smiles
stringlengths 2
342
| selfies
stringlengths 6
1.27k
| target
int64 0
1
|
|---|---|---|
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring2][P][C][=Branch2][Ring2][Branch1][=C][C][=C][C][=Branch2][Ring1][=Branch2][=N+1][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | 0 |
CCCC(=O)OCc1ccccc1 | [C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | [C][C][Branch1][C][C][N+1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 0 |
O=C(O)C1C2CCC(O2)C1C(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O] | 0 |
CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | [C][C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][O][C][C][O] | 0 |
O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1 | [O][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2] | 0 |
C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 | [C][C@H1][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][Branch1][C][C][=C][Branch2][=Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Branch1][#Branch2] | 0 |
C=CCCCCCCCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 0 |
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | 0 |
O=CN(CCO)CCO | [O][=C][N][Branch1][Ring2][C][C][O][C][C][O] | 0 |
CC(CNC1CCCCC1)OC(=O)c1ccccc1 | [C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCC(=O)Nc1ccc(Cl)c(Cl)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0 |
BrCC1CO1 | [Br][C][C][C][O][Ring1][Ring1] | 0 |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O] | 0 |
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13 | [C][C][Branch1][C][C][O][C@H1][C][C][=Branch1][C][=O][O][C][C@][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][O][C@][Ring1][Ring1][Ring1][=C][C@][Ring2][Ring1][C][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][Branch2] | 0 |
C[N+](C)(C)CCCCCC[N+](C)(C)C | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 0 |
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][C][Ring1][=N][=C][Ring1][P] | 0 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl] | 1 |
CCOC(=O)CC | [C][C][O][C][=Branch1][C][=O][C][C] | 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]3C[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][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][Ring2] | 0 |
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | 0 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] | 0 |
Clc1ccc2cc3ccccc3cc2c1 | [Cl][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C] | 1 |
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 | [O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | 0 |
CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | 0 |
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][N][C][=C][Ring2][Ring1][C] | 0 |
CCCCC(CC)COCCO | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][O] | 0 |
CC(C)OC(=O)c1ccccc1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
C=C(C)C1CC=C(C)C(=O)C1 | [C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] | 0 |
C=CC(C)(O)CCC=C(C)CCC=C(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 0 |
CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1 | [C][C][C][=Branch1][C][=O][O][C@@H1][C][=C][C][C][C][C][Branch2][Ring1][=Branch1][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1] | 0 |
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C | [C][C][C@@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1][C@H1][O][C@][Branch1][Ring1][C][C][Branch2][Ring1][Ring1][C@H1][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch2][C][C@@H1][Ring1][P][C] | 1 |
NC1=NCC2c3ccccc3Cc3ccccc3N12 | [N][C][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][Ring1][#C] | 0 |
NC(=O)Oc1ccc(Cc2ccccc2)cc1 | [N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | 0 |
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1 | [C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] | 1 |
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 | [C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=N][O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring2][C][Ring1][#Branch1] | 0 |
CN/C(=N/[N+](=O)[O-])NCC1CCOC1 | [C][N][/C][=Branch1][#Branch1][=N][/N+1][=Branch1][C][=O][O-1][N][C][C][C][C][O][C][Ring1][Branch1] | 0 |
Clc1ccccc1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C] | 0 |
CCOC(=O)C=Cc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
COc1ccccc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | 0 |
COc1ccc2nc(N)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 0 |
CC(=O)CC(C)=O | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 0 |
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][Ring2][Ring1][=C][Branch1][C][C][C] | 0 |
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N | [C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][N] | 0 |
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | 0 |
CC(Cc1ccccc1)NCCCCl | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Cl] | 0 |
CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][P][Ring1][#Branch1] | 0 |
CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring1][S] | 0 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | [C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 0 |
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 0 |
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C] | 0 |
Nc1nc[nH]n1 | [N][C][N][=C][NH1][N][=Ring1][Branch1] | 0 |
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C] | 1 |
Cn1cc[nH]c1=S | [C][N][C][=C][NH1][C][Ring1][Branch1][=S] | 0 |
CCCCCCCCc1ccc(O)cc1 | [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 0 |
IC(I)I | [I][C][Branch1][C][I][I] | 0 |
Cc1cccc([N+](=O)[O-])c1C(=O)O | [C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O] | 0 |
CCC1(C2=NCCN2)Cc2ccccc2O1 | [C][C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=C] | 1 |
BrCC(Br)(Br)Br | [Br][C][C][Branch1][C][Br][Branch1][C][Br][Br] | 1 |
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 | [C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | 0 |
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | [C][N][/C][=Branch1][#Branch1][=C][\N+1][=Branch1][C][=O][O-1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2] | 0 |
O=S(=O)([O-])O.[Na+] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][O].[Na+1] | 0 |
CC1=CCC(C(C)(C)O)CC1 | [C][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] | 0 |
CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)[O-] | [C][N][C][=C][C][=Branch1][C][=O][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=O][C][=C][Ring1][N][C][C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 0 |
CCCCCCOC(=O)CCCCC(=O)OCCCCCC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C] | 0 |
CC(C)=CCC/C(C)=C/CO | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O] | 0 |
COc1ccccc1NC(=O)c1cc2ccccc2cc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | 0 |
CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][O][C] | 0 |
CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | [C][N][C@@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][C@@H1][O][C@@H1][Ring1][Ring1][Ring2][Ring1][Ring2] | 0 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | [C][C][N][=C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][C][C][C][Ring2][Ring1][O] | 0 |
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][I][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#C][I] | 0 |
CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 | [C][C][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N-1][Ring1][Branch1][C][=C][Ring1][P] | 0 |
ClC(Cl)C(Cl)Cl | [Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl] | 0 |
CCCNCCC | [C][C][C][N][C][C][C] | 0 |
NCCOCCN | [N][C][C][O][C][C][N] | 0 |
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1 | [C][C][=Branch1][C][=O][O][C][C][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][/N][=N][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Ring1] | 0 |
COc1ccc(C)cc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 0 |
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | [C][C][C][C@@H1][O][C@@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@][Ring1][P][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][N] | 0 |
CCN1CCc2nc(N)oc2CC1 | [C][C][N][C][C][C][N][=C][Branch1][C][N][O][C][=Ring1][=Branch1][C][C][Ring1][O] | 0 |
CC(C)NC[C@@H](O)COc1cccc2ccccc12 | [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 0 |
CCc1ccccc1O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 0 |
Cc1nc2ccccc2n1Cc1ccc(Cl)cc1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0 |
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | 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 | [C][O][C@@][C@H1][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][C][N][C][Ring1][=Branch2][=O][N][Ring2][Ring1][C][C][C@@H1][N][C@@H1][Ring1][Ring1][Ring2][Ring1][=Branch1] | 1 |
C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 0 |
CCCCCCCCCCCCn1cc[n+](C)c1 | [C][C][C][C][C][C][C][C][C][C][C][C][N][C][=C][N+1][Branch1][C][C][=C][Ring1][=Branch1] | 0 |
C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 | [C][#C][C][O][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 0 |
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 | [O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][=Branch2] | 0 |
O=C(O)Cc1ccc(OCCNC[C@H](O)c2ccccc2)cc1 | [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | 0 |
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][O][C][=Branch1][C][=O][C][=C] | 0 |
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O | [C][O][C][=C][C][=C][Branch2][=Branch1][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][=Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][=N][O][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2][O] | 0 |
O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl | [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | 0 |
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][=N][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 0 |
CCCCCCCCn1sccc1=O | [C][C][C][C][C][C][C][C][N][S][C][=C][C][Ring1][Branch1][=O] | 1 |
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 0 |
COC(=O)/C=C\C(=O)OC | [C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C] | 0 |
COc1ccccc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 0 |
NC1CCN(c2cccc(Cl)n2)CC1 | [N][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C][Ring1][=N] | 0 |