smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)[O-] | [C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1].[C][C@H1][Branch1][#C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O-1] | 0 |
CCCCOC(=O)/C=C\C(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][C][C] | 0 |
O=C(Oc1ccccc1)Oc1ccccc1 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 0 |
CCNC(=S)NCC | [C][C][N][C][=Branch1][C][=S][N][C][C] | 0 |
CC(C)(C)C(=O)NCCCC(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O] | 0 |
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | [C][C][C][C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=O] | 0 |
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 | [C][C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2] | 0 |
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br | [C][C][=C][Branch2][Ring2][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring2][Ring1][=N][Br] | 0 |
O=C=Nc1cccc(C(F)(F)F)c1 | [O][=C][=N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 0 |
NCCOS(=O)(=O)O | [N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O] | 0 |
CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Cl] | 0 |
SC1CCCCC1 | [S][C][C][C][C][C][C][Ring1][=Branch1] | 0 |
Cc1cccc(N)c1 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | 0 |
BrC(Br)Br | [Br][C][Branch1][C][Br][Br] | 0 |
C=CC1CC2C=CC1C2 | [C][=C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | 0 |
CC(C)CCCC(C)CC=O | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=O] | 0 |
O=C1CCCC1 | [O][=C][C][C][C][C][Ring1][Branch1] | 0 |
O=P(O)(OCc1ccccc1)OCc1ccccc1 | [O][=P][Branch1][C][O][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCOC(=O)c1ccc(O)cc1 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
O=P1(N(CCCl)CCCl)NC(OO)CCO1 | [O][=P][Branch1][#Branch2][N][Branch1][Ring2][C][C][Cl][C][C][Cl][N][C][Branch1][Ring1][O][O][C][C][O][Ring1][#C] | 0 |
CCCCCc1ccc(Cl)cc1 | [C][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P] | 0 |
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@@H](C(=O)O)C(C)C | [C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][P][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 0 |
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C | [C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 1 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2] | 0 |
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N | [C][C][C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][S][N] | 0 |
CN(C)CCC=C1c2ccccc2CCc2ccccc21 | [C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 0 |
CC12CCC(CC1)C(C)(C)O2 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2] | 0 |
CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2][O] | 0 |
CN(CCO)CCO | [C][N][Branch1][Ring2][C][C][O][C][C][O] | 0 |
CCCCCCC1CCOC1=O | [C][C][C][C][C][C][C][C][C][O][C][Ring1][Branch1][=O] | 0 |
Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][P][=Branch1][C][=O][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=N] | 0 |
CCOC(=O)c1ccccc1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 0 |
Cc1occc(=O)c1OC(=O)C(C)C | [C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C] | 0 |
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C | [C][C][C@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Ring2][Ring1][C][C] | 0 |
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 | [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=C] | 0 |
CCCCCCC1(C)CCC(=O)O1 | [C][C][C][C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O][Ring1][#Branch1] | 0 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C] | 0 |
Cl/C=C\Cl | [Cl][/C][=C][\Cl] | 0 |
O=C(O)COc1ccccc1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC#Cc1cc(C)nc(Nc2ccccc2)n1 | [C][C][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C] | 0 |
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | 1 |
CC1OC(=O)C(C)OC1=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][Ring1][Branch2][=O] | 0 |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | [C][N][Branch1][C][C][C@@H1][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1] | 0 |
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | [C][N][Branch1][C][C][C][C][C][=C][NH1][C][=C][C][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C] | 0 |
Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N] | 0 |
COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1 | [C][O][C][=C][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=N][N-1][Ring1][Branch1][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | 0 |
C=CC/C=C/C | [C][=C][C][/C][=C][/C] | 0 |
O=Cc1ccccc1Cl | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 0 |
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | [C][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I] | 0 |
CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O | [C][C][Branch1][C][O][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][S][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][O][N][C][Ring2][=Branch1][Ring1][=O] | 0 |
O=S(=O)(O)CCCN1CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 0 |
N#CCCSCCC#N | [N][#C][C][C][S][C][C][C][#N] | 0 |
CCC(C)C(=O)OCCc1ccccc1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Nc1ccc(-c2ccc(N)c(N)c2)cc1N | [N][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][=C][N] | 0 |
Cc1ccc(C)c(C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | 0 |
Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C | [C][C][=C][C][Branch1][Ring1][O][I][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][Ring1][O][I][C][=C][Ring1][O][C] | 0 |
CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | [C][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Ring2][Ring1][C][C][C][C][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][N][=Ring1][O] | 0 |
O=C1Nc2cc(Cl)ccc2Oc2ccccc21 | [O][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 0 |
c1ccc2cc3ccccc3cc2c1 | [C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C] | 0 |
COc1cc(NC(C)CCCN)c2ncccc2c1 | [C][O][C][=C][C][Branch1][#Branch2][N][C][Branch1][C][C][C][C][C][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][P] | 0 |
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O | [C][O][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch1][N][C][C][Ring1][Ring1][C][Ring1][=C][=O] | 1 |
CC(=O)CCc1ccc(O)cc1 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
C/C=C/C(=O)Oc1c(CCCCCC(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] | [C][/C][=C][/C][=Branch1][C][=O][O][C][=C][Branch1][O][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][P][N+1][=Branch1][C][=O][O-1] | 0 |
Nc1cccc(N)n1 | [N][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1] | 0 |
c1ccccc1 | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | [C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][O][=C][Ring2][Ring1][Branch2][I] | 0 |
COc1ccc(C(=O)N2CCCC2=O)cc1 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=C] | 0 |
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)C(CC(C)C)NC=O | [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=O] | 0 |
CCCCCCCCCCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 0 |
CCOC(OCC)OCC | [C][C][O][C][Branch1][Ring2][O][C][C][O][C][C] | 0 |
NC[C@H](O)c1ccc(O)c(O)c1 | [N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
Cc1ccc(C)c(O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12 | [O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2] | 0 |
Cn1sccc1=O | [C][N][S][C][=C][C][Ring1][Branch1][=O] | 0 |
O=S(=O)([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1 | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][=C][/N][=N][/C][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring1][#C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 0 |
O=C(O)CC(C(=O)O)S(=O)(=O)O | [O][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][O] | 0 |
COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | 0 |
CCOC(=O)CP(=O)(OCC)OCC | [C][C][O][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] | 0 |
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O] | 0 |
CC(=O)/C=C/C1=C(C)CCCC1(C)C | [C][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C] | 0 |
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C | [C][C][Branch2][Ring2][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][N][Branch1][C][C][C] | 0 |
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | [C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1].[C][C][Branch1][C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][O][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O-1] | 0 |
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1].[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | 0 |
Oc1c(Cl)ccc(Cl)c1Cl | [O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 0 |
Fc1ccccc1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
Nc1nc2ccc([N+](=O)[O-])cc2s1 | [N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][Ring1][N] | 0 |
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring2][Ring2][C][C][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 0 |
OCCO | [O][C][C][O] | 0 |
CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | 0 |
CCCCCCCCCCCC(=O)N(C)CC(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | 0 |
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | [C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][=C][Ring1][#Branch1] | 0 |
O=[N+]([O-])C(Cl)(Cl)Cl | [O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 0 |
CCCCCCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl] | 0 |
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | [N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl] | 0 |
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P][O][C][O][Ring1][=Branch2] | 0 |