smiles stringlengths 3 189 | selfies stringlengths 7 623 | target int64 0 1 |
|---|---|---|
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | 1 |
CN(C)CCC(c1ccccc1)C1CCCCC1 | [C][N][Branch1][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | 1 |
O=C1N(C(O)C(Cl)(Cl)Cl)CNC1(c1ccccc1)c1ccccc1 | [O][=C][N][Branch1][=N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][N][C][Ring1][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
O=C1NCNC1(c1ccccc1)c1ccccc1 | [O][=C][N][C][N][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CC1Oc2ccccc2CC1N(C)C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][N][Branch1][C][C][C] | 1 |
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 | [C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][O] | 1 |
Cc1cccc(N2CCN(CCc3cc(C)[nH]n3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Ring2] | 1 |
Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][NH1][Ring2][Ring1][Ring2] | 1 |
Cc1csc2ccc3[nH]c4c(c3c12)CN(C)CC4 | [C][C][=C][S][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][C][Ring1][Branch1][=C][Ring1][N][Ring1][=Branch2][C][N][Branch1][C][C][C][C][Ring1][=Branch2] | 1 |
CCN1CCc2[nH]c3cc(F)c4scc(C)c4c3c2C1 | [C][C][N][C][C][C][NH1][C][=C][C][Branch1][C][F][=C][S][C][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][O][C][=Ring1][=C][C][Ring2][Ring1][C] | 1 |
OCCN1CCN(CCCC2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 | [O][C][C][N][C][C][N][Branch2][Ring2][=Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N] | 1 |
OCCCN1CCN(CCCC2c3ccccc3Sc3ccc(Cl)cc32)CC1 | [O][C][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2] | 1 |
CCCCCCSc1nsnc1C1=CCCN(C)C1 | [C][C][C][C][C][C][S][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] | 1 |
CCCCCCOc1nsnc1C1=CCCN(C)C1 | [C][C][C][C][C][C][O][C][=N][S][N][=C][Ring1][Branch1][C][=C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] | 1 |
CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21 | [C][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | 1 |
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | [C][N][Branch1][C][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C] | 1 |
CCC(=O)N1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch1][S][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring2][Ring1][=C] | 1 |
CN1CCN(C(=O)OC2C3=C(SCCS3)C(=O)N2c2ccc3ccc(Cl)nc3n2)CC1 | [C][N][C][C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][#Branch1][S][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=N][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring2][Ring1][=C] | 1 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][#C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 1 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | [O][=C][Branch2][Ring2][C][C][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 1 |
C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | [C][=C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Branch1][C][C][C][Ring2][Ring1][Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | 1 |
C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)[C@@]1(O)C(=O)CO | [C][=C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O] | 1 |
NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21 | [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CN1Cc2c(N)cccc2C(c2ccccc2)C1 | [C][N][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | 1 |
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 1 |
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 1 |
N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | [N][#C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | 1 |
CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][Branch1] | 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 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch1][P][C][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1] | 1 |
CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | [C][C][=C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][#Branch1][C][C][N][Ring1][=N][C][C][Ring2][Ring1][Ring1][O][Ring1][=Branch2] | 1 |
COc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)CCC314 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][C][C][Branch1][Ring2][C][Ring1][#C][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][Ring1][S][Ring1][Branch2] | 1 |
COc1ccccc1OCC1CNC(=O)O1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1] | 1 |
Cc1cc(C)cc(OCC2CNC(=O)O2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][O][C][C][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Ring1][#C] | 1 |
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 1 |
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | 1 |
O=C1CCNc2ccc(Cl)cc2N1c1ccccc1 | [O][=C][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CCOC(=O)N1CCC(=O)N(c2ccccc2)c2cc(Cl)ccc21 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | 1 |
CNCCC=C1c2ccccc2C(C)(C)c2ccccc21 | [C][N][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21 | [C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | 1 |
C=C[C@@H]1CNCC[C@H]1CCCc1ccnc2ccc(OC)cc12 | [C][=C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | 1 |
C=CC1CNCCC1CCCc1ccnc2ccc(OC)cc12 | [C][=C][C][C][N][C][C][C][Ring1][=Branch1][C][C][C][C][=C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2] | 1 |
CSc1c(Cl)nc(NC(C)C)nc1N1CCN(C)CC1 | [C][S][C][=C][Branch1][C][Cl][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][N][=C][Ring1][O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | 1 |
CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1 | [C][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][S][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring1][S] | 1 |
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | [C][N][C][C][N][Branch2][Ring2][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C][C][C][Ring2][Ring1][N] | 1 |
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 | [O][=C][Branch1][S][C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][C] | 1 |
CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1 | [C][N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][#C] | 1 |
NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1 | [N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][#C] | 1 |
CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | 1 |
CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21 | [C][N][Branch1][C][C][C][C][N][Branch1][C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 1 |
Cc1cc2c(s1)=Nc1ccc(F)cc1NC=2N1CCN(C)CC1 | [C][C][=C][C][C][Branch1][Ring2][S][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Ring1][=N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | 1 |
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1 | [C][C][=C][C][C][Branch1][Ring2][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | 1 |
CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][=Branch2][C] | 1 |
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][N][=C][Branch1][C][C][O][C@@H1][Ring1][=Branch1][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][Ring2][Ring1][Branch2][C] | 1 |
CCCCN/C(=C1/C=C(Cl)C=CC1=O)c1ccccc1Cl | [C][C][C][C][N][/C][=Branch1][=N][=C][/C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 1 |
NC(=O)CCCN/C(=C1\C=C(F)C=CC1=O)c1ccc(Cl)cc1 | [N][C][=Branch1][C][=O][C][C][C][N][/C][=Branch1][=N][=C][\C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 1 |
CCC1(CC)C(=O)NC=C(C)C1=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Ring1][#Branch2][=O] | 1 |
CCC1(CC)C(=O)C=CNC1=O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][C][Ring1][=Branch2][=O] | 1 |
OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1 | [O][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2] | 1 |
OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1 | [O][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | 1 |
CCCCCCCCCC1(C)OCC(COC(N)=O)O1 | [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][O][Ring1][O] | 1 |
CC(C)C1(C(C)C)OCC(CO)O1 | [C][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][C][Branch1][Ring1][C][O][O][Ring1][#Branch2] | 1 |
Cc1ccc(Cc2ccccc2)c(N2CCNCC2)c1 | [C][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | 1 |
CN1CCN(c2ccccc2Cc2ccccc2)CC1 | [C][N][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | 1 |
COC12C=CC3(CC1C(C)(C)O)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5 | [C][O][C][C][=C][C][Branch1][=N][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@][Ring1][P][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@@H1][Ring2][Ring1][N][O][Ring1][N] | 1 |
CCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC)ccc5c4C12CCN(CC1CC1)C3C5 | [C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][=C][C][Ring1][=Branch1][Branch1][Ring1][O][C][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][Ring1][O][Ring1][P][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch2][C][Ring1][N] | 1 |
CN(C)C1CCc2[nH]c3ccccc3c2C1 | [C][N][Branch1][C][C][C][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][Ring1][=N] | 1 |
CN(C)C1CCc2[nH]c3c(F)cc(F)cc3c2C1 | [C][N][Branch1][C][C][C][C][C][C][NH1][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring1][#C] | 1 |
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | 1 |
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | 1 |
NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S][C][C][Ring2][Ring1][#C] | 1 |
NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][=C] | 1 |
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1C3CC(C#N)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C@H1][C][C][C][Branch1][Ring1][C][#N][=C][C][=C][Branch1][Branch1][O][C][C][Cl][C][C][C][Ring1][#Branch2][Branch1][C][C][C@@][Ring1][P][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][#Branch1][... | 1 |
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CC(C=O)=C4C=C(OCCCl)CCC4(C)[C@@]3(F)C(O)CC12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C][C][C][C][Branch1][Ring1][C][=O][=C][C][=C][Branch1][Branch1][O][C][C][Cl][C][C][C][Ring1][#Branch2][Branch1][C][C][C@@][Ring1][P][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][#Branch1][Rin... | 1 |
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 1 |
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1 | [C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 1 |
CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | 1 |
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | 1 |
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2 | [C][C][=N][N][=C][N][Ring1][Branch1][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][C] | 1 |
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | [C][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 1 |
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cc(Br)cc3c2OCC3)C1 | [C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][Branch1][P][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] | 1 |
CC(=O)O.CN1CCc2cc(Cl)c(O)cc2[C@@H](c2cccc3c2OCC3)C1 | [C][C][=Branch1][C][=O][O].[C][N][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | 1 |
COC[C@H]1CN(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)C(=O)O1 | [C][O][C][C@H1][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][C][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | 1 |
Cc1cccc(N2CC(CO)OC2=O)c1 | [C][C][=C][C][=C][C][Branch1][=N][N][C][C][Branch1][Ring1][C][O][O][C][Ring1][#Branch1][=O][=C][Ring1][=C] | 1 |
CC(C)CCOC(CN1CCCC1)c1ccccc1 | [C][C][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CCCC(Cc1ccccc1)N1CCCC1 | [C][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | 1 |
CC(Cc1ccccc1)NC(C#N)c1ccccc1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CC(Cc1ccccc1)N(C)Cc1ccccc1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 1 |
CCN(CC)c1ccc(NC(=O)c2ccccc2N)c(C)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][Ring1][P] | 1 |
CNC[C@@H]1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1 | [C][N][C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | 1 |
COCC1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1 | [C][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][S][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | 1 |
CC12CC(=O)[C@H]3C(CC[C@H]4C[C@H](O)CCC43C)[C@@H]1CCC2C(=O)CO | [C][C][C][C][=Branch1][C][=O][C@H1][C][Branch1][P][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][O] | 1 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C | [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][P][C] | 1 |
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1 | [C][C][=Branch1][C][=O][O][C][C][=C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][C][Ring1][=N][=C][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][=O][C@][Ring1][S][C][O][Ring1][Ring1] | 1 |
CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 | [C][C][=Branch1][C][=O][O][C][C][=C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][C][Ring1][=N][=C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@][Ring1][N][C][O][Ring1][Ring1] | 1 |
CC(=O)OCC/C(SC(C)=O)=C(/C)N(C=O)Cc1cnc(C)nc1N | [C][C][=Branch1][C][=O][O][C][C][/C][Branch1][#Branch1][S][C][Branch1][C][C][=O][=C][Branch1][C][/C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | 1 |
CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N | [C][C][O][C][=Branch1][C][=O][O][C][C][/C][Branch1][=Branch2][S][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][\C][N][Branch1][Ring1][C][=O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | 1 |
CC(=O)NCCCN1CCN(c2cc(Cl)ccc2Cl)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] | 1 |
NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | [N][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S] | 1 |
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