SMILES,Class,Online server predicted class,Our predicted class
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,1,1,1
CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,1,1,0
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1,1,0
c1ccc2sc(SN3CCOCC3)nc2c1,1,1,1
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,1,1,1
CC(C)NCC(O)COc1cccc2ccccc12,1,1,0
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,1,1,1
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,1,1,1
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,1,1,0
O=C(Nc1ccc2c(=O)cc(-c3nnn[nH]3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1,1,0,1
CNCCCC1c2ccccc2C=Cc2ccccc21,1,1,1
C/C=C(/C)C(=O)O[C@H]1C(C)=CC23C(=O)C(C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,1,1,0
CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,1,1,0
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1,1,1,1
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1,1,1
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,1,1,0
C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,1,1,1
Cc1ccsc1/C=C/C1=NCCCN1C,1,1,1
CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1,1,1,1
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,1,1,0
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,1,0,1
CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,1,0,0
C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,1,1,1
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,1,1,1
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,1,1,0
C=CCc1ccccc1OCC(O)CNC(C)C,1,1,0
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,1,1,1
CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1,0,1
CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,1,1,0
Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,1,1,1
CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,1,1,1
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,1,1,1
c1ccc2c(c1)Nc1ccccc1S2,1,1,1
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,1,1,1
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,1,1,1
OCc1cc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,1,1,1
CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,1,1,1
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,1,1,1
CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,1,0,0
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,1,1,1
CC(C)=C/C(C)=N\Nc1nncc2ccccc12,1,1,0
C/C=C/C1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C,1,1,1
CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,1,1,1
COc1cc(Br)c(C[N+]2(CCOCCC3CC[C@H]4C[C@@H]3C4(C)C)CCOCC2)cc1OC,1,1,1
CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C,1,1,1
CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,1,1,1
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,1,1,0
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1,0,1
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1,1,1
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O,1,1,1
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,1,0,1
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,1,1,1
Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41,1,1,1
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,1,0,0
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,1,1,0
CO[C@@H]1C[C@H](O[C@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@@H](N(C)C)[C@H]3OC(C)=O)[C@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@H](C)[C@H]1OC(C)=O,1,1,0
CC=CC(=O)N(CC)c1ccccc1C,1,1,1
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,1,0,1
Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,1,1,1
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,1,1,1
CCN(CC)C(=S)SSC(=S)N(CC)CC,1,1,0
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,1,1,1
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,1,1,0
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1,1,0,0
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,1,0,0
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,1,1,0
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,1,1,1
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,1,1,0
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1,1,1
CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1,1,0,0
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,1,1,1
COc1cc(OC)cc(OC)c1,0,1,1
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,0,1,0
CC(C)(CO)[C@@H](O)C(=O)NCCCO,0,0,0
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,0,0,0
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,1,1
C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,0,0,0
CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,0,1,1
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,0,1,1
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,1,0
COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O,0,0,0
COP(=O)(OC)OC=C(Cl)Cl,0,0,0
CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,0,1,1
CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1,0,1,1
C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,0,0,0
C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,0,0,0
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,0,0,0
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,0,1,1
C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C\C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O,0,0,0
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0,0,0
NCC1(CC(=O)O)CCCCC1,0,0,0
Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,0,1,0
CC(N/C(=N/C#N)Nc1ccncc1)C(C)(C)C,0,1,0
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0,1,1
OCC1OC(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(O)C(O)C1O,0,0,0
Clc1cccc(Cl)c1N=C1NCCN1,0,1,1
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0,0
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1,0,0,0
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0,0,0
CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,0,1,1
COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21,0,0,0
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,0,0,0
Nc1nc2nc[nH]c2c(=S)[nH]1,0,0,0
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0,0,0
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,0,0,0
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0,1,0
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,0,0,0
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,0,1,0
Cc1c(I)c(=O)n(-c2ccccc2)n1C,0,1,1
CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,0,0,0
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0,1
CCCc1cc(=O)[nH]c(=S)[nH]1,0,0,0
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,0,0,1
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,0,1,1
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,0,0,0
CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,0,0,0
NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,0,1,1
O=P1(NCCCl)OCCCN1CCCl,0,1,1
CCCN[C@H]1CCc2nc(N)sc2C1,0,0,0
CCCCC(O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O,0,1,0
O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,0,0,0
CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0,1
CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,0,0,0
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,0,0,0
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,0,0,0
CCN(CC)c1cc(C)nc2ncnn12,0,0,1
Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(N=O)=C5\N=C(N)SN5)[C@H]4SC3)C2=O)C1,0,0,0
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,0,1,0
C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,0,1,0
CC[N+](C)(C)Cc1ccccc1Br,0,1,1
CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,0,1,0
O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,0,1
COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)OC5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,0,1,0
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC,0,0,0
Oc1cccc2cccnc12,0,1,0
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,0,1,0
COc1cc(/C=C\C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,0,1,0
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,0,0,0
N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2O)cc1,0,1,0
Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,0,1,0
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,0,1,0
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,0,0,0
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OC[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,0,1,1
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,0,1,1
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0,1,1
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,0,0,0
Oc1cccc(C2=C3C=CC(=N3)C(c3cccc(O)c3)=C3C=CC(=N3)C(c3cccc(O)c3)=C3CCC(=N3)C(c3cccc(O)c3)=C3C=CC2=N3)c1,0,1,0
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,0,0,0
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0,0,0
O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],0,1,0
COc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,0,0,0
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O,0,0,0
CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@]5(CNc6c5ccc5c6OC=CC(C)(C)O5)C[C@@]41CN2CC[C@@]3(C)O,0,1,0
CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0,0,0
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0,0,0
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,0,0,0
CC1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,0,1,1
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,0,0,0
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,0,0,0
C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,0,0,0
Cc1ncc([N+](=O)[O-])n1CC(C)O,0,0,0
COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,0,1,1
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C,0,0,0
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,0,0,1
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,0,1,0
CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,0,0,0
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0,1,1
Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,0,1,0
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0,0,0
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,0,1,0
Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,0,0,0
Oc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,0,0,0
CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C,0,0,0
NS(=O)(=O)Cc1noc2ccccc12,0,0,0
Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,0,0,1
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)C1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,0,1,0
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,0,0,0
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,0,0,0
O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,0,1,1
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,0,1,0
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,0,0,0
C1CCC(NC2CCCCC2)CC1,0,1,1
Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2,0,1,1
Cc1cccc([C@H](C)c2cnc[nH]2)c1C,0,1,1
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,0,0,0
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0,0,0
C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,0,0,0
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,0,1,0
CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0,1,0
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0,1,1
C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C,0,0,0
COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,0,1,1
CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,0,1,0
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,0,0,0
CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,0,0,0
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,0,1,1
COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C,0,0,0
CC(C)NC(C)Cc1ccc(I)cc1,0,1,1
CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,0,0,0
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,0,0,0
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0,0,0
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,0,0,0