc1ccc(cc1)/C=C/c1ccc(cc1)N,0.9999990463256836
Clc1ccc(c(n1)C(=O)O)Cl,2.0589986888808198e-05
CS(=O)C,0.16213788092136383
c1ccc[nH]1,0.0008141154539771378
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.6123856312333373e-06
Nc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9994648694992065
Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9229766130447388
C[N+]1(C)CCOCC1,2.951300530185108e-06
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,0.0003762215201277286
Cc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.9840987324714661
Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1,0.9999982714653015
[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2,1.0
Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1,0.9999130964279175
C[C@@H]1O[C@@H](C)CN(C1)N=O,0.998736560344696
[O-][N+](=O)c1ccc(o1)CNCCO,0.9999252557754517
CC(=O)Nc1ccc(cc1)c1ccccc1,0.8910396695137024
Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-],0.4523804783821106
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.9963726997375488
OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C,0.0004227514727972448
CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C,0.01873122528195381
[O-][N+](=O)c1ccc(cc1)Nc1ccccc1,0.9884446859359741
Cc1cccc2c1ccc1c2ccc2c1cccc2,0.9957264065742493
O=C1c2ccccc2C(=O)C1(O)O,0.3545472323894501
O=C1NCC[n+]2c1cccc2,3.7101486668689176e-05
CCOC(=O)CNC(=O)CBr,0.9256427884101868
Nc1ccc(cc1)Sc1ccc(cc1)N,1.0
Cn1c(N)nc2c1cc1ccncc1n2,0.38807740807533264
COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N,0.012709381058812141
CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,0.34026747941970825
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O,0.8411248922348022
Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,0.978995680809021
OC(=O)C1=CC(N(C1(C)C)O)(C)C,0.11432483047246933
COc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.9999983906745911
N#N=Nc1ccc(c(c1)[N+](=O)[O-])F,1.0
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,0.0353856235742569
Clc1cccc2c1cccn2,0.997268557548523
CCCCOB(OCCCC)OCCCC,5.5045111366780475e-06
[O-][N+](=O)c1cccc(c1Cl)Cl,0.9576758146286011
CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O,0.9994192123413086
OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,0.00047480547800660133
O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],0.7850322127342224
ClC/C=C/Cl,0.9998777508735657
CCOc1cccc2c1nccc2,0.019441144540905952
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C,0.9988997578620911
c1ccc(cc1)Cc1ccccc1OCC1CO1,1.0
O=c1n(CC2CO2)sc2c1cccc2,0.9956232309341431
O=C/C=C/c1ccccc1Cl,0.4094460606575012
Cc1ccc2c(c1)c1cc3ccccc3cc1cc2,0.9879166483879089
CC(=C)[C@@H]1CC=C([C@H](C1)O)C,1.7454836779506877e-05
FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,3.3742112464096863e-06
OC(=O)/C=C/c1ccc(cc1)Cl,2.330726601940114e-06
CC(Cc1ccc(cc1)C(=O)C)C,0.02226366475224495
O=S1(=O)CCCO1,0.9999915957450867
Nc1c(C)cccc1O,0.9799375534057617
c1ccc2c(c1)cccc2,0.51947021484375
COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C,0.9699493646621704
OC(=O)c1c(Cl)cccc1Cl,0.1347474753856659
O=C1C=CC(=O)c2c1cccc2,0.7928410768508911
OC(=O)c1cccc2c1snn2,0.0003550538094714284
NCCc1c[nH]c2c1cc(O)cc2,0.05746825784444809
CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C,3.0078334020799957e-05
CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.000659812823869288
CC1(OC1)c1ccccc1,0.9996198415756226
O=c1ccc2c(o1)cccc2,0.07606468349695206
CC(Cl)C,0.9926902651786804
OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO,0.6078932285308838
CCOC(=O)C1C(C1(C)C)C=C(C)C,0.002436681417748332
O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3,0.9997330904006958
Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9988142251968384
CCCC[C@H](COCCCN)CC,0.010193233378231525
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C,3.5925127122027334e-06
CC(CC(=O)C)C,7.5006014412792865e-06
CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.9999933242797852
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.012014741078019142
[O-][N+](=O)c1c(C)cc(c2c1nsn2)C,0.9999811053276062
CCCC[C@H](COS(=O)(=O)O)CC,0.7536500096321106
NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-],1.0
OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.7375552654266357
[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-],1.0
COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,1.996060916553688e-08
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O,0.8024333715438843
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0.00031358475098386407
CC1OC(C)CN(C1)N=O,0.998736560344696
Sc1ncnc2c1[nH]cn2.O,0.9999645948410034
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C,0.20047864317893982
OC/C=C/c1ccccc1,0.16265137493610382
O=Cc1cccc(c1)Cl,1.9545043414836982e-06
OCC(C(C(C(C=O)O)O)O)O,0.1940528303384781
N#CC(C(C#N)(C)C)(C)C,1.4556363059359256e-10
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0035700728185474873
c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1,0.0002149212232325226
CCCCC(=C)C=O,0.8057889938354492
Cc1c(C)cccc1N,0.8786638975143433
CNc1ccc(cc1)[N+](=O)[O-],0.8283808827400208
c1cc2Cc3c4c2c(c1)ccc4ccc3,0.930439829826355
O=CCC=O,0.8093984723091125
CC(c1cc(N)c(cc1N)[N+](=O)[O-])C,0.15059474110603333
CC(=O)Nc1snc2c1cc(Cl)cc2Cl,0.9984868764877319
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O,0.8949573636054993
O=NN1CCO[C@H](C1)O,1.0
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.007816910743713379
C1CN2CCN1CC2,0.0004936533514410257
c1ccc2c(c1)nccn2,0.7084063291549683
NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N,0.01033445168286562
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1,0.6291705965995789
CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-],0.4225757122039795
CC(CCOC(=O)CC(C)C)C,0.009245325811207294
CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC,0.2512440085411072
CNc1ccc(cc1)N=Nc1ccccc1,0.9999154806137085
O=C/C=C/C=O,0.5707293748855591
CC(OC[C@@H]1OC1)(C)C,0.9999998807907104
CC(=O)Nc1cccc2c1-c1ccccc1C2,0.9880688786506653
NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C,0.9146220088005066
OC/C=C(/CCC=C(C)C)\C,0.00011245440691709518
Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N,0.9999950528144836
c1ccc2c(n1)c1ncccc1cc2,0.687696099281311
N#N=NCC1OC(O)C(C(C1O)O)O,0.9999967813491821
O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl,0.5974745154380798
CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.8652586936950684
Cc1ccc(c2c1ccc1c2cccc1)C,0.9681025743484497
CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.8246297836303711
CCCCC/C=C/C=C/C=O,0.008917122147977352
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+],0.011403150856494904
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1,0.5054610371589661
Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999998807907104
OCc1cccc(c1)Oc1ccccc1,0.4532983899116516
C=CCOC(=O)c1ccccc1C(=O)OCC=C,0.25399768352508545
Clc1cccc(c1NC1=NCCN1)Cl,0.00040840316796675324
O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2,0.45317545533180237
CC(OC(=O)C(=C)C)C,0.00021207980171311647
COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.9996668696403503
Nc1ccccc1.Cl,0.06934145838022232
CCOC(=O)CNC(=O)C=[N+]=[N-],0.9999030828475952
c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1,0.7618778347969055
O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9999998807907104
CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC,0.5493231415748596
O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1,0.36952078342437744
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O,0.4886908531188965
ClCc1ccccc1,0.6695108413696289
Nc1ncc2c(n1)nc[nH]2,0.1804685890674591
ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl,0.40098023414611816
OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O,0.9969541430473328
O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-],0.9695032238960266
C=C[C@H]1CO1,0.7584121227264404
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2,0.7996120452880859
O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C,0.785298228263855
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O,2.3622076241736067e-06
c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3,0.9816133379936218
O=C(c1ccccc1)c1ccccc1,0.0003155440208502114
OC[C@@H](CCl)Cl,0.8541633486747742
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,4.368407644506078e-06
NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1,0.9986233711242676
BrCc1ccc2c3c1-c1ccccc1-c3ccc2,0.9998876452445984
c1ccc2c(c1)cc1c3c2C=Cc3ccc1,0.9999883770942688
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.06835222989320755
O=C1COC(=C1O)C,0.30382993817329407
CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O,0.9426916837692261
Cc1ccc(cc1)Cl,0.0009985751239582896
C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2,0.0037590954452753067
ONS(=O)(=O)c1cccc2c1nccc2,0.1381584107875824
[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1,0.999991774559021
CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3,0.9960874319076538
CC/N=[N+](/CC)\[O-],0.021672040224075317
CC(=O)/C=C\C1=C(C)CCCC1(C)C,0.011784001253545284
COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C,0.1985873579978943
CCNc1nc(N)nc(n1)Cl,0.005910092499107122
[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1,0.9991697072982788
c1ccc(cc1)/C=N/c1snc2c1cccc2,0.7159143686294556
O=c1oc2cccc3c2c2c1cccc2cc3,0.7692809700965881
O=C(C(=C)C)OCCCCCOC(=O)C(=C)C,0.0011331072309985757
OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2,0.9999314546585083
O=N#Cc1cc(C)cc(c1)C#N=O,0.6693627834320068
O=c1nc[nH]c(=O)[nH]1,0.21326212584972382
BrC(C(C)(C)C)C(=O)Nc1ccccc1,0.05649682879447937
OC(=O)COc1ccc(cc1C)Cl,0.041235968470573425
OC(=O)CC[C@@H](C(=O)O)N.[K+],2.5059498511836864e-05
CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.04206017777323723
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1,0.5732356309890747
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O,0.17621149122714996
C=CC(=O)OCCCCOC(=O)C=C,0.00047643473953939974
COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.10338012129068375
COC(=O)c1ccccc1,0.001582511467859149
Oc1ccc2c(c1/N=N/c1ccccc1)cccc2,0.8053655624389648
CCOc1ccc(cc1)N(C(=O)C)O,0.7738659977912903
OCCc1ccc(cc1)N(C)C,0.17346890270709991
Brc1c(Br)c(Br)c(c(c1Br)Br)Br,2.8370413929224014e-07
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.0010060352506116033
CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.007012135349214077
Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,0.9445816278457642
COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC,0.897477924823761
CCN(c1ccccc1)Cc1ccccc1,0.20841383934020996
BrCC(=O)c1ccccc1,0.7443333864212036
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1,0.9592819213867188
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,0.00013759401917923242
CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,0.999604344367981
CC(c1ccccc1)Br,0.001326033379882574
OC(=O)c1ccccc1N,0.04409012943506241
Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,0.921352744102478
ClCc1ccc(cc1)C#N,0.30210787057876587
CC(=O)OC(=O)C,0.00454548466950655
COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],0.4675261378288269
C=CC(=O)NCCCN(C)C,0.01717780902981758
CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C,0.00040544505463913083
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.027066394686698914
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.9998917579650879
O1C=CC2C(C=C1)O2,0.23653864860534668
O1C[C@@H]1Cc1ccccc1,0.9999399185180664
O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1,0.8576800227165222
CCCCCCCCCCCC(=O)N(CCO)CCO,0.0002328539703739807
ONC(=O)CNC(=O)c1ccccc1,0.504848301410675
Nc1nccs1,0.4220737814903259
CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O,0.003866755636408925
CC12OC1C1CCCCC1c1c2cccc1,0.09471625089645386
O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl,0.000846284325234592
ClC(C(Cl)(Cl)Cl)Cl,1.3277244192977378e-07
O=C1CC[C@H](N1C)c1cccnc1,0.00016170021262951195
CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4,0.993626594543457
Cc1ccccn1,2.8314611100199727e-08
O=Nc1c(C)n(n(c1=O)c1ccccc1)C,0.3978791832923889
ClCc1ccc(cc1)OC,0.6443569660186768
CCOC[C@H]1CO1,1.0
C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl,0.9988943934440613
CCCCCCOC(=O)C=C,0.00013697044050786644
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.9909722208976746
Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O,0.9950205087661743
Oc1ccc(c(c1)O)C(=O)O,9.656223119236529e-05
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1,0.8536941409111023
N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC,0.9369761347770691
O=NN1CCC(=O)NC1=O,1.0
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,0.12568196654319763
Brc1ccc2c(c1)C=CC1C2CCCC1,0.20232351124286652
N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1,1.0
ClCC(=O)NCc1ccccc1,0.7960976362228394
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,2.463856105805462e-07
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.9857288599014282
O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C,0.661838173866272
OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C,0.9974250793457031
c1ccc2c(c1)c1ccccc1cc2,0.9839769601821899
CC(OC1OC(=O)C(=C1Cl)Cl)C,0.9996770620346069
CC1=C(C)C(=O)C(=C(C1=O)C)C,0.025411874055862427
C1CCCC1,2.151095486624399e-06
CC(=C)C=O,0.9886764287948608
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,0.31871190667152405
COc1ccc(cc1)CCC1OC1,1.0
Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl,2.0802840481337626e-06
Nc1ccc2c(c1C(C)(C)C)cccc2,0.24066562950611115
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.0001264277088921517
Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O,1.9701141354744323e-05
NC(=O)C[C@H]1CO1,0.9983372688293457
[O-][N+](=O)c1c(N)cccc1O,0.33525532484054565
COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3,0.9580081701278687
Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N,1.0
NNc1ccccc1,0.9998785257339478
O=NN1CCC[C@@H](C1)C,0.9999921917915344
OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3,0.0017795234452933073
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,0.001767351059243083
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,0.0015005219029262662
[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,2.942190258181654e-05
ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,0.614204466342926
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C,0.07091987878084183
c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4,0.9997845888137817
Clc1ccc(c(c1)Cc1ccccc1)O,0.22592969238758087
Nc1ccc(c(c1)N)O,0.9929826855659485
OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2,0.005912822671234608
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C,0.4165046811103821
Cc1cc(N)c(cc1C)C,0.9774774312973022
[O-][N+](=O)c1cccc2c1csn2,0.9999539256095886
OCCc1c(nc(n2c1ncn2)N)c1ccccc1,0.033616941422224045
CCN=[N+](C)[O-],0.010854309424757957
C/C=C\C=C/C(=O)O,0.00011968109902227297
CCCC(=O)OC1CCCCC1,4.826298027893472e-09
Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1,0.9940139651298523
OCCCNC(=O)C(C(CO)(C)C)O,0.4199562966823578
CN(/C=N/c1ccc(cc1C)Cl)C,0.02001866325736046
CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C,0.001296822214499116
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,0.9997602701187134
O=NN1CCCC[C@H]1C,0.997683048248291
Clc1ccccc1C(F)(F)F,0.00501926289871335
OCC=C(CCC=C(C)C)C,1.508928903604101e-06
c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2,0.8427022099494934
Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,0.9999998807907104
ClCC(CBr)(Br)C,0.00010855569416889921
CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,0.998954176902771
Clc1ccc(c(c1)[N+](=O)[O-])C,0.4614261984825134
Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,0.9999986886978149
C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C,4.693455593951512e-06
COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC,0.9973546266555786
Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2,0.9989811182022095
O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1,0.9888076782226562
OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.17575028538703918
CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC,0.00023888578289188445
O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.0
COc1ccc(cc1)CC=C,0.055411987006664276
ONc1ccc(cc1)c1ccccc1,0.9996053576469421
[O-][N+](=O)C1=Cc2c3c1cccc3ccc2,0.9999970197677612
CC(=O)OCc1c2ccccc2cc2c1cccc2,0.8190733790397644
OC(=O)/C=C\C(=O)O,4.700470679352975e-09
OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C,0.15969713032245636
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,0.007300221361219883
Nc1nc2c(n1C)cc1c(n2)nccc1,0.8275517225265503
[O-][N+](=O)c1nccn1C[C@H](COC)O,0.9999364018440247
ClC(=O)c1c(Cl)cccc1Cl,0.9999626278877258
CCSCCOP(=S)(OCC)OCC,7.923898010631092e-06
Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O,0.19643144309520721
O=NOC(C)(C)C,0.9998979568481445
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,0.05614958330988884
Nc1ccc(cc1)c1ccccc1C,0.9999995231628418
O=C1C=CC(=O)C(=C1)Cl,0.9941747784614563
CCn1c(N)nc2c1ccc1c2nc(cn1)C,0.9228914380073547
OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.9480296969413757
Oc1cc(=O)[nH]c(n1)N,0.0002380664664087817
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4,0.8693336248397827
CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.9847465753555298
O=Nc1cccc(c1)C,0.9906463623046875
c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2,0.9820966720581055
O=CCC(C)C,3.457139655438368e-06
C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C,0.017916793003678322
Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.9981496930122375
O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1,0.9929988980293274
COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,0.007520735263824463
COc1c2ccc(cc2nc2c1cco2)O,0.9638050198554993
NC(=O)O[C@H]1CO1,0.9992982149124146
OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.017604630440473557
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,0.010834455490112305
[O-][N+](=O)c1ccc(c(c1)Cl)Cl,0.9199759364128113
CN1C=CN(C1/C=N/O)CCOCC#C,0.1854047328233719
[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-],0.9999997019767761
OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O,0.13750343024730682
C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C,0.030650770291686058
COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.7222999334335327
N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC,0.9930801391601562
Clc1ccc(cc1)[N+](=O)[O-],0.6161720752716064
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC,0.974471390247345
BrC[C@H](Br)C,0.789247453212738
COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-],0.9640251994132996
Cc1ccc(c(c1)C)C,0.00039923455915413797
OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2,0.9708601236343384
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C,5.63764879188966e-05
CCCOS(=O)(=O)C,0.9990372657775879
Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3,0.9978801012039185
CCn1c(N)nc2c1ccc1c2cccn1,0.9459766149520874
Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,0.0008475107024423778
CCC(CO)(CO)CO,2.49956659814643e-08
C(C[C@@H]1OC1)CC[C@@H]1OC1,1.0
CCOC(=O)OCC,0.0001734712568577379
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,0.04300669580698013
CC(=C)OC(=O)C,0.0011613938258960843
OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,0.9178215861320496
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O,0.9994228482246399
[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-],0.9896556735038757
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O,0.0006482403841800988
C1=C[C@@H]2[C@H](C=C1)O2,0.999994158744812
CC(=O)Nc1ccc2c(c1)nccc2,0.3815186619758606
COC1OC1(C)C,1.0
O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2,0.8967514038085938
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.0006658958154730499
CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC,0.9999772906303406
BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br,0.9680290222167969
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.012729940935969353
Oc1ccccc1c1nc2c(o1)cccc2,0.011749627999961376
O=Nc1ccc(cc1)C(=O)C,0.9988685846328735
CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,0.14882630109786987
Nc1ccc(cc1)/N=N/c1ccc(cc1)N,0.9994548559188843
[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-],0.9999977946281433
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl,0.9871289134025574
BrCC(=C)Br,0.9720799326896667
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.0005788864218629897
CCOc1cccc(c1)[N+](=O)[O-],0.5853374600410461
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,0.12826043367385864
O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,0.48100510239601135
c1ccc(cc1)Cn1cncc1,0.2484963834285736
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N,0.9992963671684265
OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-],0.9641551971435547
[O-][N+](=O)c1ccc2c(c1)cccc2,0.9994648694992065
Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-],0.9997574090957642
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9781798124313354
Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C,2.4479053450932042e-08
ClC1OC1CBr,0.9999993443489075
CSCNc1ccccc1C(=O)C,0.234519362449646
C1Cc2c(C1)c1ccc3c(c1cc2)cccc3,0.8916218876838684
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1,0.9999055862426758
BrCc1ccc(cc1)CBr,0.02482466772198677
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O,0.00032650449429638684
CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C,0.010761494748294353
c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2,0.9999774694442749
O=C1C=C(C)C(=O)c2c1cccc2,0.6526737809181213
O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,0.0017050778260454535
O=NN(CCCC(=O)c1cccnc1)C,0.9504572153091431
O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1,0.9956256747245789
CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O,0.14696243405342102
Cc1c(NC)ccc2c1nccn2,0.9730161428451538
Nc1ccc2c(c1)ccc1c2ccc2c1cccc2,0.9999915361404419
CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O,0.058621734380722046
NC(=NC(=N)N)NCCc1ccccc1,0.017863797023892403
CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,5.013820918975398e-05
CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C,1.0605438092170516e-06
NC(=S)N,0.00017218608991242945
Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-],0.8516708612442017
Clc1ccc(cc1N)C(F)(F)F,0.0061402712017297745
CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,0.9090641140937805
CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,0.0008260949398390949
Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C,0.9270807504653931
O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C,0.0081179803237319
C/C(=N/O)/C(=O)C,0.003884514095261693
OCCN(C(=O)OCC)N=O,1.0
COc1cc(C=C)ccc1O,0.00011550435010576621
OC(=O)C1(N)CCCC1,2.9256811103550717e-05
O=C1NS(=O)(=O)c2c1scc2,0.003913892433047295
O=C1c2ccccc2-c2c1c1ccccc1cc2,0.20773744583129883
COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C,0.15723535418510437
Cc1ccc2c3c1ccc1c3c(c2=O)ccc1,0.9562263488769531
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C,0.8289206624031067
ClCc1cccc(c1)CCl,0.7827936410903931
C=CS(=O)(=O)C,0.4658544659614563
NN(c1ccc(cc1)C)c1ccc(cc1)C,0.794223964214325
Cl[C@@H]1CN(C[C@H]1Cl)N=O,1.0
Cc1cnc2c(n1)c1nc(n(c1cc2)C)N,0.9999977350234985
CN(c1ccc(cc1)/N=N/c1cccnc1)C,0.951667308807373
OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2,0.005912822671234608
CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-],1.0
Oc1ccc(cc1N)S(=O)(=O)O,5.8036284826812334e-06
CCCC[C@H](CO)CC,1.0183864168622492e-11
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9999602437019348
O=C1CCCN1C,0.0029990915209054947
COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O,0.0014160715509206057
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9998670816421509
O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2,0.00586234824731946
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O,0.3567538857460022
CCN(C(=O)c1cccc(c1)C)CC,0.04910624399781227
ClNc1nc(NCl)nc(n1)NCl,0.00046395743265748024
CC(Cl)(Cl)C,0.0006377099780365825
CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.00010313407983630896
CN(C(=O)Cl)C,0.9989007711410522
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO,0.13765431940555573
Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O,0.36352023482322693
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C,0.9999656677246094
ClCCCC(=O)N(c1snc2c1cccc2)C,0.9441280364990234
CC(C=O)CC,9.498194231127854e-06
COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,0.1068541556596756
CC(=O)c1ccccn1,0.47035709023475647
COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C,0.051559001207351685
Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9952254295349121
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N,0.5589269399642944
NC(=N)NC(=O)c1nc(Cl)c(nc1N)N,0.9946303367614746
O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C,0.999726414680481
CCOC(=O)C(=O)C,0.4324411451816559
OC(=O)c1ccc(cc1)Cl,8.046680477491464e-08
C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O,0.14696243405342102
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC,0.9432610273361206
Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C,3.869551801471971e-05
[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3,1.0
OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N,0.9999895095825195
CCC(OC)(C)C,7.073808205859677e-08
Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1,0.5422354936599731
CN(NC(=O)CCC(=O)O)C,0.0816718190908432
c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1,0.9877994656562805
Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2,0.49564704298973083
C=Cc1ccccc1Cl,3.6055524105904624e-05
NCCNCCO,0.9815347790718079
OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2,0.9818577766418457
N#Cc1ccc(cc1)C,2.442016193526797e-05
OC[C@H]1CCCO1,6.01296278546215e-06
C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C,0.00024229353584814817
[O-][N+](=O)c1cc(ccc1C)C(=O)O,0.26539385318756104
OCc1ccc(cc1)F,0.0008142194710671902
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC,0.9762214422225952
[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C,0.3695390820503235
OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C,0.9520804286003113
CC(=O)Nc1snc2c1cc(Cl)cc2,0.02612500824034214
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC,0.9999578595161438
Oc1ccc2c(c1N)cccc2,0.14711357653141022
CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.8567582964897156
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-],0.7142907381057739
OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C,0.005867995787411928
COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2,0.007445145398378372
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O,0.7762242555618286
OCc1ccc(cc1)C,1.08739550341852e-06
NC(=O)CI,0.4389978349208832
COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],0.0071672238409519196
NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl,0.8946336507797241
CCN=C=S,0.4435400068759918
O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1,0.18055692315101624
CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4,0.9986482858657837
CCCCOC(=O)C,2.5243093659810256e-06
Cn1cc(cc(c1=O)Cl)C(F)(F)F,0.061673738062381744
OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C,0.0008362189983017743
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C,0.4113825857639313
COc1c(N)cc(c(c1C)N)C,0.42526665329933167
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.00157673261128366
COC(=O)c1cc2c([nH]1)c1ncccc1cc2,0.9713314175605774
COc1ccc(cc1)C(C=C)O,0.0025216771755367517
CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2,0.7874348163604736
OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O,0.0029426398687064648
Oc1cc2ccccc2c2c1cccc2,0.8589727282524109
c1ccc2c(n1)c1c(cc2)CCC2C1O2,0.7977989315986633
C[n+]1c2ccccc2cc2c1cccc2.Cl,0.9821071624755859
Nc1c(C)cc(c(c1C)[N+](=O)[O-])N,0.985228419303894
COc1ccccc1CC1CO1,1.0
BrN1C(=O)CCC1=O,0.9999849200248718
NNc1nncc2c1cncc2,0.9970048069953918
CCCCCC(/C=C/C=O)O,0.16223005950450897
O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C,0.4143410325050354
CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C,0.9997428059577942
O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2,0.1657271534204483
N1C(=O)C(=N#N)C=NC1=O,0.9982134699821472
C[N+](CC1OC1)(C)C,0.7820772528648376
Clc1c2ccccc2cc2c1cccc2,0.6806605458259583
C/C=C/1\C[C@H]2C[C@@H]1C=C2,1.5218620319501497e-07
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl,0.0023521259427070618
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl,0.9999372363090515
Nc1ccc2c(c1)nc(c(n2)C)C,0.9894612431526184
CC(=C)C(=O)OC[C@@H](CBr)Br,0.8562703132629395
c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.8091921806335449
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+],4.528748104348779e-05
C1CC2OC2CCC2C1O2,2.6603243895806372e-05
[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-],0.9999807476997375
CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O,0.9999246597290039
c1ccc2c(c1)c(CC[C@H]1CO1)ccc2,0.9999159574508667
ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.01103043369948864
O/N=C/C1N(CCN(C)C)C=CN1C,0.11087954044342041
COc1cc(N)ccc1NC(=O)C,0.259773313999176
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1,0.8705815076828003
OC(=O)c1cccc(c1)C(=O)O,0.003960877191275358
CCCc1ccc2c(c1)OCO2,0.0015330991009250283
OC(=O)CCC(=O)O,9.118963362197974e-07
O=Cc1ccccc1O,0.0002309666306246072
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.004235176369547844
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl,0.0011226038914173841
Nc1ccc(cc1)Cl,0.9363176226615906
C[C@H]1CO1,0.9946395754814148
CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,0.002617012709379196
ClC/C(=C(\C(=O)O)/Cl)/C=O,0.9124807119369507
COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,0.0002499631664250046
CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O,0.020216749981045723
CCOc1ccccc1OCC1CNCCO1,0.05190201848745346
OC(=O)COc1ccc(cc1Cl)Cl.[Na+],2.5305858798674308e-05
CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1,0.9851846694946289
O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O,0.9972003102302551
OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O,0.19874444603919983
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,2.365194450248964e-05
ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.9825204610824585
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.001462986459955573
Clc1ccc(c(c1Cl)O)Cl,1.0534542980167316e-06
Fc1ccc2c(c1)sc(n2)C(O)C,0.47833338379859924
Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C,0.4362243711948395
CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC,0.9997348785400391
OC(=O)/C=C/Cl,0.08551283180713654
C[C@H](C(=O)NCC(=O)O)S,0.9833471179008484
SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C,1.007927676255349e-05
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+],0.16552779078483582
Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-],0.9715906381607056
CCC1(C)CO1,0.20014742016792297
OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O,5.038537346990779e-05
COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1,0.9677345156669617
CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C,0.9817230105400085
O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C,0.6156107783317566
CNC(=O)ON,0.9956871271133423
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.0026998878456652164
ClC/C=C/CCl,0.9998586773872375
CC(CNCC(C)C)C,7.50925246393308e-05
OCC(C(=O)O)N,0.0002275947917951271
ONc1cc(C)cc(c1)C,0.9990140199661255
NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.999993622303009
N[C@H](C(=O)O)CS/C(=C/Cl)/Cl,0.9991521835327148
C=Cc1ccccc1C=C,0.00016798840078990906
O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1,0.9975064396858215
OCCC(C)C,3.5209740938818568e-12
Cc1ccc2c(n1)cccc2,0.5016742944717407
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O,0.9949474334716797
ClC(=O)c1ccc(cc1)C(=O)Cl,0.9566615223884583
Cc1ccc(cc1)C(C)(C)C,1.740961508289729e-08
C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1,0.0021189027465879917
CCCCOCCOCCOCCCC,1.812752270780038e-05
N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,0.12333313375711441
OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2,0.9700996279716492
O=C1OC(=O)c2c1cccc2,6.413216055989324e-07
C[C@H]1CCOS(=O)(=O)O1,0.999996542930603
Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl,0.642503023147583
O=NN1CCCC1,1.0
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,0.013514039106667042
[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9963068962097168
Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2,0.9299667477607727
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,0.01555740274488926
Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.034932032227516174
CN(CCN(c1ccccn1)Cc1cscc1)C,5.406272248364985e-05
COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3,0.9990254640579224
CCCCOO,0.7625466585159302
O=NN1C[C@H](C)N([C@@H](C1)C)N=O,0.9999994039535522
NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O,0.6479127407073975
O=NN1CCC(=O)CC1,1.0
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.1919376701116562
O=CN(c1cccc(c1)Cl)O,0.11200245469808578
O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O,0.01569036766886711
Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999953508377075
CC(=O)Nc1cccc2c1nccc2,0.062355779111385345
COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC,4.140349119552411e-05
Cc1cccc2c1ccc1c2cc2c(c1)cccc2,0.9954344034194946
O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4,0.999847412109375
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,4.3911327338719275e-06
CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,0.0034131743013858795
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,0.0029658533167093992
[O-][N+](=O)OOC(=O)C,0.8451470136642456
OCCOCCOCCO,0.2644413411617279
Fc1ccccc1C(=O)c1c(C)nn(c1N)C,0.44819340109825134
Cc1c2ccc3c(c2nc2c1cccc2)cccc3,0.9516676068305969
C([C@@H]1OC1)Cc1ccccc1,0.9999984502792358
OCCNC(=O)N(CCCl)N=O,1.0
Cn1c(N)nc2c1cccc2,0.8303927183151245
c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3,0.8483467102050781
CCOP(=O)(SCCN(C(C)C)C(C)C)C,0.011902649886906147
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1,0.9985054731369019
CCCCCCCCCCCC=C,3.1251336622517556e-05
CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC,0.001037829788401723
Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,0.9991651773452759
CC(=O)Nc1cnc2c(c1)cccc2,0.5355954170227051
C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2,8.188463107217103e-05
CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C,0.9999232292175293
Nc1nc(NC2CC2)nc(n1)N,0.20011869072914124
FCC(F)(F)F,3.191599944329937e-06
O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2,0.6263291239738464
COC(=O)C=C,0.02618848718702793
ONc1cccc2c1cccc2,0.9772120714187622
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.9997527003288269
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C,3.79131015506573e-05
CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C,0.9999889135360718
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F,0.7992356419563293
OC(=O)C(=O)O,5.294252147791667e-09
OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2,0.7871420383453369
O(Cc1ccccc1)Cc1ccccc1,2.8253566597413737e-06
COCCO,9.115149441640824e-05
OCC(Cl)(Cl)Cl,0.21671202778816223
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.18901024758815765
ONc1cnc2c(c1)nc1n2cccc1,0.9980385899543762
Clc1cc(Cl)nc(n1)Cl,1.829362474836671e-07
Nc1cc(Cl)cc(c1)Cl,1.0549830449235742e-06
BrC(c1ccccc1)C(=O)NCc1ccccc1,0.19107040762901306
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2,0.015727218240499496
[O-][N+](=O)c1n(C)cnc1c1ccccc1,0.5999239683151245
CC(=O)NC(C(=O)O)CSCCCl,0.9392024278640747
Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.9999996423721313
BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C,0.23295609652996063
Cc1ccc2c(-c3ccccc3[C@H]2C)c1,0.9885815382003784
Cc1ccccc1Br,4.86928684040322e-07
OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O,0.05318465828895569
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-],0.9999713897705078
O=c1c2ccccc2[nH]c2c1cccc2,0.7008195519447327
C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C,0.561277449131012
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F,1.070002508640755e-05
O=NN(Cc1cccc(c1)C#N)C,0.9999980926513672
Nc1cccc2c1C(=O)c1cccc(c1C2=O)N,0.9999786615371704
Cc1cc2ccccc2c(c1)C,0.0005709487595595419
c1ccc(cc1)C(c1ccccc1)c1ccccc1,0.0030482911970466375
Clc1nncc2c1cccn2,0.5102774500846863
CCN(c1cccc(c1)O)CC,0.5837574005126953
Nc1cc([N+](=O)[O-])c(cc1F)N,0.9991868138313293
CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,3.3543263270985335e-05
OC(c1ccccc1)CN=N#N,0.999997615814209
[N-]=[N+]=NCCc1ccccc1,0.9999939203262329
C=C[C@H](c1ccc2c(c1)OCO2)O,0.00017969220061786473
OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C,7.082825959514594e-06
O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2,0.986303985118866
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2,3.570097032934427e-05
CC[C@H]1CO1,0.5993998050689697
OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3,0.9862459301948547
Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9948921203613281
CC(=C)c1ccccc1,2.4394863430643454e-05
ClC(=O)OCC1c2ccccc2-c2c1cccc2,0.6335610151290894
c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1,1.0
[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2,1.0
O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl,1.9212782262911787e-06
Cc1ccc(c(c1)N)O,0.9709588289260864
Oc1c2c(ccc3c2OCCO3)nc2c1cccc2,0.9693779945373535
c1ccc(nc1)c1cccnc1,0.9661149978637695
[O-][n+]1cccc2c1cccc2,0.4459097981452942
Nc1ccc(cc1)/C=C/c1cccc(c1)N,0.9999944567680359
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-],0.9999755620956421
O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C,0.9735431671142578
Nc1ccccc1SCSc1ccccc1N,0.9302341341972351
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,8.743182661419269e-06
BrCc1c2ccccc2c(c2c1cccc2)C,0.9861078262329102
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C,0.037201154977083206
CCCCN(CCCC)CCCC,1.9986971437901957e-06
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-],1.0
CC(=O)c1ccncc1,0.0020771827548742294
COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-],0.9999086260795593
O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O,0.008373869583010674
OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-],0.6270720958709717
[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C,0.9999983906745911
ClC(C(=O)O)Cl,0.003407074138522148
CC(OC(Cl)(C)C)(Cl)C,0.0014413470635190606
CCCCSCC[C@@H](C(=O)O)N,4.672515933634713e-05
O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3,0.9971958994865417
O=CN(c1ccc(cc1)[N+](=O)[O-])O,0.7636204361915588
[O-][n+]1ncc2c(c1)ccnc2,0.00201181648299098
COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C,0.30333274602890015
COC(=O)/C(=C/c1ccc(o1)Br)/C#N,0.000398760661482811
CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C,0.3423035144805908
OC(=O)c1ccccc1C(=O)O,6.604505324503407e-05
Clc1ccc(c(c1)O)Cl,1.1711551451298874e-05
O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1,0.9999602437019348
O=C1c2ccccc2-c2c3c1cccc3c(cc2)O,0.931435227394104
CC(OC(=O)COc1ccc(cc1Cl)Cl)C,0.00019652950868476182
Clc1cccc(c1)Cl,6.910316733410582e-05
Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-],0.8377395868301392
OC(=O)/C=C/C(=O)O,4.700470679352975e-09
Clc1ccc(c(c1)C(=O)O)O,0.001431665732525289
Oc1nc2c(C)cccc2nc1O,0.07864174991846085
BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.9999974966049194
OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,7.716406253166497e-05
ClC(=C(Cl)Cl)CS(=O)(=O)O,1.0
COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.712100625038147
c1ccc(cc1)c1ccc(cc1)CC1CO1,0.998555064201355
Oc1ncc2c3c1ccc1c3c(cc2)ccc1,0.9863728284835815
O=NN1CCOC(C1)O,1.0
CCCCN(CC(=O)C)N=O,0.9999972581863403
OC(=O)[C@H](O)C.[Na+],1.5768075911637425e-07
CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C,0.7801221609115601
c1ccc2c(n1)c1[nH]ccc1cc2,0.7673046588897705
Cc1ccc(c(c1)[N+](=O)[O-])N,0.9932581186294556
[O-][N+](=O)c1cccc2c1nsc2,0.9999772906303406
CN[C@@H]([C@H](c1ccccc1)O)C,1.0153621587960515e-06
OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C,0.010378377512097359
C1NCCS1,1.0046536772279069e-05
OCC#C,0.02086932584643364
CC(=O)CC(O)(C)C,0.03452421352267265
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,0.4347327649593353
CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,1.0
Cc1c(N)ccc(c1C)N,0.9990595579147339
OC(C(Cl)(Cl)Cl)O,0.008116664364933968
c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1,0.9999998211860657
CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1,0.9955894351005554
OC(=O)C(CC(=O)O)(CC(=O)O)O,2.4472950826748274e-05
CC(=N)S,1.5052520211611409e-05
Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3,0.9999423027038574
N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.9999238848686218
Cc1c(N)cccc1Cl,0.0970786064863205
OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O,0.007236638572067022
[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-],0.999716579914093
Nc1ccc2c(c1)nc1c(n2)cc(cc1)N,0.9999996423721313
Cc1cnc2c(c1)cccc2,0.7494264841079712
CN(/N=N/c1ccc(cc1)Cl)C,0.9977315664291382
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O,0.950570285320282
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.0011108615435659885
O=Nc1cccc(c1)c1ccccc1,0.9747382998466492
[O-][N+](=O)/C=C/c1ccco1,0.9557709693908691
CC(c1ccc(nc1)C(F)(F)F)O,0.003563749836757779
BrCCC(CCBr)(CO)CO,0.9436898231506348
CCBr,0.36932143568992615
CCCC(=O)O,4.7017485391154246e-12
BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O,0.9947189092636108
O=c1[nH]cnc2c1cccc2,0.004696605261415243
CN(c1ccc(cc1)N=Nc1ccccc1)C,0.9960926175117493
Oc1ccc2c(c1)cccc2S(=O)(=O)O,0.10747037827968597
O=CC(=O)c1ccccc1,0.36454081535339355
COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+],0.9995630979537964
[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C,0.999881386756897
Cn1c(N)nc2c1c1cccnc1cc2,0.9997122883796692
Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O,0.30088010430336
Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O,0.06147918105125427
CN1CCN=N1,0.850872814655304
COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C,0.9847230911254883
Nc1sc2c(n1)c(C)ccc2,0.9986152648925781
CC(=O)c1ccc(cc1)[N+](=O)[O-],0.3589100241661072
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br,0.9999922513961792
OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31,0.9967325925827026
Cc1cc(C)c(c(c1N)C)N,0.959186851978302
[O-][N+](=O)c1cc2c(cc1)ncn2C,0.5956727266311646
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F,0.7540977597236633
Cn1c(N)nc2c1cc1cnccc1n2,0.9973243474960327
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1,0.030888427048921585
COc1cc(CNC(=O)[C@H](Br)C)ccc1OC,0.9998530149459839
CNC(=O)Oc1ccccc1OC(C)C,0.017233911901712418
OCC=O,0.8995151519775391
O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.9999901056289673
CCc1c2ccc3c(c2cc2c1cccc2)cccc3,0.7619596719741821
CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC,0.2094789445400238
c1cnc2c(c1)c1c(cc2)CCC2C1O2,0.262511670589447
[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-],0.9204419851303101
CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N,0.17213484644889832
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0.16341538727283478
Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4,0.9488576650619507
O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2,0.1731337010860443
Nc1ccc2c(n1)cccc2,0.5539881587028503
Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C,0.9958088994026184
[O-][N+](=O)c1ccc2c(c1)csn2,1.0
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC,1.0
ClCc1cccc2-c3c4c(-c12)cccc4ccc3,0.9994766116142273
CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.8589280247688293
O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-],0.9999905824661255
O=CC1=CCC(CC1)C(=C)C,0.0019141656812280416
CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C,0.7990325689315796
N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C,3.836091195807967e-07
[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1,0.9560937881469727
Nc1cccc2c1c(=O)[nH][nH]c2=O,0.2286570519208908
Cc1ccc(cc1)C[C@@H]1OC1,0.9999764561653137
[N-]=[N+]=NCC(C(=O)O)(N)C,0.6704629063606262
C1CCC2C(C1)c1ccccc1C1C2O1,0.12079355865716934
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-],0.9999693036079407
C=Cc1ccc(cc1)N,0.18748117983341217
OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C,0.04800182953476906
Clc1c(Cl)cccc1Cl,0.02994832955300808
Clc1cccc(c1)Br,1.7230288449354703e-06
OC(=O)C[C@@H](C(=O)O)Cl,4.814638487005141e-06
[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9279224276542664
NC(C(=O)O)COC(=O)C=N#N,0.9994100332260132
c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3,0.9999977350234985
[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-],0.9906858205795288
Cc1c2ccccc2c(c2c1cccc2)C,0.9920336604118347
[O-][N+](=O)c1cc2ccccc2cc1C,0.9089080691337585
OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C,0.8674623370170593
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,2.5001549275316393e-08
NC(=O)c1ccccc1O,0.4462745189666748
Cc1c2ccccc2cc2c1c1ccccc1cc2,0.9691174626350403
CCC(=O)N(c1ccc(cc1)c1ccccc1)O,0.9774659872055054
Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,0.0001461567444493994
CCOC(=O)CNC(=O)C(Br)C,0.9706802368164062
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,0.0015984370838850737
CN(C(=O)C#N)C,0.2907291352748871
CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,3.943304363929201e-06
COc1ccc(cc1)OC,0.5881035923957825
Nc1ccc2c(c1)oc1c2cccc1,0.9999987483024597
C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O,5.1782284572254866e-05
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.15599574148654938
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2,1.0
OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C,0.1735505312681198
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1,0.8632653951644897
CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.00029232839005999267
ClC(C(=O)C(Cl)(Cl)Cl)Cl,0.9985513687133789
Cc1c2ccc3c(c2cc2c1cccc2)cccc3,0.9354152679443359
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.979772943945136e-05
NC(=S)c1c(Cl)cccc1Cl,0.07916715741157532
Nc1ccc(cc1)O,0.9997250437736511
CC[n+]1c2ccccc2nc2c1cccc2,0.9940903782844543
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC,0.902627170085907
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,0.8633066415786743
ClCc1ccc(cc1)F,0.08764760196208954
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C,0.47214189171791077
CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C,0.08524468541145325
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C,0.1339145302772522
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.4811519682407379
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C,0.007160467561334372
[O-][N+](=O)c1ccc(o1)/C(=N\O)/N,1.0
C(Sc1ccccc1)CSc1ccccc1,0.6641448736190796
Nc1cc2nc3c(nc2cc1C)ccc(c3N)C,0.9999856948852539
O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2,0.780290961265564
O=C1c2ccccc2C(=O)c2c1ccc(c2O)O,0.9796158075332642
O=NN(C(=O)c1c(NC)ncn1C)C,0.19130781292915344
[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3,0.995205283164978
CCCC=O,0.05455414205789566
CCCOC(=O)NCCC[NH+](C)C.[Cl-],0.001104332273826003
Oc1c2ccccc2nc2c1cco2,0.22760209441184998
CNCCS(=O)(=O)O,0.2114444226026535
COCCOC(=O)c1ccccc1C(=O)OCCOC,0.06295852363109589
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3,0.9971587061882019
Cc1c(C)c(Br)c(c(c1Br)Br)Br,0.005416827276349068
ClCC(F)(F)F,2.226274045824539e-05
OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C,0.06789882481098175
O=C1C=CC(=O)N1,3.446103278292867e-07
OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C,0.9862295389175415
Nc1ncnc2c1ncn2C,0.9577644467353821
C1CCC2(CO1)CO2,0.9999994039535522
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1210144293727353e-05
COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O,0.024401230737566948
Fc1ccccn1,7.487923721782863e-05
OC1CCCCC1,7.724017259125304e-11
O=Cc1ccc(cc1)N,0.19886431097984314
OC(=O)c1cc(ccc1N)S(=O)(=O)O,0.0029417250771075487
c1ccc(cc1)N(c1ccccc1)c1ccccc1,0.007472244091331959
Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl,0.01761036552488804
NCCCN(CC)CC,5.333959506970132e-06
OCC(c1ccc(cc1)NC(=O)N(C)C)C,0.050144363194704056
CCN(C(=S)SSC(=S)N(CC)CC)CC,0.5633190274238586
C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O,0.0013555765617638826
OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl,1.216636610479327e-05
CN1CCNCC1,0.09277902543544769
O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-],1.0
CN1CCC[C@@H]1c1cccnc1,0.0002971255162265152
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+],0.00038178468821570277
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.011111545376479626
C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C,0.0005354072782211006
O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1,0.00047405442455783486
COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,0.05173588916659355
C1CCO1,0.681554913520813
ClCCN(C(=O)NC1CCCCC1)N=O,1.0
OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-],0.5231164693832397
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,0.00200980668887496
CC(=C)C(=O)OCC(C)(C)C,0.007738743908703327
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1,0.9992254376411438
CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C,0.0007531442097388208
[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1,0.9278766512870789
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C,0.41432690620422363
OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C,0.012403445318341255
[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C,0.9999796152114868
CC(=O)c1ccc(s1)[N+](=O)[O-],0.9999998211860657
CC1CCc2c(C1)occ2C,3.435786055661083e-08
Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O,0.036735642701387405
OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3,0.7925072312355042
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9764770269393921
CN(c1ccc(cc1)/C=C/c1ccccc1)C,0.5978541374206543
Clc1ccc(cc1)CC[C@@H]1OC1,0.9999973177909851
Cc1cccc2-c3c([C@H](c12)C)cccc3,0.9984602928161621
OCCc1c[nH]c2c1cccc2CC,1.4928284144843929e-05
C/C=C/C1OC(=O)C=CC1O,0.10812225192785263
Cc1cnc2c(n1)c1ncn(c1cc2)C,0.9476930499076843
CC1=NNC(=O)N(C1)N,0.9990615844726562
COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C,0.9996575117111206
OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1,0.4240470826625824
Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.9999657869338989
COc1ccc(cc1)CN(N=O)C,0.9995915293693542
ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl,0.9998739957809448
[O-][N+](=O)c1cccc(c1O)N,0.10894457250833511
Oc1ccc2c(c1)cccn2,0.039877407252788544
NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O,0.6863769888877869
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.0027719868812710047
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,0.0469997338950634
CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,2.462259317326243e-06
n1ccc2c(c1)cnnc2,0.00013526869588531554
O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O,8.464920142614574e-08
NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1,0.0008670724928379059
O=C(Nc1ccccc1)CC(=O)C,0.001208528527058661
CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-],0.03087177500128746
CCCCC,1.0142100848042901e-07
Cc1ccccc1N=Nc1c(O)ccc2c1cccc2,0.7892738580703735
N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,0.02118234895169735
Cc1ccc(cc1C)S(=O)(=O)O,4.937520861858502e-05
C1C/C=C/CCC2C(CC/C=C\1)O2,0.0002733076107688248
Oc1ccc2c(c1)cc[nH]2,0.14170189201831818
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,0.793579638004303
ONc1ccc2-c3c(Cc2c1)cccc3,0.9994575381278992
O=C([C@@H]1OC1)Nc1ccccc1,0.9999948740005493
[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3,0.18483194708824158
COC(=O)c1ccc(cc1)CN(N=O)C,0.9722510576248169
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl,0.9781798124313354
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.89453125
O=NN(CCN(C)C)C,0.9740289449691772
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,0.9848828315734863
OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2,0.9842821955680847
ClCC(Cl)Cl,0.7908710241317749
BrC1C(Cl)C(Br)C(C(C1Br)Br)Br,1.0172453585255425e-05
OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,0.99273282289505
Cc1cccc(c1)Br,1.343385702057276e-05
Oc1ccc(cc1O)C(C)(C)C,0.017476657405495644
CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C,0.7798315286636353
O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C,0.009524667635560036
Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-],0.7957924008369446
C[C@@H]1CC[C@H](C(=O)C1)C(C)C,4.876386405783251e-09
COc1ccc(cc1N)N,0.9990075826644897
C=CCN(CC=C)N=O,0.7999037504196167
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C,0.35610395669937134
O=Cc1ccccc1Cl,0.00015650074055884033
COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1,0.7518320083618164
Nc1ccc(cc1)Cl.Cl,0.9363176226615906
CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C,0.41432690620422363
OC(=O)C(CC(=O)O)CC(=O)O,0.01199511531740427
ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1,0.9997545480728149
Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br,4.547491244011326e-06
c1ccc(cc1)CNc1ncnc2c1[nH]cn2,0.24772481620311737
Ic1cccc(c1)[N+](=O)[O-],0.19513621926307678
[O-][N+](=O)c1ccc(cc1)c1ccccc1,0.9909435510635376
O=C1C=Cc2c3c1cccc3ccc2,0.9542022943496704
c1ccc2c(c1)cc(cc2)OC[C@H]1CO1,0.9999988675117493
O=c1[nH]c(=O)[nH]nc1C(C)(C)C,0.003385069314390421
O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N,0.8161818385124207
Cc1cc(=O)[nH]c(=S)[nH]1,0.004963939543813467
C=CCNCC=C,0.1299084573984146
O=Cc1cccnc1,0.06709378957748413
CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,0.007221055682748556
O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C,0.8559601902961731
Cc1ccc(c(c1)C)[N+](=O)[O-],0.3649812936782837
COc1nsc2c1cccc2OCC1CO1,0.9999901056289673
Clc1cccc(c1)C(=O)O,0.0002915821096394211
CN1CCC(=CC1)c1ccccc1,0.1874026358127594
N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F,0.9044257998466492
Cc1ccc(c(c1)C)N,0.9999457597732544
O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-],0.9999756813049316
CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C,0.27369189262390137
CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2,0.864362359046936
[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1,0.9997155070304871
OC[C@H]([C@H]1OC(=O)C(=C1O)O)O,0.0022239401005208492
Brc1c(C)c(Br)c(c(c1Br)Br)Br,0.008935585618019104
CC(=C)C(=O)OCCO,0.046868402510881424
CCCCOC(=O)C=C,0.01120818592607975
[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1,0.9809249043464661
OC(=O)[C@H](Cc1ccc(c(c1)O)O)N,0.8313020467758179
O=c1[nH]cc(cc1O)C(F)(F)F,0.11691242456436157
Brc1ccc(cc1)c1ccccc1,0.22613415122032166
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br,0.9790773391723633
Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9890467524528503
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.8110032081604004
OC(=O)[C@H](Oc1ccc(cc1C)Cl)C,0.0004566189891193062
ClCCCC(=O)N(c1snc2c1cccc2)CC,0.8573342561721802
OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C,0.12510746717453003
OC(COc1cccc2c1OCC(C2)O)CNC(C)C,0.0008064989233389497
Clc1ccc(c(c1)N)O,0.6560171842575073
O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O,4.967834001945448e-07
COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.9993545413017273
Cc1cn(CC(CN=N#N)O)c(=O)nc1OC,0.9939029812812805
O=NN(Cc1ccc(cc1)Cl)C,0.9813666343688965
NCCNCCN,0.7136379480361938
OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,0.16552779078483582
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,1.4117831597104669e-05
CNC(=O)CSP(=O)(OC)OC,0.7085038423538208
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N,0.25898081064224243
BrCc1cccc(c1)CBr,0.7369635105133057
Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N,0.9999443888664246
CCCCOS(=O)(=O)C,0.9956161379814148
c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1,0.9827955365180969
Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9971390962600708
Nc1cccc2c1cccc2N,0.9987961053848267
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2,0.9803978800773621
C/N=N/O.[K+],0.9927158355712891
COc1nsc2c1cc(cc2)[N+](=O)[O-],0.9999701380729675
Clc1cc([N+](=O)[O-])c(cc1Cl)Cl,0.5200814008712769
NCCNCC,0.37811267375946045
[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-],0.9999988675117493
CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O,0.8417733907699585
Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,0.0005330871208570898
C[C@@H](c1ccccc1)Br,8.876450010575354e-05
Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O,0.999980628490448
[O-][N+](=O)c1cccc2c1c(C)ccc2,0.9994486570358276
OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO,0.18304124474525452
O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O,4.9355050578014925e-05
[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1,0.9215154647827148
Nc1ccc(cc1C)S(=O)(=O)O,0.06286263465881348
CCOC(=O)c1cccc2c1nccc2,5.8868150517810136e-05
Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O,0.0003562959027476609
COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C,0.9999983906745911
O=C/C=C/c1ccc(o1)[N+](=O)[O-],1.0
Nc1c2CCCCc2nc2c1cccc2,0.7836726903915405
OC(=O)CN=N#N,0.8010314702987671
OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,0.9878569841384888
CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C,0.0030441852286458015
CC(c1ccccc1)Cl,0.21377310156822205
CCOc1nc(NC(=O)N)nc(n1)NC,0.011784893460571766
O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O,1.381309539283393e-05
Nc1ccc(c(c1)[N+](=O)[O-])C,0.9998632669448853
COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O,0.9928876757621765
NC(=O)OC1CO1,0.9992982149124146
Cc1ccc2c(c1)c(N)sn2,0.9999068975448608
BrCC=C,0.7882407307624817
NC(=N)N,0.29487085342407227
Brc1ccc(cc1)[N+](=O)[O-],0.6384474039077759
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,0.2146744281053543
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-],0.9996992349624634
CCON(C(=O)c1ccccc1)OC(=O)C,0.9999019503593445
CCCCCCC(=O)O,5.5118125175113164e-08
Nc1cn[nH]c(=O)c1Cl,0.36236074566841125
CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.999951183795929
Fc1cnc2c(c1)ccc1c2cc(F)cn1,0.9599367380142212
O=c1[nH]cc(cc1Cl)C(F)(F)F,0.7889862060546875
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1,0.9745919108390808
C1COCCS1,0.11760769784450531
CC(c1ccc(cc1)O)(CC(C)(C)C)C,4.4481705117505044e-05
Cc1ccc(cc1)Cc1ccccc1,0.02558133378624916
CC(C[C@H](O)C)C,7.035795501764142e-09
OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2,0.8990918397903442
O[C@H]1C=CC=C[C@@H]1O,0.9975093603134155
COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2,0.9951359629631042
O=NN(C)C,0.9999370574951172
CNC(=O)ON(C(=O)NC)C(=O)C,0.40763869881629944
OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,5.76433667447418e-05
OC(=O)C1CC1,4.278368592736115e-08
Cc1ccc2c(c1)cccc2[N+](=O)[O-],0.9596858024597168
OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.7409470081329346
ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1,0.6265217065811157
Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1,0.9673582911491394
CCOC(=O)CBr,0.29084569215774536
OCc1nc(Nc2ccccc2)nc(c1)C1CC1,0.010623176582157612
O=NN(c1ccccc1)O,0.8685398101806641
O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C,0.07619351893663406
OC(=O)c1ccc(c2c1snn2)O,0.8683845400810242
CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-],0.9748031497001648
BrCC(=O)N(Cc1ccccc1)C,0.4054926931858063
OCc1c2ccccc2c(c2c1cccc2)C,0.8878419995307922
CCOc1ccc(cc1)NC(=O)N,0.6013627648353577
OCc1cccc(c1)[N+](=O)[O-],0.41337209939956665
CC(=C)C(=O)OC[C@H]1CO1,0.9995867609977722
NC(=O)c1cccnc1,0.0007735937833786011
O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C,0.0012315316125750542
Fc1ccc(c2c1nccc2)F,0.939042866230011
CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC,0.09329672157764435
O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1,0.7658463716506958
CC(Nc1nc(N)nc(n1)Cl)C,1.7537738017381344e-07
CC(=O)Nc1ccccc1,0.003781452775001526
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1,0.4802771508693695
OCCCCN(N=O)C,1.0
CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC,0.9757046699523926
O=C1c2ccccc2C(=O)c2c1ccc(c2N)N,0.9999683499336243
Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3,0.6167656183242798
Nc1ccc(c(c1)O)C,0.9182536005973816
Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O,0.9952651858329773
Clc1ccccc1S(=O)(=O)N,0.22405274212360382
O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-],0.9999997019767761
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C,0.027605999261140823
CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C,0.0003462655295152217
Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O,0.9981716275215149
CCCCCCCCCCCCCN1CC(C)OC(C1)C,0.0002834087936207652
CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO,0.00024609401589259505
BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.9900122880935669
CCOC(=O)N(CCOC(=O)C)N=O,1.0
Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O,0.21813972294330597
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.20923206210136414
Clc1ccc2c(c1)c(N)c1c(n2)cccc1,0.9999560117721558
OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O,0.00038725233753211796
O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C,0.005417505744844675
Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9958307147026062
[O-][N+](=O)NC(=N)NC,0.7270914912223816
Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1,0.9999154806137085
O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,0.18528424203395844
CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl,0.9519413709640503
O=NN(COC(=O)C)C,0.9999971389770508
COCCCN,0.19272205233573914
Nc1cccc(c1C)N,0.9774327278137207
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9673306345939636
OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O,0.9961410760879517
ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl,1.0
CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3,0.29126113653182983
O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1,0.05973656103014946
NC1CC(C)(C)N(C(C1)(C)C)O,0.4029664993286133
ClCc1cccnc1,0.99810791015625
O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C,0.005196907091885805
C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C,0.20230047404766083
O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2,0.3865390717983246
Cc1ccc(cc1NCC)O,0.5363081097602844
CCOS(=O)(=O)C,0.9999991655349731
CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl,7.35363646526821e-05
CC(=O)N(c1ccc(cc1)c1ccccc1)O,0.9981234669685364
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1,0.31403017044067383
NCCCCC(C(=O)O)N,0.0952136367559433
CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl,0.00014751797425560653
[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O,0.9999921917915344
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.9929158091545105
CCC(=O)NCc1ccccc1,2.6043495381600223e-05
C=CCOC(=O)C=C,0.006173927336931229
N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1,0.9462771415710449
O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.9998058080673218
O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1,0.3140270709991455
ClN1C2C1c1ccccc1-c1c2cccc1,0.9979235529899597
O[C@@H]1OC(=O)C(=C1C)Cl,0.9998109936714172
[O-][N+](=O)c1cccc(c1)C(F)(F)F,0.2051265686750412
OCC(=O)CO,0.06354308873414993
COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl,0.18107131123542786
OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-],0.9890945553779602
Nc1nc(N)c2c(n1)nc[nH]2,0.09524247795343399
C[C@H]([C@@H](CBr)Br)Cl,0.9938170313835144
Oc1ncnc2c1cccc2,0.14424553513526917
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C,0.002273685298860073
S=C(NC1CCCCC1)NC1CCCCC1,0.0022954330779612064
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.003998138010501862
CCOC(=O)NNc1nncc2c1cccc2,0.9527335166931152
OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.5836132764816284
[O-][N+](=O)c1cccc(c1O)c1ccccc1,0.03470311313867569
Nc1ccc2c(c1)c(Cl)ns2,0.9994303584098816
CCOCCOC(=O)C,0.05895363539457321
COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O,0.8225528597831726
ClCc1ccc(cc1)Br,0.0047499979846179485
CCOc1ccccc1[N+](=O)[O-],0.07916195690631866
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C,0.00022877808078192174
Nc1ccc2c(c1/N=N/c1ccccc1)cccc2,0.3986648917198181
C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.0007691152859479189
C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.6421456905391096e-07
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C,0.002068659756332636
Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O,0.0017426218837499619
Oc1cccc(c1)Nc1ccccc1,0.3984615206718445
COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C,0.9999087452888489
NCP(=O)(O)O,7.053042594407088e-08
CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC,0.0021868618205189705
COc1cc(CNC(=O)C(Br)C)ccc1O,0.998254120349884
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C,0.002104204148054123
Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-],0.9999395608901978
ClCCN[P@]1(=O)OCCCN1CCCl,0.9999996423721313
NCCc1c[nH]cn1,0.006308645009994507
Nc1ccc(cc1F)c1ccc(c(c1)F)N,0.9554861187934875
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,0.0042491573840379715
Nc1ccccc1S,0.9304829835891724
C=CCOC(=O)COCCC(C)C,0.3087243437767029
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3,0.9993903040885925
O(Cc1ccccc1)CC1OC1,1.0
CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C,0.22903792560100555
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C,0.9996708035469055
Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2,0.45705777406692505
ClCc1ccc(cc1)C(F)(F)F,0.00014942498819436878
O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl,0.29126420617103577
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,1.8783970290314755e-06
O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C,0.9932489395141602
Nc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9999727010726929
ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl,0.9997402429580688
Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N,0.989528477191925
CCc1nccc(c1)C(=S)N,0.14883831143379211
CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,9.510354175290558e-07
OC(=O)COc1ccc(cc1Cl)Cl,0.00048659034655429423
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],0.31233108043670654
Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.6222196221351624
CC(C(C)C)C,8.389166032429785e-05
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,0.9990389943122864
[O-][N+](=O)c1ccc2c(c1)CC=C2,0.9743569493293762
CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O,0.8624128103256226
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,0.9999939203262329
BrCC1=C(Br)C(=O)OC1,0.9999998807907104
Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.7763850092887878
Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO,0.02757938578724861
OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C,0.0006799969123676419
CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9990049600601196
N#CC(O)(C)C,0.00014066739822737873
O=NN1CC(=O)NC1=O,0.4187134802341461
O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-],0.9999917149543762
[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-],0.6876530647277832
N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N,0.000563868205063045
CNP(=S)(N1CC1)N1CC1,0.999825656414032
[O-][N+](=O)c1nc2c(n1C)cccc2,0.975443959236145
ClCCCCN(COC(=O)C)N=O,0.9999998807907104
CNC(=O)ONC(=O)NC,0.08575263619422913
C1CCCCCC2C(CCCC1)O2,0.0003607400576584041
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3,0.19402597844600677
OCC(CO)O,0.0972461849451065
FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,6.457522977143526e-05
CNc1ccc2c(c1C)nc(cn2)C,0.9662837982177734
COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O,0.004801030270755291
ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl,0.9879556894302368
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.0005772390868514776
CN(N=Nc1ccc(cc1)Cl)C,0.9954437017440796
OC[C@H](O)C,0.014290963299572468
N[C@@H](C(=O)O)Cc1ccccc1,0.0004909401759505272
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,6.268615834414959e-05
N#CSCSC#N,0.14714764058589935
[O-][N+](=O)c1ccc2c(c1)CCN2,0.9993616938591003
ClCCNC(=O)Sc1[nH]cnc2-c1ncn2,0.6020050048828125
c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1,0.6198879480361938
CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9997854232788086
COc1ccc2c(c1)[nH]c1c2CCN=C1C,0.06506825983524323
Nc1ccc2c(c1)c1ccccc1n2C,0.9999971389770508
Nc1nc2c(n1C)ccc1c2ccnc1,0.9999752044677734
O=C1C=CC(=O)c2c1c(O)ccc2O,0.9977082014083862
OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C,0.973301112651825
C=CC=C,0.08739899098873138
CC(CCOS(=O)(=O)C)C,0.8406149744987488
CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C,0.358845978975296
CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1,2.0243824110366404e-06
OCCCCCCCCCCCCCCCCCC(=O)O,7.389227448584279e-06
Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9999758005142212
ClCC1=C(Cl)C(=O)O[C@H]1O,0.9997738003730774
[O-][N+](=O)c1ccc(c(c1)N)C,0.9999881982803345
OCCP(=O)(O)O,3.274754772908395e-11
CC[N+](=NC)[O-],0.050206564366817474
Cc1ccc(c(c1)N)C,0.8650256991386414
OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.45054978132247925
CCN(c1ccc(cc1)[N+](=O)[O-])CC,0.6961852312088013
CCCCN=NC(OO)(C)C,0.9765011072158813
C(COC[C@@H]1OC1)CCOC[C@@H]1OC1,1.0
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.8000079080593423e-06
[O-][n+]1c[nH]c2-c(c1N)ncn2,0.972560703754425
OC[C@H]([C@H](CO)O)O,0.00032320854370482266
Cc1ccnc2c1cccc2,0.638137698173523
CCc1c2ccccc2cc2c1c1ccccc1cc2,0.4642982482910156
Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl,0.3202948570251465
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.4998841881752014
COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br,0.3506896495819092
CNCCCC(=O)O,3.882848432112951e-06
N#N=Nc1nc2c(n1C)ccc1c2cccc1,0.9999997019767761
OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+],0.08840969949960709
CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C,0.2931433320045471
[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-],0.9999960660934448
ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C,0.4905995726585388
Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O,0.8799093961715698
COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.4322231709957123
O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-],0.3171384930610657
OC(=O)CI,0.03528090566396713
Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+],0.35326945781707764
NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F,0.0007141303503885865
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2,0.9995731115341187
CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC,0.05250291898846626
ClCCC(=O)N(c1snc2c1cccc2)CC(C)C,0.5026670694351196
c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3,0.999978244304657
NC(=O)OCc1ncc(n1C)[N+](=O)[O-],0.9994189143180847
O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N,0.0015104955527931452
CC12CCC(C2(C)C)CC1(C)O,1.8569860458228504e-06
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O,0.8661099672317505
[O-][N+](=O)c1ccnc2c1cccc2,0.9871306419372559
CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.9999515414237976
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.003807356581091881
NCc1cccc(c1)CN,0.36128661036491394
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+],0.014713081531226635
[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O,0.9999815821647644
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.6565604209899902
NCCN,0.006314811762422323
Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2,0.8079814910888672
CNC(=O)Oc1cccc2c1cccc2,0.11007370799779892
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+],1.4242697034205776e-05
COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2,0.8079371452331543
Nc1ccc(cc1)Oc1ccccc1,0.9785124659538269
CN(N=O)C[C@@H](CO)O,0.9999998211860657
COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.8882468342781067
COc1ccc(c(c1)C)N,0.9997086524963379
COc1ccc(cc1)CC1OC1,0.9999998807907104
O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-],0.9999977350234985
CCc1ccccc1O,0.0003340259427204728
N#N=NCC(Cn1cnc2c1ncnc2SC)O,0.9999891519546509
c1ccc2c(-c3ccccc3C3C2O3)c1,0.9997471570968628
[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],0.9985491037368774
OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl,0.17243649065494537
COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3,0.677099347114563
OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C,0.013052018359303474
O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C,0.9142217636108398
Oc1ccc(c(c1)C)Cl,2.4070244762697257e-05
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO,0.9217261075973511
OC[C@@H](CI)O,0.8462299108505249
[O-][N+](=O)c1ccc2c3c1CCc3ccc2,0.9990608096122742
CCCCCN(CCCCC)CCCCC,8.889209311746527e-06
C=CCOC(=O)c1ccccc1N,0.00252605346031487
OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,0.2515997290611267
NCCC(N)C,6.184016820043325e-05
COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3,0.11379267275333405
CCCCCCCCCCCC(=O)C,0.0017455698689445853
COC(=O)c1ccc(cc1)O,0.000697740470059216
ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9418643712997437
ClCCNCCCNc1c2ccccc2nc2c1cccc2,0.9999513626098633
COc1c(OC)c2occc2c2c1ccc(=O)o2,0.03201567009091377
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.27282753586769104
OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O,0.998432993888855
Fc1ccc(c(c1)[N+](=O)[O-])F,0.983617901802063
N#CCCNCCC#N,0.8192971348762512
OCCN=N#N,1.0
[O-][N+](=O)c1ccc(c(c1)N)O,0.9999016523361206
NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],1.0
O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C,0.9496034383773804
Nc1ccc(c(c1)Cl)Cl,0.007998282089829445
c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4,0.9972131848335266
Cc1cc(ccc1/N=N/c1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)/N=N/c1c(N)c(C)cc(c1N)S(=O)(=O)O.[Na+].[Na+],0.961961567401886
Nc1nnc(s1)S,0.9999844431877136
CCCCCCCCO,1.3378806329455983e-07
O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+],0.19473500549793243
OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O,0.8449746966362
COc1cccc2c1C1(C)OOC1(O2)C,0.8751407861709595
C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1,0.05355817824602127
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1,0.7761971354484558
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C,0.014347267337143421
C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O,0.99878990650177
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1,0.8068360090255737
Cc1ccc(c(c1)O)N,0.7232629656791687
OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.4677814543247223
O=Nc1[nH]cnc1c1ccccc1,0.9371434450149536
Cc1cc(C)c2c(c1N)nsn2,0.9998624920845032
O=CC=C(Cl)Cl,0.9999883770942688
CC1(OC1)c1ccc(cc1)c1ccccc1,0.9993157386779785
O=C1NC(=O)C(=C(Cl)Cl)C1,0.9871927499771118
CC(Nc1ccc(cc1)Nc1ccccc1)C,0.03347525745630264
OC1C=CC=CC1O,0.9982329607009888
Cc1ccc(c2c1n(C)c1c2cccc1)C,0.9662803411483765
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-],1.0
c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1,0.9921472668647766
Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C,0.006727317813783884
S=c1ssc(c1C)c1cnccn1,0.28624093532562256
NC(=N)c1c(F)c(F)ccc1C(F)(F)F,0.2602103352546692
O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,0.9700504541397095
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC,0.8414341807365417
NC(=O)c1cnccn1,1.9407674699323252e-05
Cc1cnc2c(n1)ccc1c2nc(n1C)N,0.9999338984489441
ONc1nc(N)nc2c1nc[nH]2,0.7150754928588867
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC,0.01733628287911415
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N,0.9993758201599121
CNC(=O)Oc1cccc2c1OC(C2O)(C)C,0.004829707555472851
OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.010075738653540611
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl,0.9999974966049194
O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.9604398012161255
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O,0.662347674369812
COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O,0.0002463340642862022
OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I,0.0005861424142494798
[O-][N+](=O)c1ccc(o1)C(=O)OC,0.9999996423721313
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1,0.7894757986068726
CCN(c1ccc(cc1)N)CC,0.5124287605285645
OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C,0.9243907928466797
CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC,0.5673007369041443
Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N,0.9999798536300659
Nc1cnc2c(c1)cccc2,0.32323968410491943
OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1,0.7543202042579651
Nc1ccccc1c1ccccc1.Cl,0.7253953218460083
O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2,0.007220674306154251
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.001046087360009551
S=C(Nc1ccccc1)Nc1ccccc1,0.025784706696867943
Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N,0.0019442320335656404
CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,2.3034235709928907e-05
OC(=O)c1cccc2c1nccc2,0.11800207942724228
CCCCCCCCCC[C@@H]1OC1,6.526351171487477e-06
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1,0.9687135815620422
CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.9994810819625854
OC(=O)c1ccc(cc1N)[N+](=O)[O-],0.8091387748718262
Clc1cccc(c1O)Cl,5.407223216025159e-05
Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.9150938987731934
CN(CCN(C)C)C,0.0006896379636600614
CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl,0.0024868794716894627
CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,7.905145139375236e-06
Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2,0.9885956645011902
Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O,0.9439347386360168
COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-],0.9998725652694702
C1CCC=CC1,0.00010701775318011642
COc1nsc2c1cc(OC[C@H]1CO1)cc2,0.9999998807907104
c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2,0.9996570348739624
CCCCCCCCCCC,0.0022967378608882427
ONC(=O)c1ccccc1,0.8727706670761108
CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,0.10605716705322266
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,0.00010307617776561528
ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl,0.13978156447410583
COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F,0.7181408405303955
CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C,0.014002516865730286
OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C,0.04032059386372566
CC(=O)Nc1ccc(cc1)[N+](=O)[O-],0.9996188879013062
O=C1CCC(=O)N1c1ccc(cc1)Cl,0.0022045813966542482
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,0.0008743483340367675
CC(=O)N(c1snc2c1cccc2)C,0.20372705161571503
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O,0.9924415349960327
C[C@H](CBr)O,0.999613881111145
Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3,0.993212878704071
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,0.0032533076591789722
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C,0.042801275849342346
Cc1ccco1,1.0201804798271041e-05
CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,0.1597214639186859
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,0.9846094846725464
ClCCCBr,0.9953101277351379
OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,4.2662417399697006e-05
OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,0.018876122310757637
CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C,0.026544908061623573
COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C,0.9991775751113892
Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-],0.9999589920043945
Clc1cc(N)c(c(c1)C(=O)O)Cl,0.0055202944204211235
CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C,0.6754500269889832
CCCCOC(=O)c1ccc(cc1)O,7.81167699415164e-08
O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-],0.998674750328064
ClC(=O)c1ccccc1C(=O)Cl,0.9307622909545898
CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C,0.0031922818161547184
Nc1nc(O)c2c(n1)nn[nH]2,0.05038140341639519
Nc1ccc(c(c1)C)C,0.9971243143081665
CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1,0.0009577444870956242
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,4.983328835805878e-06
CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1,0.7810415029525757
COc1cccc(c1)/C=C/c1ccc(cc1)N,0.9998094439506531
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0015272897435352206
Cn1cc2c(n1)c(ccc2)[N+](=O)[O-],0.8790411949157715
N[C@@H]1C[C@H]1c1ccccc1,0.09968570619821548
CNC(=O)ON.Cl,0.9902387857437134
CNc1ccc2c(c1C)ncc(n2)C,0.9755365252494812
OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C,0.0011186891933903098
[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],4.831624210055452e-06
Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2,0.9999343752861023
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],0.0007990978774614632
O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-],0.9997924566268921
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.00028258023667149246
O=NN(Cc1cccc(c1)C(F)(F)F)C,0.0020931214094161987
NCc1ccc(cc1)CN,0.8283870816230774
BrCCCCCBr,0.6631284952163696
C1CCC(CC1)N=C=NC1CCCCC1,0.02096823789179325
CC(=O)OCC=C,0.00013468587712850422
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9999939799308777
[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.836212158203125
Cc1cc(N)cc(c1)N,0.9237369298934937
COc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.7527614831924438
Cn1c2ccccc2c2c1cccc2,0.990300178527832
O=C1C=C(O)C(=O)c2c1cccc2,0.728589653968811
Nc1ccccc1O,0.7851811051368713
C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C,3.7834047361684497e-06
CCCC/C=C/C=C/C=C/C=C/C=C/OC,0.9979687929153442
CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O,0.9932241439819336
CCOC(=O)C[n+]1csc2c1cccc2,0.4959409236907959
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N,5.884272832190618e-05
Ic1ccc2c(c1)c(N)c1c(n2)cccc1,0.6756515502929688
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O,0.3716713786125183
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N,0.9949802160263062
[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2,0.8609086871147156
OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,0.09779822826385498
CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC,0.0014869453152641654
CC12OOC2(C)c2c(O1)cccc2,0.9504716992378235
C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,0.487065851688385
O=CNc1ccccc1,0.0037788550835102797
CC(C#N)O,0.1833958774805069
c1cc(cc(c1)c1ccccc1)c1ccccc1,0.11371918022632599
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-],0.9691231846809387
CC(c1ccccc1)N(C)C,0.0006813054205849767
O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O,1.9934153897338547e-05
COC1OC(=O)C(=C1C(Cl)Cl)Cl,0.9995123147964478
Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O,0.11328452825546265
Fc1cccc2c1cccn2,0.9838962554931641
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O,0.02699292078614235
CC(COS(=O)(=O)c1ccc(cc1)C)C,0.7014887928962708
CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.00035820057382807136
OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,5.470802352647297e-05
CCCCC1CO1,0.0008236762369051576
OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O,0.002942976076155901
O=C(C(Br)(C)C)Nc1ccccc1,0.024117378517985344
C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O,0.44685158133506775
ClNc1ccc2-c3c(Cc2c1)cccc3,0.9999974966049194
CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.9929251670837402
O=C1C=CC(=O)C1(Cl)Cl,0.8701564073562622
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O,0.0030043856240808964
OC(CN=[N+]=[N-])CN=[N+]=[N-],1.0
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.007327564060688019
ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.31450071930885315
NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O,0.9996107220649719
Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.0010674496879801154
C=CC(=O)OCCCCCOC(=O)C=C,2.058148766082013e-06
O=C([C@]1(C)OC1)NCc1ccccc1,0.9999920725822449
CC1c2ccccc2-c2c1cc(C)c(c2)C,0.7418667674064636
Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,0.9769594073295593
Clc1c(Cl)cnn(c1=O)S(=O)(=O)C,1.957687345566228e-06
Nc1cnc2c(c1)c1ccccc1cc2,0.9540160298347473
CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0.005378419999033213
CCCCCCCCOC(=O)C(=C)C,2.6594396331347525e-05
Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1,0.9685878753662109
COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O,0.018139177933335304
CCOC(=O)[C@H](Br)C,0.999986469745636
Oc1cc2ccccc2c(c1)O,0.6827424764633179
OCc1ccc(cc1)[N+](=O)[O-],0.7478309869766235
BrCCCCCCCC(=O)O,0.6289526224136353
CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C,0.6866729855537415
C/C=C\c1cc(OC)c(cc1OC)OC,0.7176648378372192
O=C1NS(=O)(=O)c2c1cccc2C,0.01981384865939617
Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N,0.004453006666153669
O=C1CCC(N1)C(=O)N1CSCC1C(=O)O,1.8790591411743662e-06
Oc1cc(Cl)cc(c1)Cl,2.0074793383173528e-08
O=Cc1ccc(cc1)C,5.931224950472824e-05
CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C,0.03162207454442978
OC(=O)Cn1cncn1,0.07554875314235687
Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2,0.6633230447769165
CCCCOCCO,3.6570455108630995e-07
OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3,0.9131237864494324
c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4,0.9975927472114563
N/N=C/1\N=NC=C2[C@@H]1C=CC=C2,0.9800254106521606
ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],0.40861696004867554
CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O,0.6059805750846863
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C,0.9930210113525391
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,4.0532784623792395e-05
FC(C(Cl)(F)F)(Cl)F,0.22266492247581482
[O-][N+](=O)c1cccc(c1N)C,0.4426369071006775
NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl,0.21518023312091827
O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O,0.21348556876182556
Fc1cc2cccnc2c(c1)F,0.37526944279670715
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,5.61495426154579e-07
c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1,0.9999990463256836
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O,0.8129534721374512
COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C,0.7421369552612305
Oc1ccc(cc1)C(=O)/C=C/c1ccccc1,0.0018013439839705825
O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl,0.9997499585151672
c1ccc2c(c1)Oc1c(O2)cccc1,0.21997737884521484
O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1,0.6146931648254395
CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,0.002086144406348467
Clc1cccc(c1)C(F)(F)F,1.6098741753012291e-06
NC(=S(=O)=O)N,0.5133880376815796
Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O,0.07379649579524994
Nc1nc(nc(n1)Cl)NC(C)(C)C,3.2243345771121312e-09
O=Nc1ccc(cc1C)OP(=S)(OC)OC,0.8314632177352905
Nc1ccccc1SCCSc1ccccc1N,0.45537251234054565
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-],0.9848384857177734
Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.00011325237574055791
[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2,0.9998698234558105
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C,0.9334982633590698
[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1,0.9928992986679077
O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.4029742181301117
CNC=O,0.2163514643907547
ClCCCl,0.37939396500587463
CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C,0.08381681889295578
OC(=O)Cc1ccc(cc1)[N+](=O)[O-],0.4167725145816803
CNC(=O)N(c1ccccc1)c1ccccc1,0.20072920620441437
Cc1scc(n1)c1ccc(o1)[N+](=O)[O-],0.9999936819076538
ICCc1ccccc1,0.014316936023533344
Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.6506281495094299
C=C1[C@H]2CC[C@@H](C1(C)C)C2,4.1470721043879166e-05
O=C(OC(C)(C)C)OC(=O)OC(C)(C)C,0.07532834261655807
CC(c1c(N)ccc2-c3c(Cc12)cccc3)C,0.7857345938682556
OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21,0.0013971403241157532
[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3,0.9994832873344421
OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO,0.7838893532752991
COP(=O)(OC)OC,9.064287587534636e-05
Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-],0.999991238117218
COC(=O)C1=C(C(OC1=O)C)c1ccccc1,0.6168233752250671
O=C(N(C)C)Nc1ccc(cc1)C(C)C,0.00026707147480919957
ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O,0.9999635815620422
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.7282365560531616
CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC,5.1416271162452176e-05
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,0.003569598775357008
Clc1cc(Cl)nc(n1)N,5.4157538897925406e-08
Cc1cccc(c1)c1nc2c(o1)cccc2,0.06099385768175125
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N,5.2530238463077694e-05
Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C,0.2188834398984909
COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O,0.0014856233028694987
Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.9629881978034973
C=CN1CCCC1=O,0.20857445895671844
Nc1c2cc(C)ccc2nc2c1cc(C)cc2,0.9971390962600708
ClC(=O)c1ccccc1Cl,0.9999967813491821
COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C,0.11749660968780518
CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C,0.8984273076057434
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C,0.9969798922538757
Fc1ccc2c(c1F)cccn2,0.9817344546318054
Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1,0.9843775033950806
ClCC[N+](CCCl)(C)[O-],0.8776963949203491
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,1.91593098861631e-05
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,0.0656791403889656
Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N,0.9584057927131653
CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C,0.11347460746765137
Oc1ncnc(n1)O,0.2061774730682373
O[C@@H](c1ccccc1)[C@H](N)C,0.0034340987913310528
Nc1ccccc1Cl,0.6154643893241882
Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3,0.9734765887260437
O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1,0.21689791977405548
O=Nc1ccc(cc1)Nc1ccccc1,0.9787100553512573
[O-][N+](=O)c1ccccc1N,0.18486332893371582
C[N+](Cc1ccccc1)(C)C,0.00020275171846151352
CCNc1nc(Cl)nc(n1)NC(C)(C)C,6.360051429510349e-06
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O,0.5883976221084595
COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O,0.0005439521046355367
N#Cc1ccc(cc1)C(=O)O,1.7450587620260194e-05
OCCI,0.5349924564361572
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.17579813301563263
C/C=C\C=C/C=O,0.9999640583992004
CC([N+](=O)[O-])(Cl)C,0.9535191655158997
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.046524107456207275
O=NN1C[C@H](C)C(=O)NC1=O,0.800070583820343
CC(C(CCl)Br)Br,0.9996296167373657
Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O,0.3830660283565521
OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,0.12977714836597443
CN(c1ccc(cc1)N(C)C)C,0.022243421524763107
Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+],0.001094947219826281
ClCC1=CC(=O)OC1,0.509976327419281
[O-][N+](=O)c1ccc2c(c1)c(C)ccc2,0.999944806098938
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,0.7585257291793823
ONc1nc2[nH]c3c(c2cc1C)cccc3,0.9598995447158813
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl,7.828809611964971e-05
BrCC(CBr)Br,0.431818425655365
CC(Br)(C)C,0.19280704855918884
CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC,0.9874812960624695
C=CC(=O)NCNC(=O)C=C,0.20715650916099548
Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,0.4038323760032654
C[C@]12CC[C@H](CC1)C(O2)(C)C,7.812045623722952e-06
OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C,0.00481193233281374
C=CCN(CC=C)CC=C,0.09202259033918381
O=Nc1ccc(cc1)Oc1ccccc1,0.9959007501602173
Nc1cccc2c1C(=O)c1ccccc1C2=O,0.9994600415229797
ClC(=O)CCc1ccccc1,0.4001840054988861
Nc1ccc2c(c1)cc1c([n+]2C)cccc1,0.9989764094352722
[O-][N+](=O)c1ccc2c(c1)cccc2C,0.999983012676239
ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl,6.41962542431429e-05
CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C,0.010594936087727547
Cc1cc(C)cc(c1)C,0.0005187864881008863
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O,0.8278301954269409
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N,0.9999950528144836
Nc1ccc2c(c1)cc1c(n2)cccc1,0.9999510049819946
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9991103410720825
O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C,0.974784255027771
C[C@H](C(=O)N)Br,0.9993337392807007
COc1nsc2c1ccc(c2)OCC1CO1,0.9999997019767761
Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C,0.9788073301315308
[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-],0.9967465400695801
COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,0.013041357509791851
CC(=O)/C=C/c1ccc2c(c1)OCO2,0.32439789175987244
O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br,1.2967131624463946e-05
CNC(=O)Oc1ccc(cc1)c1ccccc1,0.6737179160118103
C1CCSCS1,0.9134756326675415
CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O,1.402719681209419e-05
C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O,0.00029618400731123984
CCCC[C@H](COCCC#N)CC,0.004210495389997959
CCCC(=O)Nc1snc2c1cc(C)cc2,0.0002666302607394755
OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-],0.4215630888938904
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2,0.9804132580757141
ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl,0.9999977350234985
COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2,0.1256588250398636
Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O,0.9908434152603149
Fc1ccc2c(n1)cccc2,0.5715497732162476
[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.9996253848075867
OC(=O)c1ccco1,0.5413804650306702
O=c1[nH][nH]c2c1cccc2,0.1970529556274414
CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C,0.005021962337195873
BrC(C(=O)O)Br,0.9999921917915344
CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O,1.2285429875191767e-05
CC(=O)OCCOCCOCCOC(=O)C,0.6076037287712097
OC(CN=N#N)Cn1ccc(=O)[nH]c1=O,1.0
NC(C(=O)O)C(C)C,1.365977823297726e-05
CC(=O)O,1.2916517855288134e-09
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1,0.9976205825805664
CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,0.9793437719345093
CCNc1cccc(c1)O,0.35731077194213867
O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-],1.0
CCOC(=O)c1ccccc1N,0.19875621795654297
O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-],0.9914323091506958
CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C,0.0019386211642995477
Oc1cccc2c1C(=O)c1ccccc1C2=O,0.9812979698181152
COCOC,0.005398444831371307
C[N+]1(C)CCCCC1.[Cl-],1.0318485976767988e-07
C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2,6.39640711597167e-05
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.12852033972740173
NC[C@]1(C)C[C@H](N)CC(C1)(C)C,0.05689724162220955
ClCC(=C)Cl,0.8622965812683105
CN(c1ccc(cc1)N)C,0.9999095797538757
Cc1cc2c(nc1N)[nH]c1c2cccc1,0.9997977018356323
Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl,0.9976109266281128
CC(CNc1snc2c1cccc2)C,0.00035828008549287915
Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl,0.9992510676383972
CCS,4.351555253379047e-05
CCCCNCC,5.065225039402321e-08
[O-][N+](=O)C(C(O)C)C,0.013863971456885338
CC(CN(C(=N)N[N+](=O)[O-])N=O)C,0.9999715089797974
Nc1ccc(c2c1cccc2)S(=O)(=O)O,0.6570585370063782
[O-][N+](=O)c1cc(C)c2c(c1)cccc2,0.9994438886642456
CCCCN(CC(c1ccc(cc1)O)O)N=O,0.997556209564209
Oc1nncc2c1cccc2,0.4015568792819977
C[n+]1c2ccccc2nc2c1cccc2,0.9841166734695435
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C,5.486572626978159e-05
OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO,0.679487407207489
Clc1cccc(c1)C(=O)Cl,0.7886109352111816
NC(=O)NCC=C,0.0004116527270525694
OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O,0.7798328399658203
CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,0.14360889792442322
Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.18911707401275635
ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O,1.0
Cc1cc2CCCc2c2c1c1ccccc1cc2,0.7886036038398743
Nc1cccc(c1)N,0.8946743011474609
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.011613698676228523
ON=C1CCCCC1,0.8205272555351257
C=C[C@H](c1ccc(cc1)OC)OC(=O)C,0.027721289545297623
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,5.470802352647297e-05
OC(=O)/C=C/C(=O)CC(=O)C,0.0001405748480465263
ON(c1ccccc1)C(=O)C,0.7010383605957031
COc1ccc(cc1)CC[C@@H]1OC1,1.0
ClC(C1=C(Cl)C(=O)OC1)Cl,0.9999924898147583
Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0137856406799983e-05
Oc1c2ccccc2cc2c1ccc(c2O)O,0.4651394784450531
Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC,0.261637806892395
COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,0.000986018916592002
CCN([N+](=NO)[O-])CC,0.8063044548034668
CCCOO,0.9967949986457825
OC(=O)c1cc(O)c2c(n1)c(O)ccc2,0.2060941755771637
C=CC(=O)OCC(C)C,1.0822138847288443e-06
CCOP(=O)(SC(CC)C)SC(CC)C,0.0036332502495497465
C=C[C@@](CCC=C(C)C)(O)C,6.00088678766042e-05
Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,0.722562313079834
OC[C@@H]1CO[C@H](O1)[C@@H](I)C,0.911708652973175
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,0.7633469700813293
O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3,0.8775860667228699
Br/C(=C\c1ccccc1)/[N+](=O)[O-],0.9692783355712891
Cc1cc(O)c(c(=O)o1)C(=O)C,0.19617661833763123
CCCC(=O)Nc1snc2c1cc(Cl)cc2,0.0024473797529935837
C/C(=C\C=O)/Cl,0.9934671521186829
Fc1ccnc2c1cccc2,0.9659731984138489
ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl,0.9830284118652344
COc1cccc(c1)[N+](=O)[O-],0.6043025255203247
Clc1ccc(c(c1)N)Cl,0.5660775303840637
O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O,0.2591031491756439
[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1,1.0
Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O,0.275266170501709
O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C,0.998754620552063
Clc1nncc2c1cccc2,0.08309571444988251
CC(=O)OCc1ccc2c(c1)OCO2,0.0041219312697649
N#Cc1cc(c2ccncc2)c([nH]c1=O)C,0.6070820689201355
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C,0.00481193233281374
CCOC(=O)C(=C)C#N,9.916178896673955e-06
O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl,0.01831386797130108
OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2,0.9453887939453125
OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2,2.5059049221454188e-05
[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N,0.999795138835907
CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C,0.004343847278505564
O=C1CCCC=C1,0.6328538656234741
COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.9999722242355347
n1ccc2c(c1)cc1c(c2)c2ccccc2cc1,0.9974939227104187
Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2,0.9999677538871765
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C,0.31319040060043335
O=NN(C(=O)N)CCC(=O)O,0.9375475645065308
Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,0.0008316104067489505
COc1nncc2c1cncc2,0.002746302168816328
Cc1ccccc1,2.296189549610972e-08
N#N=NCC(C(C(C(C=O)O)O)O)O,1.0
Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl,0.9992233514785767
CCCCCCCCCCCCCCCCN,0.0006969558889977634
[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3,0.2153606116771698
Clc1nnc(c2c1cccc2)Cl,0.0510847382247448
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl,0.9995099902153015
Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C,0.1610623598098755
COC(=O)C(=C)C#N,0.0009394363733008504
[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1,1.0
COc1cc(ccc1NC(=O)C)NC(=O)C,0.6038724184036255
CCCCCCCCCCCC[C@H]1CO1,1.180560593638802e-05
Nc1[nH]ccc2-c1c1ccccc1n2,0.7186862230300903
CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C,0.9795252084732056
CC(=O)/C=C\c1ccc2c(c1)OCO2,0.32439789175987244
[O-][N+](=O)NC(=N)NC,0.7270914912223816
O=C(C(F)(F)F)C(F)(F)F,0.001651407452300191
Nc1ccc2c(c1)ccc1c2cccc1,0.9999968409538269
C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-],0.951317310333252
OCCNCCO,0.981964111328125
Cc1cccc2c1nccc2,0.995059609413147
OO[C@@H]1CCCc2c1cccc2,0.611554741859436
OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,7.396085948130349e-06
CCOC(=O)OC(=O)OCC,0.38913050293922424
CN1CCOCC1,0.5166832208633423
Clc1ccc(cc1)Cl,1.9822042673922624e-08
CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC,0.003498676000162959
[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-],0.9999764561653137
[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-],0.9686933755874634
Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N,0.7046101093292236
C/C(=C\C)/CCl,0.09420599043369293
SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O,0.000148901337524876
O1C[C@@H]1c1ccccc1,0.8057095408439636
COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1,0.0006978618912398815
[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5,0.93231600522995
CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.9906800389289856
OCCOc1cc(Cl)c(cc1Cl)Cl,0.04940750449895859
Clc1cc(O)c(c(c1)Cl)Cl,1.2423075759215862e-06
S=C1NCCN1,0.146882563829422
Fc1cc(F)c2c(c1)nccc2,0.3872767686843872
NNc1ccc(cc1)C(=O)O,0.9996582269668579
CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C,0.8044623136520386
Fc1cnc2c(c1)c(F)ccc2,0.6650819778442383
[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C,0.1645352989435196
O=Nc1ccc(cc1)N(C)C,0.9983004331588745
Nc1ccc(c(c1)[N+](=O)[O-])N,0.9999960660934448
[O-][N+](=O)CCC,0.2291882336139679
O=C1NC(=O)c2c1cccc2,0.043076593428850174
O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O,0.9783055186271667
CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1,1.0
O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C,0.18547680974006653
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O,9.219396588378004e-07
ONc1ccccc1c1ccccc1,0.7958900928497314
NNC(=O)CNc1ccc2c(c1)cccc2,0.9867967367172241
Cc1ccc2-c3c(Cc2c1)cc(cc3)C,0.06164347007870674
ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl,0.9473999738693237
OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,1.5450135833816603e-05
OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,8.747920219320804e-07
OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1,0.34648823738098145
O=C1NOCC1(C)C,0.6783080101013184
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O,0.9405317306518555
COc1c2oc(=O)ccc2cc2c1occ2,0.12231571972370148
C[n+]1c2ccccc2c(c2c1cccc2)N.Cl,0.9973815083503723
[N-]=[N+]=NCc1ccccc1,1.0
Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9929653406143188
NC1c2ccccc2-c2c1cccc2,0.9667778015136719
Fc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.0024994767736643553
O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1,0.2285228967666626
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1,0.9993085861206055
CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC,0.5171948075294495
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,2.0947093162249075e-06
NCCCNCCCN,0.4505252242088318
N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C,0.7206404805183411
Cc1ccc(cc1)C(N)C,0.4005907475948334
Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O,0.12252674996852875
c1cnc2c(c1)CCC1C2O1,0.009320382960140705
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2,0.9985077977180481
Oc1ccc2c(n1)cccc2,0.12493030726909637
O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C,5.8806057495530695e-05
C=CC(=O)c1ccc2c(c1)OCO2,0.2109161913394928
CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,4.1273429815191776e-05
[O-][N+](=O)c1ccc2c(c1)cccn2,0.9972128868103027
OC(=O)C(CCl)Cl,0.10383336246013641
CN(N=O)CC,0.9999998211860657
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC,0.9997402429580688
NCCc1ccc(c(c1)O)O,0.6621490716934204
Sc1ncnc2c1[nH]cn2,0.9994856119155884
Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C,0.15758737921714783
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl,0.9999498128890991
OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4,0.5680803060531616
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3,0.9055513143539429
NC1CCCCC1,1.345949158348958e-06
[O-][N+](=O)c1ccc2c(c1C)cccc2,0.9358384013175964
O=Cc1ccc2c(c1)OCO2,0.00041965077980421484
O1CC1Oc1ccccc1,0.9999994039535522
Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl,0.6011188626289368
Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl,0.9812097549438477
CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC,1.0063375157187693e-05
OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N,4.5274558942765e-05
N#CC1=Cc2c3c1cccc3ccc2,0.9860532879829407
C=CC(=O)OC[C@H]1CO1,0.9999634027481079
OCCN(CCO)CCO,0.6709305047988892
C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C,0.7418667674064636
Nc1ccc2c(c1)s[nH]c2=O,0.5602338910102844
CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C,0.016105910763144493
[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1,0.8326535224914551
[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-],0.9994985461235046
COc1cccc2c1nc1occc1c2OC,0.9996843338012695
Fc1c(F)c(F)c(c(c1Cl)F)Cl,7.244085281854495e-05
OC(=O)c1cccc(c1Cl)Cl,0.0015601031482219696
c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2,0.7660658359527588
O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1,0.7931655049324036
c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4,0.9999481439590454
BrC(C1=C(Cl)C(=O)OC1O)Br,0.9999993443489075
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.009984055534005165
CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C,0.21287517249584198
CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C,0.11724109947681427
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.2069651802448789e-06
CC(OOC(C)(C)C)(C)C,0.4532009959220886
Fc1ccccc1,5.395967673393898e-05
BrC/C=C\CBr,0.9934809803962708
CCCCc1c(=O)nc([nH]c1C)NCC,0.0024666613899171352
CC(N1C(=O)SCN(C1=O)c1ccccc1)C,0.16079846024513245
CCCCCCCCBr,0.6884674429893494
OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O,0.10034646093845367
N1C2C1c1cscc1-c1c2csc1,0.9999982714653015
CCCC[N+](=O)[O-],0.19286789000034332
CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC,0.009303529746830463
OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+],0.11737879365682602
C/C=C/c1ccc(cc1OC)OC,0.5138837099075317
C=COC(=O)C=C,0.4192541539669037
N#CCCC#N,0.0006190873100422323
c1ccc2c(n1)c1ccc3c(c1cc2)nccc3,0.9831191897392273
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O,0.9980829358100891
NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O,0.0004839895700570196
Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.9778350591659546
N#CCc1ccccc1[N+](=O)[O-],0.7962654829025269
O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C,0.029684117063879967
BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br,0.049192097038030624
CCOc1ccc(cc1N)N,0.9639190435409546
Ic1cc2cccnc2c(c1)C(=O)O,1.1199701930308947e-06
O=C(C(=O)O)C(=O)O,0.22361814975738525
OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C,0.9850785136222839
O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C,0.8039395213127136
Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.7928582429885864
O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1,0.05174056440591812
ONc1ncnc2c1ncn2C,0.8282644152641296
N#N=NCc1ccccc1,0.9999998807907104
CCN1CCN=N1,0.9763845205307007
CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2,0.9921223521232605
CCCCCOC(=O)C=C,9.908917490975e-06
Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9999998211860657
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,0.0008888434385880828
CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],0.5748138427734375
Nc1scc(n1)c1ccc(s1)[N+](=O)[O-],0.9999994039535522
ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl,0.9999963641166687
Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.998630702495575
COc1ccc(cc1)CNC(=O)[C@H](Br)C,0.917646050453186
CCOC(C(=O)C(O)O)C,0.3008195459842682
c1ccc2c(c1)occ2,0.0009434748208150268
Oc1ccc(c2c1c(O)c1ccccc1c2O)O,0.936773955821991
COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC,0.8949009776115417
OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2,0.9920833706855774
O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C,0.762005627155304
ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl,0.4967394769191742
Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O,1.3675709851668216e-05
CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C,0.9129350781440735
COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C,0.013323497958481312
O=Cc1ccc(c(c1)Cl)Cl,0.003575929906219244
OCC(=O)O,0.00015776895452290773
O=C(Nc1c(C)cccc1C)CN1CCCC1=O,0.08241213858127594
OCc1nc(N)nc(c1)C1CC1,0.0009762280387803912
N#Cc1ccccc1C#N,4.4982462554798985e-07
Clc1cccc(c1)c1nc2c(o1)cccc2,0.1881062388420105
O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9999022483825684
OCCCc1ccccc1,0.0007988776196725667
CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,0.0003091603284701705
Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-],0.9923839569091797
OC(=O)[C@@H]1CSCN1,0.02670261263847351
OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O,0.9999095797538757
CC(=O)NS(=O)(=O)c1ccc(cc1)N,0.0015878354897722602
[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O,0.06960360705852509
CC(=O)Nc1cccc(c1)C,0.874384880065918
Cc1ccccc1Cl,6.922494503669441e-05
OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2,0.9900457262992859
CNNCc1ccc(cc1)C(=O)NC(C)C,0.045366398990154266
C=CCC[C@H]1CO1,0.999538779258728
CC(NC(=O)Nc1ccccc1)C,2.2282088139036205e-06
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2,0.8916658163070679
OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1,0.27030834555625916
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C,0.9998672604560852
Fc1cccc2c1nccc2,0.836887001991272
CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C,0.9970393180847168
CCCCC=C,0.0008041549590416253
CC(COC(=O)C(=C)C#N)C,0.0010395346907898784
O=C1CCc2c1cc(C)c1c2ccc2c1cccc2,0.9970258474349976
COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O,0.014204742386937141
Nc1ccc(cc1Cl)NOS(=O)(=O)O,0.43974724411964417
Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-],0.17071810364723206
OCCC(CCC=C(C)C)C,1.1319949777544025e-07
CCOC(=O)NNc1nncc2c1cccc2.Cl,0.947412371635437
CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC,0.1858464628458023
CC1=CC(C)(C)Nc2c1cccc2,0.5216614603996277
CCC/C=N\O,0.9999675750732422
CSc1nnc(c(=O)n1N)C(C)(C)C,0.38114166259765625
CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1,0.7537814378738403
Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1,0.0018449544440954924
CN(C(=O)NC)N=O,0.9953357577323914
Cc1ccc2c(c1)nc([nH]2)N,0.7296215295791626
Nc1ccnc2c1cccc2,0.9946002960205078
CC(Nc1nc(O)nc(n1)O)(C)C,9.474362059336272e-07
CCCC,6.962079623917816e-08
CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C,0.8718538284301758
O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl,0.102606400847435
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2,0.010731334798038006
Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],0.9999994039535522
O=CCCN(C(=O)OCC)N=O,0.9999987483024597
N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-],0.9999797940254211
Cc1ccc(cc1)[N+]#N,0.9981292486190796
O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-],1.0
[O-][N+](=Nc1ccccc1)c1ccccc1,0.956985592842102
ClCC1=C(Cl)C(=O)OC1O,0.9999994039535522
OCCCCN(CCO)N=O,1.0
CNc1ccc2c(c1)c1cc(O)ccc1cc2,0.7293974757194519
N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br,0.7102956771850586
CNCC(c1ccc(c(c1)O)O)O,0.006359121296554804
CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3,0.9965900182723999
OC1C2OC2c2c(C1O)cccn2,0.01320289820432663
CCCCCCC=C,3.1341858175437665e-07
COc1nsc2c1cccc2[N+](=O)[O-],0.9982630014419556
CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1,0.2609938383102417
COc1cc(N)cc(c1N)OC,0.666748583316803
Cn1cccc1,0.0006646343972533941
CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O,0.1971724033355713
Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3,0.9980535507202148
Clc1ccc(cc1)CNC1CCCC1,0.13159692287445068
O=C(n1cncc1)n1cncc1,0.750761091709137
C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C,0.002922012470662594
O=Cc1ccco1,0.38523828983306885
C/C=C/CC#N,5.40327391718165e-07
Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N,0.9999931454658508
NC(=O)Nc1nc2c([nH]1)cccc2,0.3750605583190918
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1,0.8072808384895325
OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C,0.20173819363117218
Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N,0.9687615633010864
CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,4.4312921090750024e-05
CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,3.8962598409852944e-06
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1,0.999935507774353
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N,0.999951183795929
Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.01600443199276924
N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1,0.9995735287666321
CCCCCCCCCCCCCCCCCC(=O)N,0.06756971776485443
[O-][N+](=O)OCCN([N+](=O)[O-])C,1.0
Clc1ccccn1,0.41505441069602966
CCCN(C(=O)N)N=O,0.9999726414680481
Nc1cc(Cl)c(cc1S(=O)(=O)O)C,0.03306204080581665
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],0.799050509929657
CC(OC)CCO,0.03614272177219391
CC(=O)Nc1cccc(c1)O,0.7969127893447876
BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br,0.9999990463256836
CCCCCOC(=O)C(=C)C,0.0025882101617753506
Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N,0.9992515444755554
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,4.13430025218986e-05
ClC[C@](CBr)(Br)C,0.0035125520080327988
NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1,0.00022589969739783555
CC(CCCCCCCOC(=O)C(=C)C)C,0.00013188450247980654
OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C,0.8404582142829895
O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C,0.06219036504626274
OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3,0.9918581247329712
O=C1NC(=O)[C@@H]2[C@H]1CC=CC2,0.010727839544415474
COc1nncc2c1cccn2,0.1888071894645691
CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C,0.0028742284048348665
CCCSC(=O)Cl,0.79692542552948
Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.7755487561225891
C1=Cc2c(C1)ccc1c2ccc2c1cccc2,0.9801004528999329
c1ccc2c(c1)nccc2,0.9750086069107056
CC(=O)OC[C@@H](CO)O,0.35184165835380554
CC(=O)CCC(=O)C,0.20062775909900665
O=c1ccc(c[nH]1)C(F)(F)F,0.10136295855045319
C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O,0.9981042742729187
CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,0.0002262156194774434
C1CC[C@@H]2[C@@H](C1)CCCC2,0.00012947838695254177
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.9369422793388367
O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2,0.9977062344551086
CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,0.3847194314002991
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C,0.44248247146606445
Nc1ccc(c(c1Cl)Cl)Cl,0.015856098383665085
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C,0.9992601275444031
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-],0.9999225735664368
Nc1ccc2c3c1-c1ccccc1-c3ccc2,0.9999418258666992
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,0.9984654188156128
Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O,0.0025616104248911142
COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,0.00013396333088167012
O=NN1CC[C@@H]([C@H](C1)Br)Br,0.8008821606636047
CC/N=N/O.[K+],0.9999982118606567
c1ccc(cc1)CN1CCN=N1,0.9997984170913696
Nc1cc2nc3ccccc3nc2cc1N,1.0
CC([N+](=O)[O-])C,0.0061102136969566345
[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1,0.9999998807907104
ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC,0.9998382329940796
Oc1ccc(c(c1)Cl)Cl,5.429689053926268e-07
Oc1cc(O)cc(c1)O,0.0004943533567711711
ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl,0.903333306312561
[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1,0.9999343156814575
C(C1OC1)CC1OC1,1.0
ClC[C@H](O[C@@H](CCl)C)C,0.4823528230190277
N[C@H](C(=O)NCC(=O)O)CS,0.9998588562011719
C=CC(=O)OCCN(C)C,0.6293818950653076
N#CCC[C@](C#N)(CBr)Br,0.40236467123031616
C=CC(=C)C,0.21257324516773224
Cc1cccc2c1ccc1c2cccc1,0.7135295271873474
c1ccc2c(n1)c1CCC3C(c1cc2)O3,0.8515956997871399
ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl,0.9999839067459106
N/N=c/1\sc2c(n1C)cccc2,0.999499499797821
COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-],0.9999967813491821
Oc1cnnc(n1)O,0.0001428753457730636
Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C,0.9893813133239746
BrC(C=O)CBr,0.9998828768730164
CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl,0.004246449563652277
CCCCB(CCCC)CCCC,2.3795220016609164e-08
OCCCCO,0.010229426436126232
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,0.013161609880626202
Cc1ccc2c(c1)nccc2,0.5438151359558105
COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C,0.999653160572052
CCO,1.979314447453362e-06
CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C,0.09600905328989029
c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1,0.9999793767929077
COc1nncc2c1cccc2,0.22304613888263702
O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C,0.021223146468400955
OC1C(O)C=Cc2c1cccn2,0.0008883114205673337
CC[Si](CC)(Cl)Cl,0.005460668355226517
NN(C(=O)C)C(=O)C,0.6173616647720337
[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C,0.013211187906563282
Oc1ccc2c(n1)ccc1c2nc(n1C)N,0.8107864260673523
Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2,0.005580894649028778
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,0.9925519227981567
Nc1scc(n1)c1ccc(o1)[N+](=O)[O-],1.0
[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C,0.9999998211860657
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.00016458281606901437
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C,0.516569972038269
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1,0.07557988911867142
Clc1ccc(cc1)c1nc2c(o1)cccc2,0.029244113713502884
O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br,0.44248247146606445
CCCCOC(=O)/C=C\C(=O)OCCCC,0.19936177134513855
C[C@@H]1CNC[C@H](O1)C,0.23652029037475586
N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9993075132369995
CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1,0.9779938459396362
Clc1ccc(c(c1)[N+](=O)[O-])N,0.9980319142341614
OCc1ccc(cc1)NNC(=O)C,0.9577192068099976
C=CC(=O)OCCOCCOC(=O)C=C,0.17471060156822205
Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O,0.17353036999702454
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,0.9897848963737488
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C,0.9999540448188782
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.9162253141403198
CC[C@H]([N+](=O)[O-])[C@H](O)C,0.00350559176877141
Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,1.8990365333593218e-06
n1ccncc1,0.20406630635261536
CCCC[C@H](COC(=O)CCCCC(=O)O)CC,0.004789361264556646
COC(=O)COc1ccc(cc1Cl)Cl,0.20050093531608582
O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4,0.435812383890152
[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2,0.9955630302429199
NCCc1c[nH]c2c1cccc2.Cl,0.006795452442020178
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C,0.00014397200720850378
c1ccccc1,2.9540064133470878e-05
OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+],0.8386923670768738
COc1ccc2c(c1)ccc(c2)CCC(=O)C,0.5027689933776855
COc1c(Cl)ccc(c1C(=O)O)Cl,7.620964606758207e-05
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C,0.07999993860721588
[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1,0.9999936819076538
Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2,0.00028297482640482485
CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC,0.3319286108016968
c1ccc2c(c1)c(ccc2)CC1CO1,0.9999874234199524
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O,0.20641443133354187
[O-]P(=O)(OC)O,1.383763219564571e-06
CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,0.011669641360640526
OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C,0.005622729659080505
CC(=O)N(c1ccc(cc1)Oc1ccccc1)O,0.9958493113517761
CC(=O)c1ccco1,0.4141654074192047
c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5,0.9998752474784851
O=C1C=CC(=N#N)C=C1,0.9999977350234985
CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,0.17489245533943176
O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2,0.04340142756700516
COc1ccc(cc1)CNC(=O)C(Br)C,0.917646050453186
NC(=N)S(=O)O,0.43219080567359924
Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O,9.389472688781098e-05
OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O,0.7357666492462158
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O,0.00037844249163754284
CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C,0.0019232813501730561
CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,0.0005321565549820662
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl,0.9999990463256836
c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4,0.9999974370002747
Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2,0.9980776906013489
CC(OC[C@@H]1OC1)C,0.9999984502792358
Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9999986886978149
CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O,0.9982105493545532
O=C1C=CC(=O)C(=C1)C(C)(C)C,0.20780178904533386
N#Cc1cc(ccc1N)[N+](=O)[O-],0.9999953508377075
CNc1ccc2c(c1N)nc(cn2)C,0.6933046579360962
CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C,0.03975493460893631
CCCSP(=O)(SCCC)OCC,0.00016163373948074877
O=Cc1ccccc1[N+](=O)[O-],0.5596722364425659
CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,0.38291677832603455
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.9999997019767761
O=CCCCC=O,0.9999883770942688
Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.00029813911532983184
C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C,0.19745270907878876
[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-],0.9996976852416992
COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C,0.9999356269836426
OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O,0.02150939777493477
Cc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9614092707633972
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O,0.6739456057548523
CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O,0.7588403820991516
NC(C(=O)O)Cc1ncn[nH]1,6.226542609510943e-05
Oc1cc(O)cc(c1)O.O.O,0.0004943533567711711
Fc1ccc2-c3c(C(c2c1)C)cccc3,0.999997615814209
OCc1ccccc1N=Nc1ccc(cc1)N(C)C,0.9625183343887329
Oc1nc(Cl)nc(n1)Cl,3.4920475400213036e-09
[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-],0.9999973177909851
C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C,0.0016672241035848856
CC([C@](C(=O)O)([C@H](O)C)O)C,5.046926162322052e-05
OC(=O)C/C(=C/C(=O)O)/C(=O)O,0.0013144805561751127
CSCNc1ccccc1OC,0.6182852983474731
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F,0.9999876022338867
O(Cc1cccc2c1cccc2)CC1CO1,0.9999698400497437
FC(OC(C(F)(F)F)Cl)F,2.2314525267574936e-06
[O-][N+](=O)NC(=N)N(N=O)CCCC,0.9999994039535522
CC(CC(O)C)C,1.4640222367745537e-10
NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,0.5013187527656555
COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N,0.2792123258113861
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.999965488910675
O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O,0.9944654703140259
Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1,0.007216639816761017
C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2,0.5759896039962769
c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3,0.9999998211860657
CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C,0.5545743703842163
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C,0.7668470144271851
NC(=O)c1ccc(cc1)[N+](=O)[O-],0.9993852376937866
CCN(CCCC(=O)O)N=O,1.0
CC/C=C/C=C/C=C/C=C/C=O,0.7139022946357727
[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-],0.9626461863517761
Cc1cc2c(c3c1cccc3)ccc1c2cccc1,0.9006091952323914
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,0.9998992681503296
c1cc2ccc3c4c2c(c1)ccc4ccc3,0.9955462217330933
COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,0.999958872795105
CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C,0.6190797090530396
FC(C(Cl)(Cl)F)(Cl)Cl,1.3451069946768257e-07
CCSC(=O)N1CCCCCC1,0.5541427731513977
CCCCCCCCCCCl,3.613760100051877e-06
COC(=O)N,0.0059219589456915855
COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O,0.7094261050224304
NN(Cc1ccccc1)Cc1ccccc1,0.3970436155796051
CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO,5.316226634022314e-06
O=CN(c1ccc(c(c1)Cl)Cl)O,0.0006412212969735265
C=CC(=O)OCCCCCC(C)C,5.911129483138211e-05
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-],0.986391544342041
CCOC(=O)[C@@H](C(=O)C)Cl,0.0028715438675135374
C#CCNC(=NCCSCc1nc[nH]c1C)NC#N,0.014345705509185791
O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C,0.0015520338201895356
Brc1ccc(cc1)C(=O)/C=C/c1ccccc1,9.584325744071975e-05
OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,8.465573841931473e-07
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C,0.9990323781967163
Nc1cc2ccccc2cc1N,0.8645784258842468
Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9842290878295898
CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2,0.9977418184280396
[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],0.880658745765686
Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl,0.08401907980442047
[O-][N+](=O)c1cccc(c1N)O,0.408672034740448
Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2,0.9997515678405762
COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC,0.9902402758598328
Cc1c(N)c(C)c(c(c1C)N)C,0.23869724571704865
OS(=O)(=O)c1cccc2c1nccc2,1.9602617612690665e-05
OC(=O)CCCOc1ccc(cc1C)Cl,6.753140041837469e-05
O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1,2.4522969965801167e-07
Nc1ccc(cc1Br)c1ccc(c(c1)Br)N,0.9972867965698242
O1CCOCCOCCOCCOCCOCC1,7.915507012512535e-06
FC(C(F)(F)F)(Cl)F,3.642242631940462e-07
[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C,0.6367462277412415
Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1,0.07862250506877899
Nc1cccc2c1snc2Cl,0.9986570477485657
Fc1ccc(c(c1)F)N,0.9945560693740845
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+],0.0005705956718884408
O=NN1CCCN(CC1)N=O,0.9999946355819702
NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O,0.02354482188820839
CCCCOC[C@H]1CO1,0.99986332654953
CCNc1ccccc1,0.0011052435729652643
Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,0.3179202973842621
ClCSP(=S)(OCC(C)C)OCC(C)C,0.001908765872940421
O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C,0.4667902886867523
Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O,0.2880423069000244
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC,0.9684745669364929
[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O,0.9996107816696167
C=CCN=C=S,0.5332367420196533
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,0.6239892840385437
c1ccc(cc1)c1ccccc1c1ccccc1,0.09386615455150604
Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-],0.9999390840530396
O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-],0.9723013043403625
[O-][N+](=O)c1ccccc1Br,0.8865001797676086
[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N,0.9999988675117493
C[C@H](C=O)CC,0.0001836234296206385
Brc1cccc2c1cc1ccc3c(c1c2)cccc3,0.9414353370666504
O=NN(C(=O)Oc1ccccc1OC(C)C)C,0.9999988675117493
c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0.0005507628666236997
CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,0.018848860636353493
O=CNc1ccc2-c3c(Cc2c1)cccc3,0.9999895095825195
O=NN(c1ccccc1)c1ccccc1,0.9149473905563354
CN(c1nc(C)c(c(n1)O)C)C,1.150999560195487e-05
C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1,0.9880949258804321
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,0.0015881669241935015
COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-],0.8051506280899048
CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O,0.8283903002738953
ClCC(=O)OC(C)C,0.5826107263565063
CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C,2.187479822168825e-06
COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O,0.0008024416747502983
ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,0.2524054944515228
Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9980953335762024
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl,0.9155908823013306
CCC(COC(=O)CCCCC(=O)O)CCC(O)C,0.004474214278161526
Clc1ccc2c(c1)cccn2,0.4019388258457184
C[C@H]1CC(=O)O1,0.8407437205314636
CCCOC(=O)c1cc(O)c(c(c1)O)O,0.40431103110313416
N#N=Nc1nc2c(n1C)c1ccccc1cc2,0.9999998211860657
CC(NCC(c1ccc(c(c1)O)O)O)C,0.0024780023377388716
[O-][N+](=O)c1cccc2c1ccc1c2cccc1,0.9967597723007202
O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N,0.9925015568733215
CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2,0.9996383786201477
O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O,0.7512065768241882
CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,0.08317763358354568
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C,0.006770388223230839
CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O,0.013493659906089306
CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,0.0006401746650226414
CCCCOCCOCCSC#N,0.42002201080322266
COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C,0.9998797178268433
OC(=O)CCC(=O)O.[Na+],7.094892680470366e-06
ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O,0.9998273849487305
C=Cc1cccnc1,0.00039539788849651814
O=NN(Cc1ccccc1)C,0.8711932897567749
CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC,0.9999285936355591
CNC(=O)Oc1cc2ccccc2c2c1cccc2,0.9771410226821899
OCCN(C(C)(C)C)CCO,0.02872285805642605
Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N,0.9992399215698242
CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1,0.00017015142657328397
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-],0.9985818862915039
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O,0.9609883427619934
[O-][N+](=O)[CH-]CCC,0.15652070939540863
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,1.566807259223424e-05
ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7813267707824707
O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C,0.40349501371383667
CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C,0.9998809695243835
COc1cc(ccc1N)c1ccc(c(c1)OC)N,0.8706557154655457
CCCCCCCCn1sccc1=O,0.08727152645587921
CN(C(=O)OCC)N=O,1.0
COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O,0.20042529702186584
CNS(=O)(=O)c1ccc(cc1)NC(=O)C,0.008467376232147217
Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O,5.395853077061474e-05
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9992465972900391
OC(=O)/C(=C(/C(=O)O)\C)/Cl,0.22899115085601807
CC(=O)OCN([N+](=O)[O-])C,0.9986628293991089
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.338813841342926
CCCCCCCCCCSCn1cc[n+](c1)C.Cl,0.965863049030304
C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,0.40007179975509644
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,0.26577678322792053
Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O,0.9961060285568237
O=CNc1ccc(cc1)Oc1ccc(cc1)Cl,0.9999368786811829
[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1,0.9999438524246216
OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1,0.18048521876335144
O=Cc1c(Cl)cccc1Cl,0.0017234573606401682
O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C,0.9983842968940735
CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC,0.9951077699661255
COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1,1.0
CC(=O)N(C)C,0.41541633009910583
BrCC1=C(Br)C(=O)OC1O,1.0
COP(=S)(Oc1ccc(c(c1)C)N)OC,0.27620425820350647
ClC(=O)c1ccccc1F,0.07302375882863998
CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C,0.014095966704189777
COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4,0.20079851150512695
[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-],0.9999973177909851
CCCCO,3.73587244473228e-10
[O-][N+](=O)c1ccc2c(c1)nc[nH]2,0.99998939037323
Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.6629003286361694
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,0.004479267168790102
Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1,0.5943006873130798
CC1(C)C2CCC3(C1C2)CO3,5.368761776480824e-06
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,0.4642442762851715
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C,0.02955624833703041
O=C1NC(=O)C(=C(Cl)Cl)C1Cl,0.999984085559845
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO,0.020065976306796074
CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,0.00010105707769980654
[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O,0.1632523387670517
CC(CN1CC(OC1=O)C)O,0.14388997852802277
c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2,0.9999793171882629
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.9675155878067017
c1cccnc1,0.1590164601802826
Cc1ccc2c(c1)cccc2C,0.35511666536331177
c1ncc[nH]1,0.028005432337522507
c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5,0.9998752474784851
CCCCCCNCCCCCC,3.468200156930834e-05
O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C,0.9972779154777527
CCCCCCC[C@@H]1CCC(=O)O1,1.635121975596121e-07
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3,0.9971866607666016
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C,0.9759796857833862
CNC(=O)O/N=C/C(SC)(C)C,1.7231250240001827e-05
CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.5846880078315735
CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C,0.06670262664556503
CC(C(=O)N)Br,0.9988802075386047
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C,0.056326109915971756
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O,0.7183641195297241
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O,0.9991874694824219
c1ccc2c(c1)ccc1c2c2C=CCc2cc1,0.9633938074111938
O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N,0.9995492696762085
c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1,0.008675473742187023
Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1,0.6243540644645691
ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,0.9999303817749023
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.1907905489206314
OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-],0.318297803401947
C1CCC2C(C1)CC1(CC2)CO1,0.04800466448068619
Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.6447956562042236
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,0.0012275198241695762
CCSCCSP(=O)(OC)OC,0.5279471278190613
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,4.09855510952184e-06
NC(=O)c1ccccc1C(=O)N,0.24070890247821808
OC(=O)c1ccccc1,2.3558177986160445e-07
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.09977588057518005
CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1,0.9993985891342163
[O-][N+](=O)c1cccc2c1c1ccccc1o2,0.9999743700027466
C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O,0.00016819863230921328
ClC(=C1OC(=O)C(=C1)Cl)Cl,0.9995476007461548
CC(=O)c1ccccc1,1.4359642591443844e-05
CCC#N,3.0636995234090136e-06
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3,0.7528117299079895
Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3,0.9999065399169922
O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,0.00015092117246240377
BrCc1ccccc1[N+](=O)[O-],0.453335702419281
OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O,0.9726905822753906
O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,0.9581985473632812
O=CN(C)C,0.3969031572341919
CCCCC/C=C\C=C/C=O,0.008726730942726135
CCCCCCCCC=O,1.1423909199947957e-05
NC(C(=O)O)CCCCNCC(C(=O)O)N,0.021030912175774574
CCCCOCCOCCO,0.00042788623250089586
OC(=O)c1cccc(c1N)O,0.2798828184604645
O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-],1.0
COc1ccc(cc1)/C=C/C(=O)c1ccccc1,0.06373357027769089
Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1,0.2554514408111572
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C,0.006000789813697338
BrCCOC(=O)C(C(C(=O)OCCBr)O)O,0.9999938011169434
CC(C(C)(C)C)OP(=O)(F)C,5.428058713619066e-08
CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC,0.9996698498725891
C/C(=N/O)/CC,0.9994832873344421
CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C,0.0940173789858818
OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O,3.6924124287907034e-05
OCc1c(CO)cnc(c1O)C,0.027431214228272438
CN(CCN(c1ccccn1)Cc1ccccc1)C,6.414107338059694e-05
O=C1CCCCCN1,7.819278835086152e-06
ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl,0.8130987882614136
Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,0.9985486268997192
OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2,0.9140909910202026
OCCCl,0.9993880987167358
CCN(c1ccc(c(c1)O)N=O)CC.Cl,0.26064297556877136
Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],0.9750615954399109
CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C,0.028338026255369186
COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3,0.9992240071296692
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C,0.0002198623988078907
Nc1cccc2c1c(N)ccc2,0.9974223971366882
c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1,0.8225070238113403
COc1nc2c(CBr)cccc2nc1OC,0.0002334352320758626
SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.9997184872627258
OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2,0.09347277879714966
O=CC(=C(Cl)Cl)Cl,0.9999998211860657
Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C,0.2642061114311218
CC(c1ccccc1)CCN=N#N,0.9999992251396179
CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O,0.6253480315208435
OCC([N+](=O)[O-])(CO)Br,0.7589246034622192
CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C,0.7263861298561096
Cc1c(C)ccc(c1C)C,0.0053329551592469215
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,0.00011950344924116507
c1ccco1,6.062228203518316e-05
CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O,0.999382495880127
CN1CCC=C2C1CCc1c2nc(s1)N,0.9402773976325989
CC(C(=O)NCc1ccccc1)NCc1ccccc1,0.01099241990596056
ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.9999987483024597
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.0008073720382526517
c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4,0.8202570080757141
COc1nsc2c1cccc2N,0.9995156526565552
CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C,0.9695831537246704
COCCOCCOC,0.2562166154384613
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O,0.40205925703048706
N1CCc2c(C1)cccc2,0.0033243708312511444
O/N=C(/c1ccccc1)\N,0.8250828981399536
CCOC(=O)C,0.16163437068462372
O=Cc1cccc(c1)c1ccccc1,0.41786614060401917
CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2,0.9999839663505554
O(CC1OC1)CCOCC1OC1,0.9999998211860657
O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9904922246932983
CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,0.12119488418102264
Brc1c(O)c(Br)c(c(c1Br)Br)Br,1.4421017713317497e-09
ClCC[N+](C)(C)C,0.00016917807806748897
O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C,0.00010052385914605111
CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1,0.9988309741020203
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC,0.4596445560455322
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-],0.999964714050293
O=Nc1c(O)ccc2c1cccc2,0.8962405920028687
OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1,0.9278996586799622
O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3,0.5516027808189392
CCCCc1cc(C)cc(c1O)CCCC,0.0469999834895134
Cc1cc(nc(n1)N)C1CC1,0.3239583969116211
O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O,7.27801161701791e-05
Nc1cccc2-c3c(Cc12)cccc3,0.9983396530151367
NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-],1.0
Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N,0.9999998807907104
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C,0.5035277009010315
COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O,0.9991200566291809
COC(=O)C1=C(C)C(OC1=O)(C)O,0.07498540729284286
Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC,0.006294840481132269
OCCCCN(N=O)CC,1.0
[O-][N+](=O)NC(=N)N(N=O)CCCCCC,0.9999998807907104
COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N,0.000982328550890088
N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C,0.9988262057304382
Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1,0.9999990463256836
COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O,0.0002705539809539914
COc1cc(ccc1O)C(=O)C,0.09691386669874191
Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N,0.9999352693557739
CC(COC(=O)C(=C)C)C,0.014093831181526184
ON(c1ccc(cc1)Cl)C(=O)C,0.33190232515335083
COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl,0.8706557154655457
[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3,0.999998927116394
OCc1ccc(cc1)Br,6.948849886612152e-07
ON(c1ccc(cc1)Br)C(=O)C,0.002991164568811655
CC(=O)OCc1ccc(cc1)[N+](=O)[O-],0.655371367931366
CN1CN(C)CSC1=S,0.9997318983078003
O/N=C(/c1cc(O)c(c(c1)O)O)\N,0.9926130175590515
CCN(c1ccc(cc1)N=Nc1cccnc1)CC,0.5242595672607422
CC(=O)OO,0.784173309803009
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl,0.006864824332296848
Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N,0.9406746029853821
O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C,0.8039395213127136
[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2,0.9996452331542969
OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O,0.000180786446435377
CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl,0.6968194246292114
[O-][N+](=O)c1ccc2c(c1)cn[nH]2,0.9999990463256836
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O,0.9990803003311157
CCCCCCN(C(=O)N)N=O,0.9999958276748657
CC(CC(=O)Nc1ccc(cc1)O)O,0.008279292844235897
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,5.010341283195885e-06
COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C,0.9648972749710083
ClCC=CCCl,0.9999467730522156
Clc1cccc2c1oc1c2cccc1,0.2267066240310669
N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1,0.9742048978805542
COc1cc(Cl)nnc1c1ccccc1,0.003197320969775319
O=NN(Cc1ccccc1)Cc1ccccc1,0.9908763766288757
[O-][N+](=O)c1ccc(c(c1)O)N,0.9998981356620789
O=C(C(C)C)Nc1snc2c1cccc2,0.20056399703025818
CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3,0.9911443591117859
FC(C1=C(C=N[N]1)C(=O)O)F,0.0070983124896883965
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.06940314173698425
CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1,0.005064318422228098
Nc1ccc(cc1O)c1ccc(c(c1)O)N,0.9710791707038879
O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2,0.621938169002533
ClCc1ccc(cc1)C,1.5184062249318231e-05
Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2,0.9968119859695435
ClCC(=O)Nc1snc2c1ccc(c2)Cl,0.8000839948654175
OCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.40780407190322876
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-],0.9976513981819153
C[C@]1(N)CC[C@H](CC1)C(N)(C)C,0.16962137818336487
c1ccc(nc1)c1cccc(n1)c1ccccn1,0.8976030349731445
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,0.9994872808456421
OC(=O)CC[C@@H](C(=O)O)N.[Na+],0.004888311494141817
ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl,0.9999858140945435
N#Cc1ccccc1C,6.999610832281178e-06
CCCCOCC(=O)O,3.868849489663262e-06
Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O,0.19652041792869568
CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,0.3333909213542938
COc1nncc2c1nccc2,0.13299337029457092
COP(=O)(OC)C,0.1339615136384964
C=CCc1ccccc1OCC(CNC(C)C)O,0.008969595655798912
NS(=O)(=O)c1ncn[nH]1,0.110648512840271
Cn1c(=O)n(C)c2c(c1=O)nc[nH]2,0.6185997724533081
OCCN1CN(CCO)CN(C1)CCO,0.007867840118706226
O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1,0.8854384422302246
NCCN1CCNCC1,0.42117053270339966
C=CCc1ccc(c(c1)OC)OC,0.30467844009399414
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.00023032173339743167
[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.8412958383560181
O/N=C(/c1ccc(c(c1)O)O)\N,0.9756301045417786
O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2,0.958943247795105
CC(CC(=O)Nc1snc2c1cccc2)C,0.0011112706270068884
Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O,0.9922217130661011
ClCCN(C(=O)NCc1cnc(nc1N)C)N=O,0.9744065999984741
OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2,0.875636875629425
Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+],0.014060452580451965
COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2,0.9902822375297546
CN(CCN(c1ccccn1)Cc1cscc1)C.Cl,0.008959302678704262
COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+],0.9999668002128601
CC(C(C)(C)C)OP(=O)(Cl)C,0.00045046102604828775
COP(=O)(N1CCOCC1)OC,1.0
[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C,0.908072292804718
COc1ccc(cc1)C=O,0.005934557877480984
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,0.2971208989620209
ClCCOC/C(=C\Cl)/Cl,0.9999992251396179
CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2,0.04661362245678902
COC(=O)C(CSCCCl)N,0.9954099655151367
Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O,0.6629003286361694
CC(OS(=O)(=O)C)C,0.9999998211860657
CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O,0.26603418588638306
CNC(=O)c1cccnc1S(=O)(=O)N,1.0224141078651883e-05
C/N=N/O,0.9999943971633911
CN(N)C,0.769382655620575
OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,0.1819903701543808
CNC1Cc2cccc3c2c(C1)ccc3,0.9529287219047546
Clc1ccc(c(c1)C)N,0.9411711692810059
OC1C=Cc2c(C1O)ccc1c2cccc1,0.9778830409049988
O=CN(c1ccc(cc1)/C=C/c1ccccc1)O,0.9993030428886414
CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C,0.40899163484573364
O=c1ccc2c(o1)c1ccoc1cc2,0.16103792190551758
CN(N=O)C[C@H](O)C,0.9999971389770508
Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br,0.00014426851703319699
Cc1cccc2c1cc1ccc3c(c1n2)cccc3,0.9752684831619263
CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O,4.861045610482506e-08
COP(=S)(SC(C(=O)O)CC(=O)O)OC,0.3016921579837799
O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,0.05799328535795212
[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2,1.0
C/C(=C\C)/C#N,6.1182099670986645e-06
Clc1ccc(c(c1)Cl)[N+](=O)[O-],0.937667727470398
Oc1ccc(cc1)Cc1ccccc1O,0.15970829129219055
ClCC(CCl)Cl,0.9994866251945496
OS(=O)(=O)O.Nc1ccc(c(c1)C)N,0.9942127466201782
OC[C@@H](CCl)O,0.9917601346969604
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,2.7980303229924175e-07
Clc1c(O)cc(c(c1Cl)Cl)Cl,2.1456901322380872e-07
[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],0.5942369699478149
ONc1ccc(cc1)[N+](=O)[O-],0.8355085253715515
Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,0.0007055150927044451
COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-],0.30325639247894287
C1CCOCO1,0.3011614680290222
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,0.9999998807907104
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,3.239306579416734e-06
CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,0.4491053521633148
CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC,0.008865265175700188
Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-],0.9924489259719849
CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.8129979968070984
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N,0.20255479216575623
O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.9945453405380249
c1scc(n1)c1nc2c([nH]1)cccc2,0.005420350003987551
Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N,0.9174912571907043
CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,0.00010358295548940077
Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O,0.1171339750289917
Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.9994364976882935
ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,0.2333945780992508
Cl/C=C(\SCc1ccccc1)/Cl,0.9987012147903442
Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1,0.7435282468795776
[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1,0.9999923706054688
C[C@H](CNC[C@H](O)C)O,0.012606097385287285
[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],0.7799586057662964
ClCCC(=O)N(c1snc2c1cccc2)CC,0.7897871136665344
OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,0.00018894876120612025
CCS(=O)CCSP(=O)(OC)OC,0.9883720278739929
COc1ccc(cc1)N.Cl,0.9988826513290405
CCOCOCC,2.0091682017664425e-05
[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1,0.995611846446991
Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2,0.011928792111575603
C/C=C/c1cc(OC)c(cc1OC)OC,0.9819819331169128
COC(=O)c1ccc(cc1)C,0.009744206443428993
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,0.28257089853286743
CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,0.09390676766633987
N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,0.9792739748954773
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O,0.0003813477815128863
CCCCN(CCO)N=O,1.0
O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C,0.03128305822610855
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.5565146207809448
S=C=NCCc1ccccc1,0.20808181166648865
O=NN(C(=O)Oc1ccc(c(c1C)C)C)C,0.8379349708557129
Cc1ccccc1c1ccccc1,0.13288536667823792
OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1,0.9581985473632812
CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C,0.018721211701631546
[O-][n+]1ncc2c(c1)cccn2,0.024727389216423035
COP(=S)(SCC(=O)N(C=O)C)OC,0.8763633966445923
O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2,0.909162700176239
Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,0.07028718292713165
CC1C=Cc2c1c1c(cc2)ccc2c1cccc2,0.9961665868759155
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N,0.2086334228515625
NCCCN,0.010506542399525642
Fc1cnc2c(c1)cccc2,0.6367147564888
OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,0.3951520323753357
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl,0.9998930096626282
Oc1ccc(c2c1nccc2)S(=O)(=O)O,3.080381020481582e-06
OC(=O)c1cccc(c1)[N+](=O)[O-],0.9995311498641968
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+],0.0702877789735794
[O-]C(=O)Cc1cccc2c1cccc2.[Na+],0.4466272294521332
CC(=O)n1cncc1,0.5694741010665894
ClCc1c2ccccc2c(c2c1cccc2)Cl,0.8870851397514343
c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1,0.9999996423721313
OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O,0.9987989664077759
CN(c1nc2c(n1C)ccc1c2cccn1)C,0.9042531251907349
O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O,0.01976318284869194
CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)N(CC)CC)CC,0.8479755520820618
O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl,0.998733401298523
C=CC=O,0.999975323677063
OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,0.000464222626760602
O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C,0.9999974370002747
NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.0014239565934985876
Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.9931151270866394
CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C,0.9601299166679382
Nc1ccc(cc1)Oc1ccc(cc1)N,0.9999998211860657
C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1,0.9901800155639648
CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C,0.6190797090530396
CCCCN(CCC)N=O,0.9999996423721313
ClCC(Cl)(Cl)Cl,0.06281332671642303
N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1.0
ONc1[nH]cnc2-c1ncn2,0.9679819941520691
OC(=O)C1CC(N(C1(C)C)O)(C)C,0.00016115019388962537
ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C,0.9997538328170776
OCCOCC,0.2306891232728958
OCCc1ccc(cc1)[N+](=O)[O-],0.8775737881660461
COP(=O)(SC)SC,8.897831094145658e-07
C1CCC2(CC1)CO2,0.07158829271793365
CN(/N=N/c1ccc(cc1)Br)C,0.9200156331062317
NCC(=O)Nc1ccccc1.Cl,0.986701488494873
Oc1ccc(c(c1)C(C)(C)C)O,0.001140058389864862
Cc1n[nH]c(=O)[nH]c1=O,0.038960423320531845
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O,0.1876148283481598
CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.5234127044677734
Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl,0.005947698373347521
CCNC(=O)NC(=O)/C(=N/OC)/C#N,0.7684060335159302
C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,0.7483192086219788
CCc1nc2c(nc1CC)ccc(c2C)NC,0.5072383880615234
CCCC[C@H](COC[C@H]1CO1)CC,0.6803982853889465
OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O,0.999982476234436
Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2,0.5701960325241089
ClCC[N+](CCCl)(C)[O-].Cl,0.9971288442611694
N#Cc1cccc(c1)C#N,0.17102909088134766
CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC,0.14570209383964539
O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2,0.8076470494270325
O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C,0.19056223332881927
[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-],0.9998970031738281
[O-][n+]1ncc2c(c1)cccc2,0.11892751604318619
OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C,0.0004051959258504212
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N,0.9999614953994751
Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1,0.9988274574279785
O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,4.343582986621186e-05
COc1ccc(cc1)[N+](=O)[O-],0.615948498249054
CC=C,0.11441822350025177
CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F,1.1182259186170995e-05
C=CCc1ccc(c(c1)O)O,0.07576519250869751
O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2,0.635256826877594
CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C,0.00048389070434495807
Cc1cccc2c1cccn2,0.9901897311210632
[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1,0.8525088429450989
O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F,0.6365052461624146
CCN(C(=O)Cc1ccccc1)CC,9.385888552060351e-05
O=P1(OCc2c(O1)cccc2)Oc1ccccc1,0.8252431154251099
ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4,0.999958872795105
C#CCOCC[n+]1ccccc1/C=N/O,0.3326737880706787
O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl,0.9999996423721313
Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C,0.0008697874145582318
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,0.0027355102356523275
COc1nsc2c1ccc(c2)[N+](=O)[O-],0.9999991655349731
CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1,0.996174693107605
Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2,0.6536843776702881
O=CC=C(C)C,0.5140043497085571
COC=C,0.4073014259338379
BrC(=C)C=O,0.999991774559021
Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C,0.5310901403427124
O(Cc1cccc2c1cccc2)C[C@H]1CO1,1.0
Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],0.7006320953369141
CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC,0.10633198916912079
[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-],0.9932068586349487
c1ccc2c(c1)Sc1c(O2)cccc1,0.27190229296684265
Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-],0.9999996423721313
O=S1(=O)CC=CC1,0.14864809811115265
O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O,0.606020987033844
NCN,0.007926399819552898
O=C(OC[C@H]1CO1)CCCCCC(C)(C)C,0.5904468297958374
Oc1ccc(cc1)c1ccc(cc1C)N,0.9949949383735657
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2,0.9934685826301575
Cc1ccc2c(c1)nc(n2C)N,0.9769927859306335
FC(OC(C(Cl)F)(F)F)F,1.31793321997975e-05
NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.7113499641418457
O=C1NC(=O)NC(=O)C1(O)O,0.011926679871976376
CC(Nc1ccccc1)C,0.00042686384404078126
c1ccc2c(c1)ccc1c2ccc2c1ccnc2,0.9956935048103333
Brc1cccc(c1)[N+](=O)[O-],0.1441613882780075
O=NN1CCCCCC1,0.965082049369812
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.4532108252751641e-05
O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O,0.6829034090042114
O=C(C(=C)C)OCCCCOC(=O)C(=C)C,0.0005536997341550887
BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br,0.9791609048843384
c1ccc2c(c1)c(OCC1CO1)ccc2,0.9999995231628418
O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1,0.11627236753702164
c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1,0.9999839663505554
Fc1cccc2c1ccc1c2cccn1,0.8988775014877319
[O-][N+](=O)c1cccc2c1snc2,0.9995641708374023
ONc1cc(NO)c(c(c1)[N+](=O)[O-])C,0.6009020209312439
Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3,0.9974166750907898
CCN(c1ccc(cc1)N=Nc1ccccc1)CC,0.8644410967826843
C[n+]1cccc(c1)OC(=O)N(C)C.Br,0.0011473429622128606
COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],1.5733785403426737e-06
O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-],1.0
[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-],0.6596441864967346
ClCC1=C(Cl)C(=O)OC1,0.9999852180480957
OCCN(C(=O)N)N=O,0.9999674558639526
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3,1.0
O/N=C/c1ccncc1,0.0004899633349850774
Clc1ccc(c(c1)N)N,0.9999861717224121
[O-][N+](=O)N(C(=N)NN=O)CCC,0.9999977350234985
Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1,0.999552845954895
OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-],0.6740472316741943
C=Cc1ccc(cc1)C,0.028210589662194252
CNC(=S)N(C)C,0.6851400136947632
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C,0.00035803596256300807
CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1,0.08614722639322281
C1CC2=CC3C(C=C(C1)O2)O3,0.16068902611732483
OC(=O)CP(=O)(O)C,1.6032043470559643e-09
O=C(Nc1ccc(cc1)Cl)CCC(=O)O,0.0009385357843711972
COC(=O)c1ccccc1O,0.000954620074480772
CC(=O)Nc1ccc(cc1)N,0.7293493151664734
CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,0.37667137384414673
N#CC1=C(SCCS1)C#N,0.009567974135279655
O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3,0.40835636854171753
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,4.5075222487866995e-07
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C,0.022819165140390396
CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.9997936487197876
ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl,0.9715544581413269
CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl,0.0006747732986696064
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O,0.7241169214248657
ClC(C(=O)C)Cl,0.9999951124191284
OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,9.772152225195896e-06
O=C1CCCCCO1,0.006149821914732456
C1CC23C(C1)(O3)C=CC=C2,1.0494243724679109e-05
CCC1OC1c1ccccc1,0.19696247577667236
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,1.1472714049887145e-06
N/N=C/1\N=NC=C2[C@H]1C=CC=C2,0.9986808896064758
ONc1ccc(cc1)Oc1ccccc1,0.982014000415802
CCc1ccccc1[N+](=O)[O-],0.14575913548469543
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.0009093092521652579
COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2,0.9121133685112
Oc1ccc2c(c1)nccc2,0.30241113901138306
COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O,0.87462317943573
OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C,0.9788099527359009
OC(=O)Cc1ccc(cc1)Cl,8.27246331027709e-05
O=NN1CCSCC1,0.9999994039535522
Nc1ccc(c(c1)N)N=Nc1ccccc1,0.9329972267150879
OC[C@@H]1SCCN1N=O,0.8671393394470215
Cc1ccc2c(c1)nn[nH]2,0.5123187303543091
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,0.1789468675851822
Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N,0.5603295564651489
Oc1nc(O)nc(c1)C(=O)O,0.06176425889134407
OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,4.260197238181718e-05
[O-][N+](=O)C1CCCC1,0.19773250818252563
CC/C=C/C,7.01683802617481e-06
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,0.6417344808578491
[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2,0.9985866546630859
NCC(=O)Nc1ccccc1,0.9788729548454285
O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1,1.4456219105341006e-05
Nc1ccc(c(c1C)N)N=Nc1ccccc1,0.9993666410446167
CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O,5.230364422459388e-06
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,0.999304473400116
CCn1c2ccc(cc2c2c1cccc2)N.Cl,0.9923995137214661
Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O,0.8265606164932251
CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O,0.999372124671936
CN(c1[nH]cnc2-c1ncn2)C,0.7852911353111267
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl,0.89410799741745
FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F,5.5728502047713846e-05
CC[S@@](=O)CCSP(=O)(OC)OC,0.9223191142082214
Oc1cccc2c1cccn2,0.5198007822036743
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,3.6616205534301116e-07
COC(=O)CC(=O)OC,0.3653460741043091
C=CC(=O)OCC(C)(C)C,0.00032021940569393337
OCCN1CCNCC1,0.20382936298847198
OCC(C(C(C1SCCN1N=O)O)O)O,0.7763711214065552
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.0003667376877274364
COC(=O)C1=C(CC)C(OC1=O)C,0.9925991296768188
Nc1c(C)cccc1N,0.9916608929634094
CCCCCCCCCCOC(=O)C(=C)C,8.981338396552019e-06
CCC(=C)C=O,0.6874998807907104
OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O,0.002387857297435403
BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3,0.9979673624038696
CCC(=O)C(=O)C,0.11747539043426514
CC(=O)Nc1snc2c1cccc2,0.3442150950431824
Br[C@@H](C=O)CBr,0.9997819066047668
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2,0.382476270198822
Oc1cccc2c1C(=O)c1c(C2)cccc1O,0.6516759395599365
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O,0.9999977350234985
Clc1cc(Cl)c(c(c1)Cl)Cl,7.240559796173329e-08
O=NN1CCNCC1,1.0
OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.13136066496372223
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl,0.0006292691687121987
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,0.00024959255824796855
CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl,0.03594094514846802
Cc1ccc(cc1)N(C(=O)C)O,0.2763189673423767
CC(COC(=O)c1ccccc1N)C,0.06244265288114548
ClCCC(CBr)Br,0.999940037727356
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.12000222504138947
ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl,0.044612783938646317
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.0036594620905816555
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,0.916206955909729
Clc1ccc2c(c1)nc([nH]2)C,0.2047172337770462
CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C,2.4939760123743326e-07
Cc1ccc2c(c1)ccc(=O)o2,0.304634690284729
OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C,0.49852293729782104
CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,1.3063070582575165e-05
OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.3014327585697174
Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O,0.26997900009155273
CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O,0.9888246655464172
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,1.1775243820011383e-06
COc1c2ccc(=O)oc2cc2c1cco2,0.050953567028045654
O=NN(Cc1ccc(cc1)F)C,0.5579919815063477
COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-],0.9997601509094238
N#C/C(=C\c1ccco1)/C(=O)OC,0.0002481935953255743
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,0.01591714844107628
Oc1c(O)cccc1O,0.03646209090948105
OC(=O)CCC(=O)CC(=O)C,0.00038751662941649556
[O-][N+](=O)c1ccc2c(c1)cns2,0.9999732971191406
OC(=O)C(Oc1cccc2c1cccc2)C,0.11999913305044174
CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O,0.6487374901771545
Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C,0.9935346841812134
C[Si](O)(C)C,5.45614284419571e-07
CC(=O)c1cccn1[N+](=O)[O-],0.8132378458976746
CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C,0.994525134563446
Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2,0.9970428347587585
c1ccc(cc1)/N=N/c1ccccc1,0.9878636598587036
O=Cc1cccc2c1nccc2,0.5468091368675232
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,0.4246346056461334
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O,0.7021102905273438
C[C@@H]1O[C@@H]1C,0.20017559826374054
NC(C(=O)NCC(=O)O)CS,0.9988555908203125
c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4,0.7043014764785767
CCCCN(CCCCO)N=O,0.9999954104423523
ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C,0.9999979734420776
[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-],1.0
CCCCOC(=O)c1ccccc1N,0.04305645078420639
OC(=O)c1ccccc1O.[Na+],0.00011772480502258986
ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl,0.9999939799308777
CC(=O)N1CNC(=O)N(C1=O)C(=O)C,0.04488686844706535
CCC(OS(=O)(=O)C)C,0.999753475189209
CNc1ccccc1N,0.9999393224716187
N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O,0.9999805688858032
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.01547059416770935
Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-],0.9897239804267883
ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3,0.7413107752799988
OC(=O)C[C@@H](C(=O)O)C,0.0008893691701814532
CC(S(=O)(=O)Cl)C,1.0
Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1,1.0
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,7.962876406963915e-05
[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-],0.9993332624435425
OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,0.8151500821113586
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,0.19931773841381073
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,5.7025386922759935e-05
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,0.06707117706537247
NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N,0.007262059487402439
Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C,0.98749840259552
CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1,0.0002610919182188809
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2,0.8597363233566284
COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O,0.41321268677711487
CCCCCCCC(=O)O,5.956696469411327e-09
NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N,0.999371349811554
[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3,0.9999963641166687
CNC(=O)N(c1nc2c(s1)cccc2)C,0.8236892819404602
CO/C(=C\C(=O)O)/C(=O)C(=C)C,0.9344037771224976
[N-]=[N+]=NC[C@H](C(=O)O)N,0.999997615814209
O=NN1CCN(CC1)C,0.9978500604629517
OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,0.939311146736145
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,0.8493989706039429
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.1881610006093979
CC(O[P@@](=O)(F)C)C,0.00016609442536719143
OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O,0.00037016486749053
CCn1c(N)nc2c1ccc1c2ncc(n1)C,0.8442843556404114
Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C,0.9526910781860352
OCc1ccc(cc1)C#N,0.1253059357404709
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,0.05704917386174202
Clc1cccc2c1cccc2,0.14115169644355774
Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2,0.9475905299186707
SCCc1cnccn1,0.20101268589496613
O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC,0.00014080459368415177
CN(/N=N/c1[nH]cnc1C(=O)N)C,0.18735115230083466
OCCN(CCO)C,0.13574226200580597
NC(=O)Nc1ccc(cc1)C,0.761383056640625
O=Nc1ccc(cc1C(C)(C)C)c1ccccc1,0.409787118434906
CCOC(=O)CNC(=O)C(Br)(C)C,0.5188699960708618
O=NN(c1ncn(c1C(=O)NC)C)C,0.9951076507568359
O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O,0.007351681590080261
COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O,0.003810624359175563
O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2,0.026437541469931602
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.05575697496533394
c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1,0.9999829530715942
CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O,0.9358838200569153
ClCCN(C)C,0.5910201072692871
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,0.19771943986415863
COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC,0.00463210791349411
ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl,0.9999992251396179
[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3,0.8922944068908691
C/C=C/c1ccc(c(c1)OC)O,0.0053277513943612576
O=C1N(SC2CCCCC2)C(=O)c2c1cccc2,0.00023867422714829445
CNC(=O)Nc1cccc(c1)C(F)(F)F,0.0031021051108837128
O=CC1=CCCC2(C1(C=O)C2)C,0.7678230404853821
[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-],0.9999979138374329
COCCc1ccc(cc1)OCC(CNC(C)C)O,0.013990509323775768
O=C1CCCc2c1ccc1c2ccc2c1cccc2,0.8809205889701843
Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N,0.3377230763435364
OC(=O)C(CC(=O)c1ccccc1N)N,0.20692677795886993
ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.4868231415748596
Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1,0.920773983001709
O=C1c2ccccc2CCc2c1cccc2,0.14088276028633118
CCOc1ccc(cc1N)NC(=O)C,0.5446388721466064
O=C(c1cccc2c1nccc2)OCc1ccccc1,0.01206862460821867
ClC[Si](C=C)(C)C,0.3019445836544037
N#N=NCC(Cn1cnc2c1nc(N)nc2N)O,0.9996873736381531
Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N,0.9240553975105286
CCSC(=O)Cl,0.9980446696281433
c1ccc2-c3ncsc3CCc2n1,0.4297102093696594
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.14782162010669708
COCCOC,0.1798080950975418
O=Nc1cc(ccc1C)[N+](=O)[O-],0.4042409360408783
O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1,0.010220630094408989
CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C,0.37315934896469116
CNC(=O)c1ccccc1,0.0814502015709877
CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1,0.004941872321069241
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9999986886978149
CCC(=O)C=C,0.006762866862118244
CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C,0.00018481258302927017
CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC,0.0040202937088906765
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC,1.6238309399341233e-06
Cc1cccc2-c3c(C(c12)C)cccc3,0.9988878965377808
OC(=O)COc1ccccc1,0.001217542216181755
Cl[C@@H](C(F)(F)F)Br,0.3559578061103821
Nc1ccc(cc1)Br,0.4863222539424896
C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,0.00043069818639196455
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O,0.04826149344444275
CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,0.966004490852356
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.9999561309814453
O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1,0.999919056892395
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C,0.7969292402267456
C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.716570258140564
Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+],0.0087034422904253
c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1,0.9998551607131958
NNc1scc(n1)c1ccc(cc1)N,1.0
OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO,7.316057690331945e-06
c1ccc2c(c1)ccc1c2c2CCCc2cc1,0.3476311266422272
CCOCC(=O)O,0.05838055536150932
Nc1cccc2c1ccc1c2cccc1,0.9526475071907043
CCCC(C(=O)O)CCC,0.0009506709757260978
[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C,0.9999963045120239
Cc1cccc(c1)C(=O)Cl,0.9851933717727661
CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C,0.0055987220257520676
ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O,0.637436032295227
COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O,0.9999997019767761
[O-][N+](=O)c1ccccc1O,0.001734923804178834
Oc1ccccc1c1ccccc1O,0.12181714922189713
O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2,0.2170533388853073
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O,0.001166502246633172
O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C,1.9868974050041288e-05
O[C@H](C(=O)c1ccccc1)c1ccccc1,0.0005283445934765041
O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O,0.0017066895961761475
Clc1ccc2c(c1)nc(n2C)N,0.5753254294395447
c1ccc2c(c1)ccc1c2nccc1,0.963604748249054
SCC(C(=O)O)NC(=O)C(S)(C)C,0.00020247655629646033
FC(CCc1ccccc1S(=O)(=O)N)(F)F,1.1468980574136367e-06
ClCCNc1ccc(cc1)C,0.7482719421386719
CC1(C)C2CC3C(C1C2)(C)O3,0.009016013704240322
CNC(=O)CSP(=S)(OC)OC,0.5825104713439941
N#CCc1ccccc1,7.2565853770356625e-06
CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,0.0001816184667404741
Oc1cccc2c1C(=O)c1cccc(c1C2=O)O,0.9833634495735168
O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2,0.9984814524650574
CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1,0.0009237771737389266
O=C1C=CC(=[N+]=[N-])C=C1,0.60222327709198
[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],0.9999004602432251
CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O,0.0009515515412203968
OC(=O)C(Cn1cncc1)N,6.0865266277687624e-05
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC,0.047646261751651764
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,2.2945682758290786e-06
OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.611524224281311
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.00019761566363740712
ClCC(=O)Nc1snc2c1cccc2,0.9980916976928711
ClCCN(c1cnc(nc1O)O)CCCl,0.7758222818374634
NC(C(=O)O)CSC(C(Cl)F)(F)F,0.00011908970918739215
[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-],1.0
Cc1c2ccccc2cc2c1cccc2,0.997430145740509
Nc1ccccc1C(F)(F)F,0.3130994439125061
Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O,0.01798177696764469
C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C,0.39575934410095215
C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,0.7612184882164001
NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.00047699856804683805
c1ccc(cc1)N/N=N/c1ccccc1,0.9917019009590149
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-],0.9998866319656372
OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N,0.001015630317851901
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.01611451804637909
CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1,0.00015109963715076447
O=C(C(=C)C)OCCOCCOC(=O)C(=C)C,0.02031247690320015
ClCCN(C(=O)NCC(=O)N)N=O,1.0
CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C,0.9799588918685913
OOC(C)(C)C,0.5665489435195923
O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3,0.921778678894043
CC(COC(=O)C=C)O,0.036095913499593735
Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl,3.089286474278197e-05
Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O,0.021054524928331375
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2,0.0334005132317543
OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O,0.0009530551033094525
OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+],0.5740618705749512
Nc1cc2c(c3c1cccc3)ccc1c2cccc1,0.9432845115661621
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.12536682188510895
CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C,0.8790488243103027
NC(=N)C(N=NC(C(=N)N)(C)C)(C)C,0.9944263696670532
Oc1ccc2c(c1N)cccc2.Cl,0.21865251660346985
CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C,0.5761814713478088
CC(C(=O)O)Cl,0.006268282420933247
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,0.04053686186671257
CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2,2.8020625904900953e-05
OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,0.9715695381164551
Clc1ccc(cc1)S(=O)(=O)C,0.310952365398407
CN1CN(C)CSC1=S,0.19930309057235718
Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1,0.9996005892753601
ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl,0.9999388456344604
CCCCCC/C=C\CCCCCCOC(=O)C,0.010247292928397655
ClC(c1ccccc1)C(=O)Cl,0.9956884384155273
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F,0.186282679438591
BrCc1c2ccccc2cc2c1cccc2,0.984705924987793
Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2,0.9758488535881042
CCC/C=C/C=O,0.9907167553901672
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,0.00013479591871146113
CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0017767762765288353
Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+],0.9938384890556335
ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl,0.9999990463256836
OC1C=Cc2c(C1O)c1cccnc1cc2,0.7272603511810303
OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O,0.0007407560478895903
N1CC1,0.9885638356208801
Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],0.9983541369438171
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.23681950569152832
Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N,7.964306860230863e-05
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.0003709718002937734
S(Cc1ccccc1)SCc1ccccc1,0.02687821164727211
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3,0.9999991655349731
C/C(=N\O)/CC,0.9996000528335571
COc1cc2nc3cc(N)ccc3nc2cc1N,0.9999964833259583
O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O,0.0006570543046109378
C[N+]1=CC=C(CC1)c1ccccc1,0.8535677790641785
Clc1cc(Cl)c(cc1O)Cl,1.2716939181700582e-06
COc1ccc(cc1N)C,0.977901816368103
COc1nsc2c1cccc2OC[C@H]1CO1,0.9999998211860657
Nc1cccc2c1nc1c(N)cccc1n2,0.9014427065849304
Nc1ccc(cc1)N=Nc1ccc(cc1)N,0.9999750852584839
CC1(CO1)C1CO1,1.0
C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O,0.0906364843249321
CCN(c1ccc(cc1)/N=N/c1ccccc1)CC,0.8644410967826843
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br,0.9999849200248718
NNc1ccccc1.Cl,0.9999998211860657
CN=[N+](C)[O-],0.14050419628620148
O=C1C(O)CC(N1C)c1cccnc1,0.0003462127351667732
Nc1c2ccccc2nc2c1cccc2,0.9948460459709167
FC[C@H]1CO1,0.9998148679733276
COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C,0.018210701644420624
CCC(=O)/C=C/C1C(=CCCC1(C)C)C,0.00047027957043610513
C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C,0.02989894524216652
O=c1oc2c([nH]1)cccc2,0.004945970140397549
OC(=O)c1cc(O)c2c(n1)cccc2,0.05870130658149719
CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC,0.0018720601219683886
CCCO/C=C/C=C/C=C/C=C/C=C/CC,0.9999051094055176
N#CC(N=NC(C#N)(C)C)(C)C,0.0021687496919184923
O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl,0.00014887169527355582
CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C,0.0032909302972257137
CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C,0.6029208302497864
O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1,0.980889618396759
CCCCOC(=O)c1ccc(cc1)N,0.0013380041345953941
CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl,0.22670504450798035
CC1=Nc2c(C1(C)C)cccc2,0.003595219925045967
O=NN(C(=N)N[N+](=O)[O-])C,0.9991421699523926
Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N,0.003736161394044757
O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-],0.36670956015586853
O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C,0.9013963937759399
COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-],0.9999979734420776
CC[P@](=S)(Sc1ccccc1)OCC,1.138868356065359e-05
[O-][N+](=O)c1nccn1C,0.999996542930603
C/C=C(/C=O)\Cl,0.9980328679084778
COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C,0.9110254049301147
Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+],4.452083521755412e-05
OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2,0.6931700706481934
OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O,0.00018407186144031584
CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C,0.07932515442371368
CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.012775729410350323
CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C,0.48741188645362854
Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.9999922513961792
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.9998061060905457
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N,0.4429205358028412
CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,0.005339064635336399
c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2,0.9999823570251465
Cc1ccc(cc1)NN=NCc1ccccc1,0.9854367971420288
O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1,0.6695559024810791
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,0.3919689953327179
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,0.9997750520706177
Oc1cnc2c(c1)cccc2,0.3431853652000427
c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1,0.9931403398513794
CN(C1Cc2cccc3c2c(C1)ccc3)C,0.9979939460754395
O=Cc1ccc2-c1cocc2COC(=O)C,0.07924072444438934
Cc1cc(C)c(c(c1)C)N,0.9231839179992676
N#N=NC(c1ccccc1)c1ccccc1,0.8103844523429871
COc1ccc2c(c1)C1CCCCC1C1C2O1,0.9191983342170715
OC(=O)C(CSC(=C(Cl)Cl)Cl)N,0.9999968409538269
CCNCC,4.533056653599488e-06
Oc1ccc(c(c1)O)O,0.07487235963344574
Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,0.000497897039167583
O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-],0.9999332427978516
Nc1cnc2c(c1)nc1n2cccc1,0.9741856455802917
Sc1ccc(cc1)[N+](=O)[O-],0.534720778465271
COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C,0.9851385354995728
CCC(Nc1snc2c1cccc2)C,0.0009251427836716175
CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O,0.12160750478506088
COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C,0.015197644010186195
COC(=O)c1sccc1S(=O)(=O)N,1.5825526133994572e-05
Oc1[nH]nc2c1cccc2,0.14180848002433777
OCc1ccc(cc1N)[N+](=O)[O-],0.3819791078567505
Cc1ccc(cc1)[N+](=O)[O-],0.3940599262714386
OC(=O)/C=C/C=C/C(=O)O,0.009843786247074604
[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O,0.00640290230512619
CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9959888458251953
BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-],0.9196767807006836
FC(Oc1ccc(cc1)N)(F)F,0.2523786425590515
CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.8162704706192017
OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO,0.008474573493003845
O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1,0.0007826953078620136
OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,0.0010073644807562232
Fc1cccc2c1ccc1c2nccc1,0.9618242979049683
COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3,0.7908347845077515
[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-],0.9980837106704712
OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO,0.9999276995658875
c1ccc(cc1)/C=C/c1ccccc1,0.0004754289984703064
CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F,0.9327625036239624
CCCBr,0.9993797540664673
Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2,0.021669229492545128
OCCC#N,2.777134113784996e-07
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.4877706468105316
Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl,0.44226202368736267
Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C,0.4020090103149414
O=C(C(Br)C)NC(C)(C)C,0.3170550465583801
[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C,0.9798531532287598
C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12,2.1449966880027205e-05
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C,0.013920697383582592
OC(=O)CCCC(=O)O,5.8163850553683005e-06
CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O,0.0004548184515442699
OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C,0.9326515197753906
ClCCN(P1(=O)OCCCN1CCCl)CCCl,0.7743620872497559
Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.16347408294677734
NC(=O)NO,0.1993616372346878
[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-],0.9997960925102234
OC(=O)c1ccc(o1)[N+](=O)[O-],0.9195865392684937
CC(F)(F)F,0.0001712605298962444
O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2,3.014903086295817e-05
CC(=O)Nc1cccc2c1cccn2,0.4233018457889557
CCCCN(COC(=O)C)N=O,0.9999994039535522
[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-],0.999984860420227
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2,0.000380117999156937
CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1,1.9363226329005556e-06
Cc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.6770822405815125
Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl,0.8157335519790649
O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2,0.9398124814033508
OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,0.00011008649744326249
CCCCC(=O)Nc1snc2c1cc(Cl)cc2,0.2029680460691452
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl,0.4232822358608246
OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C,0.012030652724206448
Nc1cccc(c1)O,0.12097320705652237
OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3,0.9930332899093628
ON1CN(Cl)CN(C1)Cl,0.1953192502260208
[O-][N+](=O)c1cccc(c1C)C,0.5813947916030884
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O,0.0035923547111451626
CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F,0.18960878252983093
N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,0.00010075913451146334
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl,0.0030230949632823467
NC1CCCC(C1)N,0.0006295906496234238
[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1,0.9649555087089539
ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-],1.0
C1CCCN1,7.17330919997039e-07
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C,0.02388332597911358
Clc1ccc(cc1)[S@](=O)C,1.6450569091830403e-05
CCOC(=O)C(C(=O)C)Cl,0.0020033742766827345
OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O,0.513802170753479
Cc1ccc2c(c1C)c1ccccc1cc2,0.9658876657485962
Cn1ncc(c(c1=O)Cl)N,0.19983172416687012
Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O,0.9821251034736633
OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0.20148897171020508
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,7.90045305620879e-06
CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C,0.0006473591784015298
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C,0.00024942189338617027
ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3,0.8027547001838684
COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC,0.030154723674058914
OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C,0.9478476643562317
Cc1cccc2c1cc1ccc3c(c1c2)cccc3,0.9805719256401062
CNc1ccc(cc1)/N=N/c1ccccc1,0.9857988357543945
CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3,0.5188335180282593
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C,0.0003758346720132977
Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-],1.0
Oc1nc2NC(C(n2c(=O)n1)O)(C)C,0.00145082944072783
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,0.00010364859917899594
O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3,0.2874531149864197
C=C1CCC2CC1C2(C)C,4.0389772948401514e-06
Brc1ccc2c(c1)C1OC1C1C2CCCC1,0.6475890874862671
OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C,3.23333075868959e-08
OCc1occ(c(=O)c1)O,0.20102815330028534
Cc1cc2ccccc2c(c1)[N+](=O)[O-],0.867925763130188
Nc1ccc2c(c1)nc1c(n2)ccc(c1)N,0.9999961853027344
C[C@H](c1ccccc1)O,1.020605168378097e-06
CCCCCCCCCCCCN(N=O)C,0.8381233215332031
COc1nncc2c1ccnc2,0.11464190483093262
Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1,0.9829789996147156
c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1,0.9999421834945679
OC(=O)c1c(N)cccc1N,0.07811198383569717
O=C1NCNC(=O)N1,0.2048662155866623
OC1=C(C)CCC1=O,9.979362221201882e-05
Nc1nc2-c3cccnc3CCc2s1,0.999864399433136
N#Cc1ccc(cc1)[N+](=O)[O-],0.6288283467292786
OC/C=C/Cl,0.9991962313652039
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C,0.9750138521194458
CC(=C)C1CO1,0.999981701374054
OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.0013430070830509067
OS(=O)(=O)O.OC[P+](CO)(CO)CO,6.842551374575123e-05
O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1,0.9995042085647583
NC(=O)N,0.19752223789691925
COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,0.0005679911701008677
OC(=O)c1n[nH]c(n1)S(=O)(=O)N,9.703909142899647e-08
[O-]/[N+](=N\c1ccccc1)/c1ccccc1,0.8039945363998413
Cc1cc2-c3ccccc3Cc2cc1C,0.8392427563667297
CCCCCl,0.9941851496696472
O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,0.00023973165662027895
OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2,0.8504987955093384
N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9240978956222534
N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO,0.9993095397949219
COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C,0.00046040985034778714
O=Nc1n(C)cnc1c1ccccc1,0.9140655398368835
ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O,0.8949300646781921
CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O,0.0004548184515442699
CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O,0.7860405445098877
CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC,0.9984645843505859
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.0002960513229481876
Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.0217620600014925
OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C,0.9957219362258911
ClCc1c2ccccc2c(c2c1cccc2)CCl,0.9890842437744141
CC(=O)Nc1cccc(c1C(=O)O)N,0.3677825629711151
CCOC(=O)C(=C)C,0.001831882051192224
Cc1ccc2c3c1ccc1c3c(C2)ccc1,0.9961826205253601
OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,0.7114875912666321
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.14454297721385956
COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O,0.3930933475494385
COC(=O)C1=C(C)C(OC1=O)C(C)C,0.3768009543418884
OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,0.9324018359184265
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,7.625289435964078e-05
N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N,0.6646121740341187
[O-][N+](=O)c1cc(N)c(c(c1)N)C,0.9999998211860657
NC(=O)c1ccccc1,0.003508979454636574
COc1cc(OC)nc(n1)N,0.04397818073630333
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC,0.6679700613021851
O=C1NS(=O)(=O)c2c1cccc2,0.16871784627437592
c1ccc(cc1)c1ccc(cc1)OCC1OC1,1.0
ClCC[N+](C)(C)C.[Cl-],0.19376546144485474
Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O,0.9707838892936707
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C,0.0010567096760496497
COc1ccc(cc1)N=O,0.9411869049072266
[O-][N+](=O)c1ccccc1[O-].[Na+],0.32220667600631714
C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C,0.008652230724692345
CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC,0.8788850903511047
Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O,0.9622238278388977
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,0.00084292161045596
N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,0.0007500281790271401
c1ccc(cc1)c1ccccc1OCC1CO1,0.9996814727783203
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C,0.035641349852085114
CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C,0.6200035214424133
O=NC([N+](=O)[O-])(C)C,0.8979791402816772
CC(=O)NO,0.19981154799461365
N#[N+]c1ccc(cc1)[N+](=O)[O-],0.9999910593032837
ClC(C(=CC(=O)O)C(Cl)Cl)Cl,0.9999998807907104
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,3.294026100775227e-07
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC,0.3661474585533142
Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C,0.9670840501785278
OC1COC(=C(C1=O)O)C,0.9822298884391785
Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2,0.9967752695083618
CC(c1cc(ccc1N)c1ccccc1)C,0.461346298456192
CC(CC(=O)CC(C)C)C,0.06256072223186493
Nc1ccc2c(c1)nc1c(c2N)cccc1,0.9978628158569336
COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl,3.578658652259037e-05
O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C,0.9570950269699097
[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,0.5964878797531128
BrC(C1=C(Cl)C(=O)OC1)Br,1.0
CC(=O)Oc1ccccc1C(=O)O,0.001710353186354041
OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,0.012999327853322029
OCCCNP(=O)(N(CCCl)CCCl)O,0.9996926188468933
COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC,0.8709654808044434
Cc1cc2cc3ccccc3cc2c2c1cccc2,0.9920988082885742
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1,0.00037577952025458217
[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-],0.9999997019767761
ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl,0.9820674061775208
Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3,0.9990398287773132
Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C,0.9062764048576355
CNc1ccc2c(c1N)cccn2,0.41213807463645935
CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O,0.9900110960006714
BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O,0.8992506265640259
CN(c1ccc2c(c1C)nc(c(n2)C)C)C,0.8405489921569824
c1ccc(cc1)Oc1ccccc1,0.002381417667493224
CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC,0.0036742514930665493
Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N,0.9655439257621765
CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C,0.991891086101532
CC(=O)n1ncc(c(c1=O)Cl)Cl,0.4435555338859558
CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl,1.5082584468473215e-05
CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C,0.999997615814209
OCCn1c(C)ncc1[N+](=O)[O-],0.9943609237670898
N#Cc1cccc2c1cccc2[N+](=O)[O-],0.9999996423721313
Nc1nc2c(s1)cccc2,0.1793387234210968
CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C,0.04987713694572449
[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-],0.3828746974468231
ON1CN(Cl)CN(C1)Cl.[K+],0.1953192502260208
OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C,0.03495260328054428
OCC(CO)(C)C,1.7230037201443338e-06
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C,0.06934349238872528
O=Nc1ccc2-c3c(Cc2c1)cccc3,0.9999997019767761
CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O,0.8933753967285156
Nc1ccc2-c3c(Cc2c1)cc(cc3)N,0.9996436238288879
Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl,0.9910238981246948
CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,0.9446372985839844
C[C@H](C(=O)NCc1ccc(cc1)Cl)Br,0.9985993504524231
CCNS(=O)(=O)c1ccc(cc1)C,0.2842663824558258
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.3405662684817798e-05
CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl,0.9843094944953918
Clc1ccc2c(c1)c(N)sn2,0.9998683929443359
CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.9998801946640015
CCCCOP(=O)(Oc1ccccc1)OCCCC,0.00163142045494169
O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2,0.6024156808853149
CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O,0.9506656527519226
Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,0.0046590836718678474
Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9986230731010437
COS(=O)(=O)C(F)(F)F,0.20066852867603302
CC(CO)Cl,0.9999797940254211
CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC,0.0017033092444762588
c1ccc2c(c1)cc1c(c2)c2cnccc2cc1,0.976561427116394
OCCOC(=O)C=C,0.0005264126812107861
CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O,3.7015975976828486e-05
NNc1nncc2c1cccc2,0.9936477541923523
ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C,0.9980518221855164
CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C,0.19856145977973938
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl,0.059087466448545456
[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C,0.9985605478286743
OCc1ccc(cc1)C(F)(F)F,0.008351773954927921
ClCC(=O)N(c1snc2c1cccc2)C,0.913371205329895
COc1cc2c(cc1OC)nc1c(c2OC)cco1,0.9359057545661926
[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,0.028483334928750992
CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O,0.028208604082465172
COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O,0.9995099306106567
CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N,0.9992820620536804
OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3,0.2934149503707886
CCOc1ccccc1OC[C@@H]1CNCCO1.Cl,0.0012952955439686775
OCc1cccc2-c3c4c(-c12)cccc4ccc3,0.3117349445819855
Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl,0.3547721207141876
CNc1nc2c(n1C)ccc1c2cccn1,0.9925296902656555
OC(=O)c1ccc(cc1)C(=O)O,0.0009406980243511498
CN(CC[C@H](c1ccccn1)c1ccccc1)C,1.291800685976341e-06
CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C,0.00014432940224651247
ClCC(CCl)O,0.9999849200248718
COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O,0.9968056678771973
Nc1ccc(cc1)c1ccc(cc1)N.Cl.Cl,0.9999639391899109
N[C@H](C(=O)O)CSCCCl,0.9792019724845886
Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,0.9788259267807007
COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1,0.958041787147522
[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl,0.2065417319536209
Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,0.012730369344353676
CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,0.0008908307063393295
OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3,0.2435738742351532
COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C,0.9483110308647156
CCCN(CCCCO)N=O,0.9999998807907104
Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,0.010581860318779945
[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1,0.9999758005142212
O(C[C@@H]1OC1)CCOC[C@@H]1OC1,1.0
[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-],0.9917189478874207
Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,2.8855702112196013e-05
Brc1ccc(cc1)C1OC1C(=O)c1ccccc1,0.022623226046562195
[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1,0.999998927116394
NC(=O)CBr,0.43886643648147583
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.00029600702691823244
COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3,0.999725341796875
COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,0.0004465608799364418
CCCCOC(=O)C(=C)C,4.280477514839731e-05
CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C,0.99988853931427
ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,0.0022572274319827557
C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O,0.9994017481803894
O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,6.900567939283064e-08
CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C,0.5244935750961304
CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,0.32580795884132385
COc1cc(ccc1N)[N+](=O)[O-],0.9999526143074036
ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl,0.036928579211235046
OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,0.00011499162064865232
O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,0.19370898604393005
[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C,0.7741659879684448
CNC(=O)[C@H](SCCSP(=O)(OC)OC)C,0.8041515350341797
CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C,3.760474101e-07
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl,0.05600667744874954
[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1,0.9439060091972351
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1,0.6024468541145325
Cc1c(N)cccc1N=Nc1cccc(c1C)N,0.9641844630241394
CCCCCCCCCCCCCC=C,1.7960448531084694e-05
CCNc1cc2oc(=O)cc(c2cc1C)C,0.6778205633163452
[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N,0.8094192743301392
CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1,3.202324933226919e-06
CCCCCCCCCCCCCCCCCCN,1.6621555914753117e-05
OCCN(CC)CC,0.1927182823419571
COc1cccc2c1nc(s2)N,0.9262152910232544
CCNC(=O)CCC(C(=O)O)N,0.15316420793533325
[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-],0.9999990463256836
O=NN1CCCCC1,0.9999995231628418
Cc1cc(C)c(cc1C)C,0.6845067739486694
c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1,0.9999993443489075
[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2,1.0
Oc1ccc(cc1)C(c1ccccc1)(C)C,0.13203728199005127
[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O,0.9638762474060059
Cc1ncc(nc1)C,0.36706575751304626
BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9999988675117493
ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC,0.9999871253967285
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O,0.0006519899470731616
Clc1c2ccc3c(c2cc2c1cccc2)cccc3,0.7695176601409912
CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O,0.295604407787323
CCCCCOc1ccc(cc1)N=O,0.8997143507003784
O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0056258197873830795
OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br,1.8642094801180065e-05
Nc1scc(n1)c1cccnc1,0.9426904916763306
[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1,0.9871255159378052
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,0.15037383139133453
O1OC2c3c(C1c1c2cccc1)cccc3,0.8753472566604614
ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC,0.9999793767929077
[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C,0.29294225573539734
FC(c1ccc(cc1)Cl)(F)F,0.0004146941937506199
COc1ccn(c(=O)n1)CC(CN=N#N)O,0.9999983906745911
CCCCCCC(=O)OCC,0.00014919319073669612
CC(c1ccc(cc1)C(C)(C)C)O,8.916567458072677e-05
c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1,0.9999986886978149
Cc1nc2c(nc1C)ccc(c2C)N,0.9997484087944031
O=Cc1c2ccccc2cc2c1cccc2,0.9163025617599487
Cn1c(N)nc2c1cc(cn2)c1ccccc1,0.7195234298706055
[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1,0.8005940318107605
CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-],1.0
CN(CCN(c1ccccc1)Cc1ccccc1)C,0.0010384507477283478
CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O,0.789218544960022
OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,6.599360403924948e-06
CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,0.1921348124742508
NCCCN1CCN(CC1)CCCN,0.006919302046298981
N#CC1(O)CCCCC1,0.000273963320069015
Nc1ccc(cc1)[N+](=O)[O-],0.997198224067688
O=C(c1ccccc1)C(=O)C,0.46181637048721313
CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC,0.5711864233016968
OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C,1.9374101611902006e-05
Nc1ncnc2c1nc[nH]2,0.7427796125411987
CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4,0.999720573425293
CC(C[C@H](N)C)C,0.007333715446293354
Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N,0.9999993443489075
O=C1C=C(C)C(=O)C(=C1)C,0.4734070897102356
OOC1(C)c2ccccc2-c2c1cccc2,0.8400167226791382
CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC,0.9996747970581055
CC(Cc1nccs1)C,3.0964780307840556e-05
CCCCBr,0.3098708987236023
C1OC(=O)C=C1,0.7506363987922668
Cc1cncc(n1)C,0.1503124237060547
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-],0.9975975155830383
C/C=C/c1ccc2c(c1)OCO2,0.006913063116371632
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O,0.947048008441925
Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-],0.9410485029220581
ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl,0.015459222719073296
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.218824103474617
C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C,0.9913132786750793
CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC,0.008344444446265697
OC(=O)CNCP(=O)(O)O,0.0005590914515778422
ClCC(=O)c1ccc(cc1)NC(=O)C,0.5820096731185913
OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O,0.001209075329825282
OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O,0.7895725965499878
CC(=O)/C=C/C1=C(C)CCCC1(C)C,0.03240669518709183
COc1nsc2c1cc(OCC1CO1)cc2,1.0
CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC,2.3014366888673976e-05
OC1C=CC2=C(C1O)c1cccc3c1c2ccc3,0.78594970703125
Cc1cc2c(C)cccc2c2c1c1ccccc1cc2,0.9963035583496094
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,0.5921485424041748
Nc1cccc2-c3c4c(-c12)cccc4ccc3,0.9851540327072144
OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1,0.13003794848918915
O=C1OCCN1P(=O)(N1CCOC1=O)Cl,0.4148506224155426
COC(=O)Nc1nc2c([nH]1)cc(cc2)O,0.8561041951179504
CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O,0.015355342999100685
O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C,3.18656129820738e-05
CCCN(CCC)CCC,0.029034879058599472
ClC(C(C(F)(F)F)(F)F)Cl,0.000377031130483374
Clc1cccc2c1c1ccccc1o2,0.18188096582889557
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,0.00021609666873700917
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O,0.9999080896377563
COCCN(c1c(C)cccc1C)C(=O)CCl,0.0061829835176467896
OC1C2OC2c2c(C1O)c1cccnc1cc2,0.6292441487312317
Nc1ccc2c(c1N=Nc1ccccc1)cccc2,0.4878767430782318
COc1nsc2c1ccc(c2)N,0.9994964599609375
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C,0.9986048936843872
OC(=O)COc1ccc(cc1Cl)Cl.CNC,0.00012424901069607586
Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3,0.964816689491272
NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl,0.998645007610321
COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,0.10107151418924332
CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C,0.27737540006637573
CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC,0.020271247252821922
Nc1cccc2c1cc1ccccc1n2,0.9466169476509094
O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.8102542757987976
Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O,0.517542839050293
C[N+]1(C)CCOCC1.Cl,0.000168478989508003
[O-][N+](=O)c1ccccc1,0.21264298260211945
O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,0.009088217280805111
CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C,0.011845819652080536
O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1,0.4226580262184143
CNC[C@@H](c1cccc(c1)O)O.Cl,0.00664905458688736
NC(C(=O)O)CS/C=C/Cl,0.059169329702854156
OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C,0.00035230134380981326
O=C1C=CC(=O)C(=C1)C,0.0003362993011251092
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC,0.9999901056289673
NCCNCCNCCNCCN,0.9676507115364075
CCCSSCC=C,0.39065808057785034
NC(=S)Nc1ccccc1,0.3510395288467407
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2,0.9991342425346375
ClCC(C(=C)Cl)Cl,0.6007639169692993
CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C,0.8390752077102661
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1,0.9513009190559387
OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O,0.0004928050329908729
CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC,0.9829295873641968
Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C,0.08389373868703842
CCCOC(=O)c1ccc(cc1)O,0.0012440800201147795
CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N,0.8788081407546997
CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC,0.00022429131786338985
Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-],0.15234479308128357
ClC/C(=C(\C(=O)O)/Cl)/C(=O)O,0.5787145495414734
C[n+]1cccc(c1)OC(=O)N(C)C,0.012059355154633522
CCCCCC(=O)O,4.8707269328929215e-09
OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-],0.9989911913871765
C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C,0.4018569588661194
OC[C@H]1CO1,1.0
CCS(=O)(=O)c1cccnc1S(=O)(=O)N,2.0100998881389387e-05
NC(=O)c1ccccc1C,0.12304244190454483
O=Nn1cc(c2c1cccc2)CC(C(=O)O)O,0.9999980926513672
O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br,0.0008185999467968941
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C,0.4582083821296692
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.15728828310966492
ClC(c1ccccc1)C(=O)NCc1ccccc1,0.9785749316215515
NC(=O)c1c(F)c(F)ccc1C(F)(F)F,0.407845675945282
CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C,0.00013491095160134137
N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl,0.023986566811800003
COc1cc(O)nc(n1)NC(=O)N,0.004662095569074154
COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-],0.9635143280029297
NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,6.618602128583007e-07
Oc1ccc(cc1)[N+](=O)[O-],0.5775647759437561
O=C(C(=C)C)OCCOC(=O)C(=C)C,0.0030205990187823772
Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2,0.005541969556361437
O=Nc1c(CC)cccc1CC,0.23157958686351776
Nc1ccc2c(c1)cccn2,0.9997062683105469
COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.9984251856803894
OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O,0.003331665648147464
O=c1[nH]c(=O)[nH]c(=O)[nH]1,0.2904755473136902
On1nnc2c1cccc2.O,0.05244011431932449
ONc1c(C)cccc1C,0.9988920092582703
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2,0.9960924983024597
BrC(C1=C(Br)C(=O)OC1O)Br,1.0
O=Cc1cccc(c1)[N+](=O)[O-],0.9566845893859863
Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1,0.008492773398756981
CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C,0.09704701602458954
Cc1cc(C)c2c(c1)ccc1c2cccc1,0.9939941167831421
Nc1cc([N+](=O)[O-])c(c(c1C)C)N,0.9981366395950317
O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C,0.3017871081829071
CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C,0.35901492834091187
COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,2.9595306841656566e-05
Cl[C@H]1O[C@H]1CBr,0.9999987483024597
C=Cc1ccccn1,0.003372702281922102
CN=NO,0.9999807476997375
OC(=O)CC[C@@H](C(=O)O)N.[K+].O,0.0008057360537350178
C/C=C(\C=O)/Cl,0.9998749494552612
O=C1C=CC(=O)C=C1c1ccccc1,0.9540857076644897
Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl,8.991069626063108e-05
[O-][N+](=O)c1ccccc1Cl,0.536751389503479
[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3,0.9166237115859985
C1Oc2c(O1)cc(cc2)C[C@@H]1CO1,0.9999927282333374
O=C1CC(=NN1c1ccccc1)C,0.10926270484924316
OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2,0.9156060218811035
Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,5.5383228755090386e-05
O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1,0.3929433226585388
SC[C@@H](C(=O)O)NC(=O)C,0.39263129234313965
OCC(=O)Nc1c(CC)cccc1CC,0.18070745468139648
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,0.000189370519365184
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O,1.0869787729461677e-05
CCCCCCCCCCCCCl,0.07092803716659546
CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O,0.11376597732305527
O=NN(CC(=O)COC(=O)C)C,0.9999963641166687
OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4,0.9912545084953308
CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl,0.9784265756607056
ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O,0.9996417760848999
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-],0.6600559949874878
CCO[P@@](=O)(N(C)C)C#N,8.398071804549545e-05
ClCCOP(=O)(OCCCl)OCCCl,0.999998927116394
CCN1CCOCC1,8.320147026097402e-05
Nc1nc2c(n1C)ccc1c2nccc1,0.9998372793197632
Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br,0.0022759956773370504
O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-],0.9038670659065247
[O-][N+](=O)c1cnc(s1)NC(=O)NCC,0.9999986886978149
CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O,0.07217930257320404
OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9999985694885254
CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3,0.999510645866394
ONc1nc2c(n1C)ccc1c2nc(C)cn1,0.999608039855957
O=C1OCC1(C)C,0.6002556085586548
COc1ccc(c(c1)O)C(=O)c1ccccc1,0.29866379499435425
CCCCOCCCC,0.0010676777455955744
[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.9999988675117493
O=CCC(c1ccc(cc1)C(C)(C)C)C,0.006743586156517267
Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C,0.9928666353225708
CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C,0.002271446632221341
Cn1c(N)nc2c1cc1ccccc1c2,0.9999849200248718
[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3,0.9880199432373047
Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N,0.9999977350234985
OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2,0.9957879185676575
CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC,0.9974023699760437
C[n+]1ccc(cc1)c1ccccc1,0.3130556046962738
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-],0.9159520268440247
O=C/C=C\c1ccccc1,0.0013431217521429062
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,0.05917181819677353
CC(=O)Nc1ccc(cc1)O,0.5462965369224548
[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O,0.9997678995132446
CCCCC(=O)n1ncc(c(c1=O)Cl)Cl,0.3018816113471985
CCOC(=O)N(C)C,0.007319989614188671
COP(=O)(O)O,4.210002953186631e-05
[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2,1.0
O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C,8.21401317807613e-06
Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,0.0003282016550656408
OC1OC(=O)C=C1CCl,0.6087044477462769
[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-],0.40649867057800293
O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,0.019840465858578682
CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1,0.7952755689620972
CCCC[C@H](C=O)CC,3.104668166997726e-06
CNC(=O)ON=C(SC)C,0.9916739463806152
BrCC(=O)NCc1ccccc1,0.3057905435562134
OCC12OOC2(C)c2c(O1)cccc2,0.42094796895980835
OC1=CC(=O)C1=O.[Na+],0.0010537124471738935
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,0.011890629306435585
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,0.9856661558151245
CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC,0.0014685348141938448
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,5.682436949427938e-06
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.0017450854647904634
COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-],0.9826067090034485
COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,0.006701149046421051
OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N,0.9920690655708313
OC(C1CO1)CO,0.9999740719795227
O=C(c1ccccc1O)OCc1ccccc1,5.862948455614969e-05
CCSCSP(=S)(OCC)OCC,0.6322234272956848
c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3,1.0
COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C,0.9996509552001953
O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-],1.0
OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO,0.9991302490234375
Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2,0.6737580299377441
NCC=C,0.4203510880470276
Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.03436894342303276
CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC,6.152549030957744e-05
Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.05852239578962326
COc1cc(C=O)ccc1O,0.001543087069876492
C[C@H](CN1C[C@@H](OC1=O)C)O,0.002676962409168482
CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC,0.9999951124191284
OCCOCCO,0.24766090512275696
Cc1c(C)c2nccnc2c2c1n(C)c(n2)N,0.9982142448425293
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.14835546910762787
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.5935858488082886
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O,8.13032420410309e-06
C1O[C@H]1C=O,1.0
O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl,6.15475698850787e-07
Nc1ccc2c(c1)c1ccccc1cc2,0.9999443888664246
CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O,0.9333267211914062
Nc1nc(nc(n1)O)NC(C)(C)C,0.002276751445606351
COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.8749743700027466
O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1,0.012828956358134747
OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O,0.9803205728530884
Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2,0.001802464947104454
BrCCSCC(C(=O)OC)NC(=O)C,1.0
Cc1c[nH]c(=S)[nH]c1=O,0.0013504948001354933
CCCCCCCCCC(=O)O,1.4773158909520134e-06
CCNN=NCC,0.9999995231628418
O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O,0.971124529838562
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,0.005085650831460953
COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC,0.11297746002674103
ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C,0.9921625256538391
OC(=O)C(Cc1ccc(cc1)O)N,0.5747312307357788
n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2,0.9528763890266418
CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.6083471179008484
OC(=O)Cn1c(C)ncc1[N+](=O)[O-],0.9292744398117065
ClCc1ccc2c3c1ccc1c3c(cc2)ccc1,0.9463248252868652
[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC,0.9994460344314575
COCCOC(=O)C=C,0.0010580767411738634
OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N,0.996784508228302
CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C,0.9992313385009766
CCC(=O)C(=O)CC,0.010801336728036404
Oc1cc(Cl)c(c(c1)Cl)Cl,7.219360895760474e-07
O=C1C=C(O)c2c(C1=O)cccc2,0.9965699911117554
C/C=C/C=C/C(=O)O.[K+],0.08887415379285812
COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2,0.9506961703300476
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C,0.28816550970077515
O=NN(Cc1cccc(c1)C)C,0.9794410467147827
COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1,0.8996678590774536
C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C,0.0003411890647839755
CCCCN(CCCC(=O)O)N=O,0.9999953508377075
Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1,0.9898444414138794
O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2,0.9895942807197571
CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C,0.2629993259906769
OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O,0.0006932063843123615
Cc1ccc2c(c1C)cccc2,0.006288520991802216
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.0001087212804122828
O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3,0.9843744039535522
c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1,0.9999276995658875
CN(C(=O)Nc1ccc(cc1)Cl)C,0.49461930990219116
COC(=O)CCCC(=O)OC,3.597254544729367e-05
ONc1ncnc2c1nc[nH]2,0.9997451901435852
Nc1nc(C)c2c(c1C)[nH]c1c2cccc1,0.9939836263656616
Nc1ccc(cc1)CCc1ccc(cc1)N,0.9678258895874023
O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C,0.9943063855171204
O=C(C1(C)OC1)NCc1ccccc1,0.9990308880805969
CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O,0.26879170536994934
ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl,1.0
Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2,0.3060401976108551
CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC,0.902381420135498
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.0006024593021720648
CC(=O)Nc1cccc2c1ncc(c2)F,0.5156437754631042
BrCC(Br)(Br)Br,0.0012676523765549064
NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F,0.04137905314564705
Clc1cc(Cl)c2c(c1)c(N)sn2,0.9998559951782227
COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O,0.0031151503790169954
c1cnc2c(c1)c1CCC3C(c1cc2)O3,0.552925705909729
ICC[C@@H]1OC[C@H](O1)CO,0.8001971244812012
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.27645453810691833
O=C1OC(=O)c2c1cc(cc2)C(=O)O,0.050206203013658524
OCCOc1ccccc1,0.04570087045431137
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-],0.9999997019767761
O=C(C(C)C)Nc1snc2c1ccc(c2)Cl,0.00039213552372530103
Oc1cccc(c1)N(C)C,0.9306294322013855
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl,0.9995485544204712
CC12OOC2(C)Oc2c1ccc1c2nccc1,0.7199631929397583
CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2,0.06905652582645416
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.012932687997817993
CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2,0.002273641526699066
O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-],0.9999723434448242
Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,4.2369094444438815e-05
CC(=O)OCc1ccccc1[N+](=O)[O-],0.7766438126564026
COC(=O)Nc1nc2c([nH]1)ccc(c2)O,0.889633297920227
CN/N=N/C,0.9999998211860657
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C,0.0015613147988915443
Oc1ccccc1Cl,6.4591717091389e-05
CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O,0.7308797240257263
[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1,1.0
COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C,0.4154540002346039
CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,0.9991146326065063
Fc1c[nH]c(=O)[nH]c1=O,0.40738147497177124
OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1,0.9874715805053711
[O-][n+]1c2ccccc2nc2c1cccc2,0.6424907445907593
CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC,0.14676685631275177
Fc1ccc2c(c1F)nccc2,0.9017540812492371
[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1,0.9963226318359375
Nc1cccc2c1cccn2,0.7333439588546753
O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1,0.1859322041273117
OC(=O)CCCCCCCCC(=O)O,0.025755804032087326
CCN(C#N)N=O,0.8038011789321899
CCCCCCCC(=O)CCc1ccc(c(c1)OC)O,0.28365057706832886
OC(=O)CC(=O)O,1.496199820394395e-05
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.4158034324645996
CCCCCCCCCCCCOS(=O)(=O)O,3.5575212677940726e-06
O=NN1CCSC1C(C(C(C(O)C)O)O)O,0.5238736271858215
CC(c1ccccc1)CN=N#N,1.0
CCNc1nc(NCC)nc(n1)Cl,0.0007085347315296531
[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl,0.748366117477417
Nc1ccc2-c3c(Cc2c1)cccc3,0.9999954104423523
CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1,0.989667534828186
Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,0.031105060130357742
OC1OC(=O)C(=C1C)Cl,0.9999700784683228
CCCCCO,1.0292557135471725e-06
O=C1C(=O)C2(C(C1CC2)(C)C)C,0.00039113181992433965
COc1cc(CNC(=O)[C@H](Br)C)ccc1O,0.9999955296516418
Nc1ccc2c(c1)oc(=O)cc2C,0.17369061708450317
OC(=O)c1cccc(c1C)[N+](=O)[O-],0.9290558099746704
COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,0.005337056238204241
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1,0.7946063876152039
Cc1cc(C)nc(n1)Nc1ccccc1,0.0005843528779223561
OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO,0.1901501715183258
Clc1ccc2c(c1)cc1c(c2)cccc1,0.8351534605026245
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C,0.000656516756862402
CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl,0.9653732180595398
C[C@H](CN(C[C@H](O)C)N=O)O,0.9999909400939941
N[C@H](C(=O)O)CSCc1ccccc1,0.00799394678324461
COC(C(Cl)Cl)(F)F,0.23404450714588165
CCCO,4.94934170092165e-07
[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-],0.9999988675117493
O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2,0.0002721891214605421
O=C=Nc1ccc(cc1)N=C=O,0.32938918471336365
Nc1sc2c(n1)c(Cl)ccc2,0.6620152592658997
NCCS,0.7971159219741821
C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-],0.8142924308776855
OCc1ccc(cc1)OC(=O)C,0.026947801932692528
BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3,0.999721348285675
ClCCN(c1ccc(cc1)OCC(=O)O)CCCl,0.9999867677688599
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C,0.9577175378799438
Nc1ccc2c(c1)nc1c(c2)cccc1,0.9960521459579468
O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2,0.9626182317733765
OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2,0.9653509855270386
OC(=O)c1ncc(cc1Cl)C(F)(F)F,6.186140581121435e-06
Oc1cccc2c1cccc2,0.7714764475822449
CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C,0.8390752077102661
O=NN(c1ccccn1)C,0.6462991833686829
C/C=C\C=C,0.8163026571273804
[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1,0.999956488609314
Cc1nc(N)nc(n1)N,0.00518144853413105
O=NN(C(=O)N)CCCC(=O)O,0.9999993443489075
Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-],0.9999675750732422
O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-],1.0
OC(=O)c1ccc(cc1)C,1.1521451597218402e-06
Oc1ccc2c(c1N=Nc1ccccc1)cccc2,0.9398663640022278
OCC(C(CO)O)O,0.02135670930147171
Oc1cccc2c1nccc2,0.9409245252609253
OC(=O)CCCc1c[nH]c2c1cccc2,0.0002906310255639255
OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1,8.885731222108006e-05
CCC(=O)OCc1ccccc1[N+](=O)[O-],0.49593448638916016
COc1nsc2c1cc(N)cc2,0.9989333152770996
O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl,0.08852556347846985
CCCCN(C(=O)N)N=O,0.9999998807907104
O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C,0.9385924339294434
OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-],0.9377884864807129
O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C,0.002948927227407694
Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C,0.8139492869377136
CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C,3.229671347071417e-05
[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,0.11581683158874512
C=CC(=C)CCC=C(C)C,2.7287687771604396e-05
BrC(C(Br)Br)Br,0.9843641519546509
OC(=O)C(c1cccc(c1)Oc1ccccc1)O,0.505423903465271
OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O,0.9615530967712402
Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2,0.9523738622665405
Nc1cccc2c1nccc2,0.9682366251945496
CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C,0.8708311915397644
Fc1ccc2c(c1)sc(n2)C(=O)C,0.7445341348648071
CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2,0.4448145031929016
OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1,0.9894275665283203
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C,0.004789893515408039
COc1cc(OC)[nH]c(=O)n1,0.0014057699590921402
CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C,0.002253097016364336
OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O,0.1921527087688446
OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO,0.5896705389022827
N[C@@H]1CC[C@H](CC1)N,1.4743376596015878e-05
CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C,0.9947578310966492
CC(=O)OCc1ccccc1,0.4185730814933777
O=c1c2cc3ccccc3c3c2c2c1cccc2cc3,0.998272716999054
Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O,0.00046148375258781016
O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1,1.0
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-],0.9610552787780762
COCCN(c1c(C)cccc1C)C(=O)C(=O)O,0.0006041979067958891
CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1,0.919093132019043
CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C,0.018831709399819374
Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,0.792515218257904
O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-],0.9252251386642456
O=C(N(C)C)Nc1ccc(c(c1)Cl)C,0.5587897300720215
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O,0.007095432840287685
Cc1cccc2c1cc1ccccc1c2,0.9840372800827026
Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl,0.009199954569339752
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.81025230884552
CCCCOC(=O)COc1ccc(cc1Cl)Cl,0.06652925908565521
O=C/C=C(/CCC=C(C)C)\C,0.0004291579534765333
Cn1c(N)nc2c1cc1ncccc1n2,0.2048734724521637
CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F,0.0008686332148499787
CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,0.0011967107420787215
CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N,0.001123296795412898
O=Cc1ccccc1,0.009705963544547558
BrCc1ccccc1,0.35056185722351074
C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1,0.04972952604293823
Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C,0.9925634264945984
C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C,0.9889619946479797
COc1ccc(c(c1)O)C(=O)c1ccccc1O,0.5981162786483765
CNCCCN1c2ccccc2CCc2c1cccc2,0.010565055534243584
Sc1nc2c(s1)cccc2,5.101955684949644e-05
c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2,0.9999998211860657
c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2,0.9999933242797852
Cc1cc(ccc1N)c1ccccc1C,0.999860405921936
[O-][N+](=O)c1cc(ccc1Cl)C(=O)O,0.793073832988739
ClCc1ccccc1[N+](=O)[O-],0.2035100758075714
Oc1cc2c(c3c1cccc3)ccc1c2cccc1,0.8021426200866699
CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-],0.30467864871025085
C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C,0.0006351986667141318
CCCC(=O)C,1.5035584510769695e-07
C=C[C@H]1CCC=CC1,4.775748948304681e-06
Nc1nc(N)nc(n1)N,0.0034892770927399397
OC(=O)c1ccc(c(c1)N)C,0.0961424708366394
Clc1ccc(cc1)C(=O)Cl,0.9995214343070984
OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C,0.9283229112625122
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1,0.442862331867218
C[n+]1c2ccccc2cc2c1cccc2N,0.9983970522880554
OC(=O)Cc1ccc(cc1)NC(=O)C,0.009343795478343964
Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],0.9936584234237671
CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C,0.0005543989245779812
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12584400177001953
O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C,0.9875600934028625
COCC12OOC2(C)c2c(O1)cccc2,0.9950858354568481
N#Cc1c(Cl)cccc1Cl,9.502257307758555e-05
c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1,0.7488557696342468
CCOC(=O)C=C,0.004309588111937046
CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2,0.028303632512688637
c1cc(OCC2CO2)c2c(c1)cns2,0.9999902844429016
O=C1C[C@H]2C([C@]1(C)CC2)(C)C,2.0906090867356397e-06
ClCCN(c1ccc(cc1)C)CCCl,0.9877788424491882
O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC,0.9985784292221069
OCCCCl,0.9999631643295288
N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O,0.7510228753089905
[O-][N+](=O)NC(=N)N(N=O)CCC,1.0
O=CCC(CCC=C(C)C)C,0.00039819156518206
ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3,0.9616100192070007
c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3,0.9999924898147583
COc1ccc(cc1C(C)(C)C)O,0.0005796136101707816
COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4,0.9992653727531433
Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N,0.9995247721672058
C1CC[C@@]2(CO1)CO2,0.9999973177909851
CCC(CC(CC(Cl)C)Cl)Cl,0.6894476413726807
ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl,0.07271170616149902
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,0.9999977350234985
CC(C(=O)N(Cc1ccccc1)C)Br,0.9999856948852539
CN(N=Nc1ccccc1)C,0.9998397827148438
OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O,0.7129302620887756
O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2,0.9989670515060425
[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],0.9999998807907104
N[C@@H](C(=O)O)Cc1ccc(cc1)F,0.19998811185359955
CC(O)C,1.6811751265777275e-05
Cc1cccc2c1nc1c(c2)ccc2c1cccc2,0.9096194505691528
O=NN1CCN(CC1)N=O,1.0
N#CC(c1cccc(c1)Oc1ccccc1)O,0.45857948064804077
CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl,0.0010143688414245844
ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC,0.996601402759552
CCOc1cc(C=O)ccc1O,0.03786314278841019
[O-][N+](=O)c1ccccc1C(=O)N,0.8289651870727539
O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1,6.4417313296871725e-06
c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1,0.9994606971740723
CCCCCC(=O)OCC=C,0.007577169686555862
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.014845144934952259
Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3,0.9999557733535767
O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1,0.008681386709213257
COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl,0.9949418902397156
O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl,0.9768301248550415
CCOC(=O)CC(O)C,0.12692348659038544
OC(=O)/C=C/c1ccc(c(c1)O)O,0.20025095343589783
CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6270099877147004e-05
CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC,0.12646779417991638
CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.01027962751686573
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC,0.007281854748725891
CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl,0.999923586845398
C/C=C/c1cc(OC)ccc1OC,0.4387443959712982
CCOC(=O)N(N=O)CC,0.9999974966049194
Brc1ccc(cc1)C(=O)C1OC1c1ccccc1,0.001044767675921321
C=CCc1ccc(cc1)O,0.2483142614364624
ClCCN(C(=O)NC1CCC(CC1)C)N=O,0.9999985694885254
OC(=O)C1CSSC(C(=O)N1)(C)C,1.5370376615919668e-07
OCC(Cl)Cl,0.801142692565918
Clc1ccc2c(c1)nc([nH]2)N,0.6021087169647217
Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N,0.9997966885566711
ClCc1cccc(c1)[N+](=O)[O-],0.36850738525390625
CC(c1cccc(c1O)C(C)(C)C)(C)C,0.0011951562482863665
CCCC(=O)OCc1ccccc1[N+](=O)[O-],0.19672422111034393
COP(=O)(SC)OC,0.43783751130104065
O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-],0.823353111743927
CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,0.5905090570449829
C/C=C/C,5.821968807140365e-05
Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1,0.729284405708313
Nc1ccc(cc1)F,0.9988501667976379
O1C2C1c1cscc1-c1c2csc1,0.999090313911438
COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC,0.5781451463699341
OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,7.465822818630841e-06
COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F,0.12854629755020142
CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC,0.9530526995658875
OC(=O)/C=C/c1ccccc1,5.928539394517429e-05
COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3,0.9432402849197388
CCCCN(CCCO)N=O,0.9999998807907104
Nc1sc2c(-c3cccnc3CC2(C)C)n1,0.3946239948272705
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,0.3134087324142456
OCCN(c1ccc(cc1)C)CCO,0.06576957553625107
O=C/C=C/c1ccc(cc1)[N+](=O)[O-],0.9999954104423523
CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C,0.2821206748485565
CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+],0.9509679675102234
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,3.254912735428661e-05
Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,1.5594163414789364e-05
[O-][N+](=O)c1cc(O)c(cc1Cl)N,0.9344536066055298
ONc1ccc(cc1)Cl,0.8303050994873047
CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O,0.002305608009919524
CC/C=C\C#N,0.008246135897934437
CC(=O)Nc1ccnc2c1cccc2,0.37603163719177246
Cl/C=C(/C(Cl)Cl)\Cl,0.9986191987991333
Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-],0.9962107539176941
COC1=C(OC)C(=O)C(=CC1=O)C,0.9074786901473999
N#C/C=C\C#N,0.00014504572027362883
COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4,0.7051252722740173
OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-],0.6379101872444153
O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1,0.9996424913406372
ONc1cccc(c1C)C,0.9993451833724976
OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO,0.5896705389022827
CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC,0.02970615029335022
CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,1.7361637674184749e-06
CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C,0.8470270037651062
c1ccc(cc1)NN=Nc1ccccc1,0.9999256134033203
[O-][N+](=O)c1ccccc1Nc1ccccc1,0.23888008296489716
CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C,0.7234734892845154
O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1,0.43217387795448303
Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3,0.9993740320205688
CCCCN(CC(C1=CC(=N#N)C(=O)C=C1)O)N=O,1.0
C1CCCCNC1,1.8381466588834883e-06
OCC=C,0.7203978300094604
OOC(N=NC)(C)C,0.9999847412109375
O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl,0.0002121264551533386
CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C,0.9983493089675903
[N-]=[N+]=NC[C@@H](CO)O,1.0
N#Cc1ccc(cc1)C1(C)OC1,0.9997571706771851
Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl,0.008872474543750286
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1,0.0060186805203557014
OCc1ccccc1,0.0009154540603049099
Oc1ccc(cc1)Nc1ccc2c(c1)cccc2,0.6044465899467468
CCc1cccc2c1nccc2,0.07673119008541107
COC(=O)c1ccccc1CS(=O)(=O)N,0.03302297368645668
CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.0019204284762963653
NNC(=O)CNC(=O)C=N#N,1.0
ClC[C@@H](CBr)Cl,0.9980201721191406
CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C,0.9731841087341309
Cc1c(C)cccc1C,0.003804422216489911
n1ccc(cc1)c1ccncc1,0.5571538805961609
COc1cc(OC)c2c(c1)OC1C2C=CO1,0.9984396696090698
O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2,0.9996172189712524
OCCN(CC(=O)O)N=O,0.9999992251396179
CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3,0.992773711681366
COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1,9.58457967499271e-05
OC(COc1cccc2c1cccc2)CNC(=O)C,0.7070450186729431
ClCCC(=O)N(c1snc2c1cccc2)C,0.34331339597702026
OCC(CO)(CO)CO,1.4399600331671536e-05
COc1cc(ccc1O)CC1CO1,0.9999583959579468
OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O,0.6432510614395142
[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2,0.992890477180481
CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C,0.02040095254778862
Clc1cc(Cl)cc(c1)Cl,9.35259052425863e-08
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.41225165128707886
O=C1c2cccc3c2c2c4c1cccc4ccc2cc3,0.7415544986724854
Cc1cc(C)c(c(c1)C)C,0.09064967930316925
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+],0.004867172800004482
OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C,0.9920269250869751
O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O,0.9998029470443726
O=C1N(C)CCCN1C,0.5382118225097656
[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3,0.9999990463256836
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O,0.9999771118164062
O=C1c2ccccc2-c2c3c1cccc3ccc2,0.9055927395820618
COc1c2ccc(=O)oc2c(c2c1cco2)OC,0.7410517334938049
CC(c1ccccc1)C,8.729279215913266e-06
COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O,0.19667424261569977
O=CC[C@H](CCC=C(C)C)C,0.00039819156518206
CCCCN1C2C1c1ccccc1-c1c2cccc1,0.9997843503952026
Cc1cscc1,7.576023926958442e-05
O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3,0.8935410380363464
c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2,0.8950484991073608
OCc1cc2c([nH]1)c1ncccc1cc2,0.095858633518219
N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.12187427282333374
Nc1ncnc2c1ncn2Cc1ccccc1,0.5619118213653564
CCCCCCCCC(=O)OCC=C,4.3022188037866727e-05
OC(=O)CCN[N+](C)(C)C,0.0002946596359834075
ClCc1cnc(nc1Cl)Cl,0.944709300994873
CCCCCCCCCCCCCCCCCCCC,1.3456784472509753e-05
C=CCOc1ccccc1OC[C@@H](CNC(C)C)O,0.0004328122304286808
S=c1scc(s1)c1ccccc1,0.2758621871471405
NC(=O)C(c1cccc2c1OC(O2)(F)F)O,0.0026228614151477814
ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl,0.9844573736190796
C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C,0.524842381477356
Nc1n[nH]cn1,0.8252449035644531
[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-],0.9999815225601196
COC(=O)c1ccccc1NC,0.6174181699752808
OCC(=O)N(c1ccc(cc1)Cl)O,0.4477299153804779
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl,0.00011068310413975269
Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3,0.022019879892468452
CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C,0.0007885057711973786
ClCc1ccc(cc1)[N+](=O)[O-],0.798646092414856
c1ccc2c(n1)c1ccc3c(c1cc2)cccn3,0.9847928881645203
ClCCOCCCl,0.9999982118606567
Cc1ccc(cc1)C,0.0001047262703650631
COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1,0.9999094009399414
COC(=O)C(NC(=O)C)CSCC(Br)C,1.0
Cc1ccc2c(c1)cc1c(c2)cccc1,0.9934602975845337
Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],0.6793964505195618
CNc1ccc(cc1)N=Nc1ccc(cc1)NC,0.9609583616256714
ClC(=O)OCc1ccccc1,0.9839634895324707
[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1,0.9848426580429077
c1ccc2c(c1)c1ccc3c(c1cc2)nccc3,0.9996670484542847
Nc1cc2ccccc2c2c1cccc2,0.6720338463783264
[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2,0.6197016835212708
CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F,0.8650665283203125
Oc1nsc2c1cccc2,0.0009446617914363742
O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C,1.1820119425465236e-06
[O-][n+]1cccc2c1C1OC1C=C2,0.10995997488498688
N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1,0.954736053943634
Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-],0.9998763203620911
C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl,4.488851118367165e-05
Cn1sc(cc1=O)Cl.Cn1sccc1=O,0.9996124505996704
Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2,0.9996454119682312
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0007459341431967914
CN(C#N)N=O,0.9986885190010071
ONc1ccc(cc1)Sc1ccccc1,0.9991003274917603
c1ccc(cc1)Nc1cccc2c1cccc2,0.3226662576198578
N#CCCCCC#N,0.19017146527767181
ONc1cc2c([nH]1)cccc2,0.9490450620651245
Nc1ccc(c(c1)N)Cl,0.7476121187210083
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,0.8690111041069031
O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,0.05665310099720955
OC(=O)C[C@H](C(=O)O)O,8.014450827431574e-07
[O-][N+](=O)c1cccc2c1oc1c2cccc1,0.9998895525932312
ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl,0.9999903440475464
ClCCNc1ccc(cc1)CCCC(=O)O,0.9589349031448364
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,0.0003456446575000882
Nc1ccc(c(c1)C)N,0.9993757009506226
CC(=O)Nc1ccc2c(c1)cccn2,0.6155215501785278
O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],1.0
CCCCCN1C2C1c1ccccc1-c1c2cccc1,0.9990164041519165
ClCC(=O)c1ccccc1,0.9814890623092651
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1,0.014355848543345928
OC(=O)CCC(=O)O.[Na+].[Na+],2.6750756660476327e-05
OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O,0.1735667735338211
CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C,0.9963622093200684
CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC,0.07184458523988724
COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O,0.0018080465961247683
ClCCN(P(=O)(OCCC(=O)O)N)CCCl,0.9999998211860657
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,8.331393473781645e-06
NNC(=O)c1[nH]c2c(c1N)cccc2,0.22712120413780212
Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O,0.8231476545333862
ClC([C@H]1OC1)(Cl)Cl,0.9452878832817078
C=CCc1ccccc1OC[C@@H](CNC(C)C)O,0.0033292013686150312
CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C,0.36534202098846436
OC(=O)[C@H](Br)Cl,0.9999847412109375
OCc1ccc(cc1)NS(=O)(=O)N(C)C,0.37226587533950806
O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C,1.7257729268749245e-05
C=CCCC1CO1,0.9985252618789673
CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C,0.0012437942204996943
CCCCN(C[C@@H](CC)O)N=O,0.9999739527702332
CCc1cccc2c1[nH]c1c2CCOC1(C)CC,0.002132366644218564
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1,0.999998927116394
O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C,0.00018449631170369685
N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1,0.9486185312271118
[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2,0.9998651742935181
Cc1nccnc1C,2.3589392661449438e-09
c1ccc(nc1)c1ccccn1,0.36234116554260254
Cl[C@@H](c1ccccc1)C(=O)Cl,0.9999920725822449
Nc1sc2c(n1)C1CCCNC1CC2,0.18924692273139954
OC[C@@H](CBr)Br,0.999976634979248
CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C,0.9988744854927063
Nc1cccc2c1nc1CCCCc1c2,0.9916442632675171
Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl,0.8626068234443665
OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C,0.006716332398355007
CCCN(N=O)CCC,0.9999967813491821
Nc1c2ccccc2cc2c1cccc2,0.9702908396720886
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C,0.12890379130840302
CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,0.004179511684924364
Clc1ccnc2c1cccc2,0.9384858012199402
Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N,0.9913341403007507
OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl,0.0010143688414245844
Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C,0.9996856451034546
O=NN(CC(=O)O)CC(=O)O,0.4327155649662018
NC(=O)/N=N/C(=O)N,0.9997254610061646
Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C,0.9980122447013855
Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl,1.2754210729326587e-05
O1C2C1C1N=NC2C2C1O2,0.9999998807907104
Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-],0.9996681213378906
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C,0.02638602815568447
OC(=O)c1cc2ccccc2cc1O,0.42666101455688477
[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-],0.061104465276002884
CCOc1ccc2c(c1)sc(n2)N,0.43152838945388794
Cc1cc(nc(n1)O)C1CC1,0.00020871046581305563
CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1,1.5224269191094209e-05
Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4,0.9987878799438477
O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.0
O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1,0.7572301030158997
Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1,0.9656945466995239
[O-][N+](=O)c1ccc2c3c1cccc3CC2,0.9993602633476257
OC1c2ccccc2-c2c(C1O)c1ccccc1cc2,0.3609904944896698
CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1,0.0005056633381173015
O=NN(C(=O)c1ccccc1)C,0.9907315969467163
ClC1c2cc3ccccc3c3c2c2c1cccc2cc3,0.997663676738739
O=C1CCc2c1ccc1c2c(C)cc2c1cccc2,0.9829202890396118
Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1,0.2265639305114746
[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N,0.9998688697814941
COc1cc(N=Nc2ccccc2)ccc1N,0.9981109499931335
Nc1cc(nn1C)C1CC1,0.05580396577715874
CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C,0.12183979898691177
CN(CCOC(c1ccccc1)c1ccccc1)C,0.000994064612314105
Cc1ccc2c(c1)cccn2,0.600050151348114
[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2,0.9729354977607727
Cc1cc(cc(c1)C)[N+](=O)[O-],0.8597713708877563
O[C@@H]1OC(=O)C=C1CCl,0.6087044477462769
C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3,0.0004259317647665739
Nc1ccc(cc1)c1ccc(cc1)Cl,0.9995311498641968
OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],0.9500929117202759
CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1,0.73017817735672
COC(=O)C(=C)Cl,0.22701701521873474
C/C(=C/COC(=O)C)/CCC=C(C)C,5.494981451192871e-05
CNS(=O)(=O)c1ccc(cc1)N,0.2424612045288086
Clc1c(Cl)ccc(c1Cl)Cl,0.0001535661576781422
Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N,0.9071291089057922
Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3,0.9997779726982117
COc1cccc2c1C(=O)c1c(C2=O)cccc1,0.6682417988777161
C=CC(=O)OCCOC(=O)C=C,0.0017211685189977288
Clc1ccc(c(c1)Cl)C(=O)O,0.07130464166402817
ClC(=O)Cc1ccccc1,0.9999850392341614
BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C,0.9886801838874817
C/C=C/Cl,0.9991901516914368
CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC,0.00035961176035925746
CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C,0.33234453201293945
[O-][N+](=O)c1ccccc1C(=O)O,0.7468281984329224
O=Cc1ccc(o1)[N+](=O)[O-],1.0
COc1ccc(cc1)O,0.5278251767158508
CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,0.11418716609477997
COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+],0.006618885789066553
CCCCCCCCCCCC(=O)O,6.162094905448612e-06
COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1,0.7924168705940247
CCN([N+](=O)[O-])CCO[N+](=O)[O-],1.0
Cc1nc2c(nc1C)ccc1c2nc(n1C)N,0.9996005892753601
Cc1ccc(c(c1)O)C,0.009637435898184776
OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N,0.9999998211860657
OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3,0.8935410380363464
C[C@@H]1CN(N=O)[C@H](CN1N=O)C,0.9998847246170044
Cc1ccc2c(c1)c(C)c1c(c2)cccc1,0.9982144236564636
ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N,0.8599357604980469
c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1,0.999382495880127
COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br,0.7944724559783936
NC[C@H](N)C,0.3888995945453644
C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C,4.645721855922602e-05
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,8.480125188725651e-07
ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,0.999997615814209
O=C(c1ccccc1NS(=O)(=O)O)N(C)C,0.0029455621261149645
Nc1cccc2c1nc1ccccc1n2,0.7315888404846191
[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3,0.9328125715255737
N#Cc1cccc(c1)C,0.30091896653175354
OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O,0.9955304861068726
O=C(C1OC1)NCc1ccccc1,1.0
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl,0.005956447217613459
CCC(C1NC(=O)C(=C1O)C(=O)C)C,0.009168198332190514
C[Si](O[Si](C)(C)C)(C)C,0.0001237820542883128
CC(Cc1ccc(cc1)C(C(=O)O)C)C,0.0005603998433798552
ClCCNCCCNc1c2ccccc2nc2c1cccc2OC,0.9999841451644897
ClCCOC(=O)C=C,0.42176884412765503
Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C,2.9441336664604023e-05
ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl,0.9999407529830933
Nn1c2ccncc2c2c1cccc2,0.9999910593032837
[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-],0.9996376037597656
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC,0.770919919013977
CCO[Si](OCC)(OCC)C,0.0016073985025286674
Oc1cccc2c1OC(C2)(C)C,4.4950276787858456e-05