smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H](CNC(=O)[C@H]1CN(C)C(=O)N1)NC(=O)c1cncnc1 | 1,451,061,760 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1] |
O=C(NC[C@@H]1CCCNC1)[C@H]1C=CCC1 | 1,932,660,081 | [O][=C][Branch1][O][N][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C@H1][C][=C][C][C][Ring1][Branch1] |
Cc1cc(Br)c(F)c(C(=O)[C@H]2CCCN2C2CNC2)c1 | 2,287,410,551 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][N][C][Ring1][Ring2][=C][Ring2][Ring1][Ring1] |
COc1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C(=O)c4cccn4C)C3)C2)cc(Cl)n1 | 1,784,614,415 | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2][=C][C][Branch1][C][Cl][=N][Ring2][Ring1][=N] |
CC(C)[C@@H](CNC(=O)C1CC=CC1)NC(=O)c1ncoc1C(C)(C)C | 1,746,791,572 | [C][C][Branch1][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
OC[C@H](CN[C@H]1CCNCC12CC2)C1CCC1 | 2,013,256,725 | [O][C][C@H1][Branch1][#C][C][N][C@H1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CCOC(=O)[C@H](C(=O)NCC(C)(C)N1CCC[C@@H](CC)C1)C(C)C | 1,293,349,213 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C@@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C] |
C[C@@H]1OCC[C@H]1C[C@H](N)c1cccn(C)c1=O | 2,008,487,738 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
C[C@]12CNC[C@@H]1CN(C(=O)c1cc(Cl)cc(Br)c1)C2 | 703,561,236 | [C][C@][C][N][C][C@@H1][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring2][Ring1][C] |
CCc1c(C(=O)NCB(O)O)cnn1C(CC)CC | 585,062,534 | [C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=N][N][Ring1][N][C][Branch1][Ring1][C][C][C][C] |
CS(=O)(=O)c1cccc(NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c1 | 1,124,579,326 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] |
C[C@H](NC[C@H]1C[C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C)c1cc(F)ccc1O | 2,333,244,523 | [C][C@H1][Branch2][Ring1][O][N][C][C@H1][C][C@@H1][C@H1][Ring1][Ring2][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] |
CCC1(C(=O)N(C)C[C@H](C)NCCCF)CC1 | 1,676,418,017 | [C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][C][F][C][C][Ring1][#C] |
CC(C)O[C@@H]1CCN(Cc2c(Cl)cccc2SC(C)C)C1 | 1,474,596,834 | [C][C][Branch1][C][C][O][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][C][Branch1][C][C][C][C][Ring1][P] |
C[C@H]1CC[C@@](CN)(N2CCN(C(=O)OC(C)(C)C)CC3(CC3)C2)C1 | 2,018,903,842 | [C][C@H1][C][C][C@@][Branch1][Ring1][C][N][Branch2][Ring1][#C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][S][C][Ring2][Ring1][#Branch1] |
CC[C@@H](OC1CCCC1)C(=O)N[C@@]1(C)CCN(C(=O)C2=CCCC2)C1 | 1,432,596,842 | [C][C][C@@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CC[C@H](C)[C@@](C)(O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)Cc1cccc(F)c1 | 1,291,380,987 | [C][C][C@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCCCN[C@H](C)[C@@H]1CCN(C(=O)c2cnc3cnccc3c2)C1 | 1,724,539,747 | [C][C][C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][P] |
C#CCNC1(CNC(=O)C[C@@H]2CCOC[C@H]2OCC)CCCC1 | 1,753,666,593 | [C][#C][C][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][O][C][C][C][C][C][C][Ring2][Ring1][Ring1] |
Cc1cc(C(=O)N2CCC[C@H]([C@@H](C)O)C2)cnn1 | 526,053,694 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][=Branch2][=C][N][=N][Ring1][P] |
COCC1(C(=O)N(C)[C@@H](C)CNCC[C@H]2CCc3ccccc32)CC1 | 1,732,431,807 | [C][O][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] |
CC(C)(C)Cc1nnc(N2CCC[C@H]2[C@@H]2CCCO2)n1CC1(O)CCS(=O)(=O)CC1 | 1,750,470,660 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#C][C][C][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][=Branch2] |
COc1ccc([C@@H](NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 | 480,687,352 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] |
CCOC(OCC)[C@@](C)(N)C(=O)OC(C)(C)C | 1,951,800,408 | [C][C][O][C][Branch1][Ring2][O][C][C][C@@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cccc(C(=O)N(C)[C@]2(CN)CCOC2)c1 | 1,964,446,756 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][O][C][Ring1][#Branch1][=C][Ring1][P] |
NS(=O)(=O)C[C@H]1CCCCN1C(=O)N1CCC[C@H](O)C1 | 1,914,048,362 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
CCC1(Cn2cc(C(=O)NCCOc3c(Cl)cc(Cl)cc3Cl)nn2)COC1 | 1,465,735,922 | [C][C][C][Branch2][Ring2][Ring2][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][N][=N][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=Branch2] |
CCC(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1CN=c1cc[nH]cc1C#N | 1,103,825,334 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N] |
CC(C)(O)CN(Cc1ccccc1)Cc1cc(F)ccc1C(F)F | 2,300,649,366 | [C][C][Branch1][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][F] |
C=CC(=O)N[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)c3sc(N)nc3C)CC2)CC1 | 1,837,893,849 | [C][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
Cc1ccnc([C@H](O)[C@@H]2[C@@H]3CCOC[C@H]32)c1 | 1,976,212,205 | [C][C][=C][C][=N][C][Branch1][S][C@H1][Branch1][C][O][C@@H1][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][=C][Ring1][#C] |
CC(C)C[C@@H](C)OC[C@H](O)CNCc1cncc(Br)c1 | 703,021,406 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][N][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cnc2nccnc2c1 | 541,838,936 | [C][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][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CC[C@H](C(=O)N[C@H](C)CCCNC(=O)C(C)=C1CCCC1)N(C)C | 1,718,424,061 | [C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C] |
COCCCN1CCC[C@@H](CNC(=O)[C@@H]2C[C@H]2c2cccc(C)c2)C1 | 1,714,044,229 | [C][O][C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] |
COCC1(C)CCN(C[C@H]2NCC[C@@H]2C)CC1 | 2,014,084,116 | [C][O][C][C][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring1][=C] |
C[C@H]1C[C@@H](C(=O)Nc2cccc(B(O)O)c2)CCO1 | 584,914,372 | [C][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
COc1ccnc([C@](C)(N)Cc2cccs2)n1 | 1,996,288,523 | [C][O][C][=C][C][=N][C][Branch1][S][C@][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#C] |
C#Cc1ccccc1CC(=O)NCC[C@H](C)NC(=O)[C@H]1C[C@@H]1C | 1,077,677,583 | [C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C] |
CCO/C=C/C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CC34CN(C(=O)OC(C)(C)C)C4)C2)C1 | 1,783,451,657 | [C][C][O][/C][=C][/C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][Branch2][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
NC[C@@H](CF)NC1C[C@@H]2CC[C@H](C1)S2 | 2,241,313,657 | [N][C][C@@H1][Branch1][Ring1][C][F][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][S][Ring1][=Branch1] |
CCCCN(c1cnccc1C=O)C1COC1 | 2,020,597,891 | [C][C][C][C][N][Branch1][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=O][C][C][O][C][Ring1][Ring2] |
CN(Cc1ccccc1)C[C@@H](N)CN1CC[C@@]2(CCOC(C)(C)C2)C1 | 2,221,341,297 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][N][C][C][C@@][Branch1][=C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][N] |
Cc1ccnc(CN[C@H](C)[C@@H](C)NC(=O)c2nc(C(C)C)oc2C)n1 | 1,368,867,276 | [C][C][=C][C][=N][C][Branch2][Ring1][#C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=Ring1][Branch2][C][=N][Ring2][Ring1][Branch2] |
CC1(C)CN(C(=O)OC(C)(C)C)CCN([C@@H](CN)c2sncc2Br)C1 | 2,074,324,735 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][=C][C@@H1][Branch1][Ring1][C][N][C][S][N][=C][C][=Ring1][Branch1][Br][C][Ring2][Ring1][Branch2] |
CC(C)(C)[C@@H]1C[C@H]1C(=O)N(CCCNC(=O)c1ccc[nH]1)C1CC1 | 1,703,741,737 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
COC(=O)c1cc([C@@H](C)CO)c(F)cc1F | 260,337,954 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C@@H1][Branch1][C][C][C][O][=C][Branch1][C][F][C][=C][Ring1][O][F] |
COc1nccc(C)c1[C@H](O)C[C@H](N)C(F)F | 2,304,015,065 | [C][O][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][C@H1][Branch1][C][N][C][Branch1][C][F][F] |
C[C@@H]1C[C@@H]1[C@@H](OCCC(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C | 2,245,591,395 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1COC[C@H]1N(C)CCC(C)(C)C(N)=S | 688,220,667 | [C][C@H1][C][O][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=S] |
C=C(C)COCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCO[C@H](C#N)C1 | 1,705,732,034 | [C][=C][Branch1][C][C][C][O][C][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2] |
C[C@H](c1cc(F)ccc1F)N(C)c1nnc([C@@H]2CCOC2)n1CCC1(O)CCOCC1 | 1,761,332,180 | [C][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
Cc1cnc(CN2C[C@H]3CC[C@@H]3C2)nc1 | 1,957,774,887 | [C][C][=C][N][=C][Branch1][=N][C][N][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][N][=C][Ring1][=C] |
CN(C(=O)/C=C/C(C)(C)C)C1CN(C(=O)c2ncsc2C2CC2)C1 | 1,358,723,151 | [C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CCC[C@](N)(CO)CN(C)CC[C@@H]1C[C@@H]1CC | 2,215,339,667 | [C][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C][N][Branch1][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C] |
Cc1conc1C(=O)N1C[C@@H](NC(=O)/C=C/C(C)(C)C)C(C)(C)C1 | 1,734,912,760 | [C][C][=C][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
CC[C@H](CCN)CN(C)[C@@H]1CCOC[C@@H]1F | 1,987,214,900 | [C][C][C@H1][Branch1][Ring2][C][C][N][C][N][Branch1][C][C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][F] |
N[C@](COC1CCCC1)(CC1CCC1)C(=O)O | 2,302,248,276 | [N][C@][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Branch1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@H](N[C@H](C)Cc1cnn(C)c1)C1(O)CCC1 | 2,063,371,515 | [C][C@H1][Branch1][P][N][C@H1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
CC1(C)CCCCCN1C(=O)[C@H]1CC12CNC2 | 2,298,883,140 | [C][C][Branch1][C][C][C][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][N][C][Ring1][Ring2] |
CC1CCN([C@H](C)CNC(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]([C@@H]3CCCO3)C2)CC1 | 1,142,552,816 | [C][C][C][C][N][Branch2][Ring2][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=C] |
Nc1ccc(OCC23CC(CO2)C3)c(F)c1 | 716,088,877 | [N][C][=C][C][=C][Branch1][#C][O][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C] |
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(-n2cnnc2)cc1)[C@H]1CCCS1(=O)=O | 1,795,933,912 | [O][=C][Branch2][Ring2][Branch1][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
Cc1cc(C)nc(C2CN(C(=O)c3noc4c3CCCCC4)C2)n1 | 913,608,559 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][S][=N][Ring2][Ring1][#Branch1] |
C#CCCOc1ccc(CN[C@@H](C(=O)O)[C@H]2CCOC2)cc1 | 1,353,911,532 | [C][#C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][P] |
CO[C@@H]1CC[C@H]([C@H](NN)[C@@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | 2,016,411,043 | [C][O][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][N][N][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][#C] |
NCCOC1CCN(C[C@H]2CCC2(F)F)CC1 | 2,298,998,935 | [N][C][C][O][C][C][C][N][Branch1][N][C][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][Ring1][=N] |
CCNC(=O)COc1cn(CCCOCC)c(CNc2ccc(Cl)c(C)c2)cc1=O | 1,870,970,191 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][N][Branch1][#Branch1][C][C][C][O][C][C][C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][Ring2][Ring1][=Branch1][=O] |
Cc1cc(N2CC[C@@H](F)C2)cc(C[C@H](C)N)n1 | 2,250,767,299 | [C][C][=C][C][Branch1][O][N][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][=C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=N][Ring1][S] |
Oc1nnc(S)n1[C@H]1CCOC2(CCC2)C1 | 1,991,816,229 | [O][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
Cc1nc(CCNC(=O)N[C@@H]2[C@@H]3Cc4cc(F)ccc4[C@@H]32)cs1 | 663,556,338 | [C][C][=N][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C@@H1][C@@H1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][#Branch2][Ring1][O][=C][S][Ring2][Ring1][=Branch1] |
C#CCN1CCO[C@@](C)(CNC(=O)c2ccc3c(c2)nnn3C)C1 | 1,108,027,388 | [C][#C][C][N][C][C][O][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
COc1ccc([C@@H](N)[C@H]2CCC(C)(C)C2)c(Br)c1Cl | 2,268,266,624 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][N][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S][Cl] |
C[C@@H]1[C@H](O)C[C@H]2CC[C@H]1N2C(=O)[C@]1(F)C[C@H]1C | 2,025,656,238 | [C][C@@H1][C@H1][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C@][Branch1][C][F][C][C@H1][Ring1][Ring2][C] |
CCc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc5n(n4)CCCC5)C3)C2)co1 | 1,838,135,997 | [C][C][C][=N][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][S][C][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][O][Ring2][Ring1][=C] |
C#CCCCCC(=O)N1C[C@H](O)[C@H](CNC(=O)c2ccncc2)C1 | 1,081,163,415 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] |
CC[C@@H]1CC[C@@H](C(=O)N[C@@H](C(C)=O)C2CC2)O1 | 1,875,678,805 | [C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1][O][Ring1][#C] |
C[C@@H](C(=O)N(C)CCN(C)C(=O)c1ccc(F)nc1)c1ccsc1 | 1,285,357,392 | [C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] |
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCC(=O)N1CCCCC1 | 58,479,416 | [C][S][C][C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](O)CCC[C@H](N)C(=O)OC(C)(C)C | 700,311,395 | [C][C@@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C(=O)N[C@@H]1CCCN(CC(=O)NCC(C)(C)C)[C@@H]1C)=C1CCC1 | 1,284,122,048 | [C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][#C][C][=C][C][C][C][Ring1][Ring2] |
C[C@@H]1CSC[C@H]1n1c(=N)[nH]c2cccnc21 | 397,867,336 | [C][C@@H1][C][S][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=N][NH1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@H](N)c1ccc(OC[C@@H]2CCN(C)C2)cn1 | 2,215,665,657 | [C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][=N][O][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][=N][Ring1][=C] |
CC(=O)C[C@H]1COCCN1C(=O)Cc1sccc1C(=O)N1CCOC[C@@H]1CC(C)=O | 499,028,530 | [C][C][=Branch1][C][=O][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=O] |
Cc1ccncc1[C@H](CN)N1C[C@@H]2C[C@H]1[C@@H]1C[C@@H]21 | 2,308,722,521 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][N][N][C][C@@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
CCn1cc(Cn2cc(CNC(C)C)cn2)cn1 | 54,719,727 | [C][C][N][C][=C][Branch2][Ring1][C][C][N][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][C][C][=N][Ring1][#Branch2][C][=N][Ring1][S] |
Cn1nnc2c(-c3cnc(C=O)s3)cccc21 | 692,585,977 | [C][N][N][=N][C][=C][Branch1][N][C][=C][N][=C][Branch1][Ring1][C][=O][S][Ring1][#Branch1][C][=C][C][=C][Ring1][=N][Ring1][S] |
CCCOc1cncc(NC(=O)[C@@H]2CCCN(C(=O)OCC)C2)c1 | 862,858,142 | [C][C][C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] |
CC1(C)CC(=O)C[C@H](N2C[C@@H]3C(CO)[C@H]3C2)C1 | 2,012,045,290 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][#C][N][C][C@@H1][C][Branch1][Ring1][C][O][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][S] |
COC[C@H]1CCCN1[C@H](C)C(=O)NC(C)C | 1,990,773,298 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] |
CC(C)[C@@H]1C[C@@H](NC(=O)c2cccc(C(=O)NC3CC3)c2)CCO1 | 527,369,727 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][C][O][Ring2][Ring1][Branch1] |
C#CCn1cc(CNS(=O)(=O)c2cccc(C(=O)N(C)C)c2)cn1 | 882,347,488 | [C][#C][C][N][C][=C][Branch2][Ring1][=N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1] |
Cc1cc(C)n(C[C@@H](N)c2ccnc(C)n2)n1 | 2,012,376,781 | [C][C][C][=C][Branch1][C][C][N][Branch1][P][C][C@@H1][Branch1][C][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][N][=Ring1][S] |
C[C@@H](CN(C)C(=O)C[C@@H]1C=CCCC1)NCc1nc(C(F)F)no1 | 1,485,889,365 | [C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2] |
C[C@@]1(C#N)CCCN(C(=O)c2ccc(NS(C)(=O)=O)nc2)C1 | 599,751,423 | [C][C@@][Branch1][Ring1][C][#N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring1][O][C][Ring2][Ring1][Branch1] |
COc1cccc(F)c1N1C[C@@H](N)C2(CC2)C1 | 2,302,772,195 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CC[C@@H](CNC(=O)c1ccc(F)cc1)NCc1coc(C2CC2)n1 | 1,400,790,722 | [C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
C[C@@H]1C[C@H](c2noc(C3(S(=O)(=O)c4ccccc4)CC3)n2)CCO1 | 680,784,643 | [C][C@@H1][C][C@H1][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][#Branch1][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring1][P][C][C][O][Ring2][Ring1][#Branch1] |
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H]2COC3(CCOCC3)O2)cc1 | 777,023,627 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=N] |
C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N(C)Cc1cn(C)nc1C(F)(F)F | 1,722,702,165 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |