smiles
stringlengths 2
836
| selfies
stringlengths 4
2.93k
| target
int64 0
1
|
|---|---|---|
CC(OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)C(=O)N(C)Cc1ccccc1 | [C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Ring1][O][C][Ring1][#C][=O] | 1 |
Cc1ccc(C)c(S(=O)(=O)n2cnc3ccccc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | 0 |
COc1ccccc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring1][Ring1] | 1 |
Cc1occc1C(=O)Nc1cccnc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | 0 |
CC1Sc2ccc(C(=O)O)cc2NC1=O | [C][C][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][C][Ring1][=N][=O] | 0 |
CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)CC1 | [C][N][C][C][N][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][P][N][=Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N] | 0 |
CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C | [C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][C][Branch1][C][C][C] | 0 |
COc1cccc(N2CCN(C(=O)c3cc4c(=O)n(Cc5cccs5)ccc4nc3C)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=N][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=Ring1][=N][N][=C][Ring1][P][C][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][S] | 0 |
CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] | 0 |
CC(C)(C)C1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C#N)C1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][Branch2][Ring1][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring1][P][C][#N][C][Ring2][Ring1][#Branch1] | 0 |
Nn1c(Cc2ccccc2F)n[nH]c1=S | [N][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][NH1][C][Ring1][=N][=S] | 0 |
CCc1c(-c2ccc(Cl)cc2)ncn1Cc1cccc(-c2ccccc2)c1 | [C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] | 1 |
O=[N+]([O-])c1ccc2nc[nH]c2c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | 0 |
CCCc1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1nonc1N | [C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=N][N][Ring2][Ring1][=Branch1][C][=N][O][N][=C][Ring1][Branch1][N] | 0 |
COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2F)C(C)C)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2] | 0 |
CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(Br)cc3)ccc21 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | 0 |
COc1ccc(C2CC(=O)c3ccccc3O2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P] | 0 |
O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1 | [O][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1] | 0 |
O=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O | [O][=C][Branch1][#C][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O] | 0 |
FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1)C(F)(F)F | [F][C][Branch1][C][F][Branch1][C][F][C][Branch2][Ring2][Ring1][O][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] | 1 |
CCCCCc1nnc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)s1 | [C][C][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring2][Ring1][C] | 0 |
COc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | 0 |
O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1Cl)NC1CCCC1 | [O][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][Ring1][Branch1] | 0 |
O=C1C=CC=C/C1=C1\CC(C(=O)NCc2ccc3c(c2)OCO3)ON1 | [O][=C][C][=C][C][=C][/C][Ring1][=Branch1][=C][\C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][Ring2][Ring1][C] | 0 |
O=C(CCn1nc(-c2ccccc2)ccc1=O)NCCCN1CCCCCC1 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1] | 0 |
CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1 | [C][C][N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | 0 |
CC(C)(C)c1ccccc1NC(=S)NC1CCCCC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][C][C][C][C][C][Ring1][=Branch1] | 1 |
Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)Nc2cccc(F)c2)c(C)n1C | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][=Branch2][C] | 0 |
COc1ccc(C(C)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][Branch1][C][C][=N][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][C] | 0 |
COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=N][/O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][O][C] | 0 |
CC1CCN(CCOc2ccc(OCc3ccccc3)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] | 0 |
CC(NC(=O)Cc1cccs1)c1ccncc1 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | 0 |
C1COCCO1.Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2 | [C][C][O][C][C][O][Ring1][=Branch1].[C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][Ring2][Ring1][=Branch1] | 0 |
CCSC1OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C1NC(C)=S | [C][C][S][C][O][C][Branch1][P][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=S] | 0 |
COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCCCC2)ccc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][C] | 0 |
CC(=O)Nc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 0 |
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0 |
O=C(C1CCC1)N1CCC(c2nc3n(Cc4c(F)cccc4Cl)[nH]nc-3c(=O)n2)CC1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch2][Ring1][P][C][N][=C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][NH1][N][=C][Ring1][=C][C][=Branch1][C][=O][N][=Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2] | 0 |
O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3 | [O][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][S][=Ring1][#Branch1][C][C][C][S][Ring1][=Branch2] | 0 |
CC(C)c1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | 0 |
Cc1ccc2nccnc2c1 | [C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 1 |
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O | [C][C][O][C][=C][C][Branch2][Ring2][#C][C][C][=C][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][N][Branch1][=Branch1][C][C][C][O][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#C][O] | 0 |
CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C)C2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | 0 |
N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1 | [N][#C][C][=C][Branch1][C][N][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | 0 |
O=C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][P][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0 |
O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccccc1 | [O][=C][Branch2][Ring2][C][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C1C=CC(=C2NN=C(SCC(=O)Nc3ccc4c(c3)OCCO4)O2)C=C1 | [O][=C][C][=C][C][=Branch2][Ring2][Ring1][=C][N][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | 0 |
CCOc1ccc(C(C)(O)CN2CCOCC2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | 0 |
CCOC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | 0 |
CC1CCC(C(C)C)C(P(=O)(c2ccccc2)c2ccccc2)C1 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | 0 |
CC(C)Cn1c(=S)[nH]c2cc(Cl)ccc21 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=S][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | 0 |
OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCc3ccccc3CO2)O1 | [O][C][C][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][O][O][Ring2][Ring1][C] | 0 |
CCOC(=O)C12CC1/C(=N/O)c1ccccc1O2 | [C][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | 0 |
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | 0 |
Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n(N)c1=O | [C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Branch1][C][N][C][Ring2][Ring1][Ring2][=O] | 0 |
O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1 | [O][=C][Branch2][Branch1][#C][O][C@@H1][O][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C@H1][Ring2][Ring1][=C][O][C@@H1][Ring2][Ring1][=C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2] | 0 |
CC1(C)CC(=O)C(=CNCCC2=CCCCC2)C(=O)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][=N][=C][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | 0 |
Cc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c2cccnc12 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=Branch1][=Branch1][=C][Ring1][=N][Ring1][=Branch2][C][Ring1][P][=O][C][=C][C][=C][N][=C][Ring2][Ring1][N][Ring1][=Branch1] | 1 |
CC1CCCN(S(=O)(=O)c2ccc(NC(=O)CNC3CCCC3)cc2)C1 | [C][C][C][C][C][N][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][C][Ring2][Ring1][=Branch2] | 0 |
S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccn1 | [S][=C][NH1][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][/N][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1] | 0 |
Nc1[nH]c(SCC(=O)NC2CCCC2)nc(=O)c1-c1ccccc1 | [N][C][NH1][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC(C)N(C(=O)c1nn(C)c2c1CSc1ccccc1-2)C1CCCCC1 | [C][C][Branch1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | 1 |
Nc1cccc(O)c1 | [N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | 0 |
CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCOCC3)o2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | 1 |
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][C][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | 0 |
COc1cccc2cc(C(C)=O)c(=O)oc12 | [C][O][C][=C][C][=C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch2] | 0 |
CC1CCCCN1Cc1ccc(N(C)C)cc1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | 0 |
O=C(O)c1ccc(Cl)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] | 0 |
CC1CCCCC1NC1=NCCCS1 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=N][C][C][C][S][Ring1][=Branch1] | 0 |
Cc1ccnc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | 0 |
CCC1CCc2sc(C(=O)NCC3CCCO3)cc2C1 | [C][C][C][C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=Ring1][=C][C][Ring2][Ring1][C] | 1 |
COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C@@H1][C][C][C@H1][Ring1][P][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | 1 |
Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1] | 0 |
Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | 0 |
O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | 0 |
COc1ccc(CC(=O)N2CCCC(C)C2)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | 0 |
Cc1ccccc1/C=N/Nc1ncnc2nc[nH]c12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | 0 |
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1 | [C][C][N][C][C][N][Branch2][Branch1][S][C][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring2][=Branch2] | 1 |
CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2ccc3ccccc3c2)C1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | 0 |
O=C(Nc1nc2c(s1)CCCC2=O)c1cnccn1 | [O][=C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | 0 |
O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1CCCCC1CCO | [O][=C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][S][Ring1][Branch1][S][C][=Branch1][C][=S][N][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O] | 0 |
O=C(CSc1nc2ccccc2c(=O)n1CCCO)NCc1ccccc1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=c1c2ccccc2oc2ccc(Oc3ccccc3)cc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][=N] | 0 |
COc1ccc(C(CNC(=O)/C=C/c2c(Cl)nc3ccccn23)N(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][Cl][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch2] | 0 |
CC1(c2ccccc2)CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] | 0 |
CC1CCN(C(=O)CSc2n[nH]c(-c3ccc(F)cc3)n2)CC1 | [C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][C][Ring2][Ring1][=Branch1] | 0 |
N#CCC(=O)N/N=C/c1cn(Cc2ccccc2C#N)c2ccccc12 | [N][#C][C][C][=Branch1][C][=O][N][/N][=C][/C][=C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | 0 |
CCS(=O)(=O)Nc1cc(C(=O)N2CCCN(C=O)CC2)c2c(c1)nc(-c1ccccc1)n2C | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][P][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C] | 0 |
C1CCC(Nc2nnnn2C2CCCCC2)CC1 | [C][C][C][C][Branch1][P][N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | 0 |
C=CCN(Cc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | 0 |
COc1cc(C(=O)Nc2nnc(C)s2)c([N+](=O)[O-])cc1OC | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][C][O][C] | 0 |
COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][C][C][C@H1][Ring1][#C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | 0 |
CC(C)N(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1 | [C][C][Branch1][C][C][N][Branch2][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Cc1nnc(N2CCCC(C(=O)NCc3cccc(F)c3)C2)c2nn(-c3ccccc3)c(C)c12 | [C][C][=N][N][=C][Branch2][Ring1][=N][N][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][P][Ring1][N] | 1 |
CC(C)C/C(=N/O)c1cn(C)c2ccccc12 | [C][C][Branch1][C][C][C][/C][=Branch1][Ring1][=N][/O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0 |
CC1CN(S(=O)(=O)c2ccccc2)C(C)CN1S(=O)(=O)c1ccccc1 | [C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC1(C)Cc2cccc(OCC(=O)Nc3nccs3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][S][O][Ring2][Ring1][Ring2] | 0 |
COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][N][/C][=C][/C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][Ring2][Ring1][Branch1][O] | 0 |
CCN(CC)C(=O)CSc1nc(N)c(C(=O)Nc2ccc(OC)cc2)s1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][P] | 0 |