smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H](CC(F)F)C(=O)N[C@H](CNC(=O)C1CC=CC1)C(C)C | 1,532,700,222 | [C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Branch1][C][C][C] |
Cn1nc(Br)nc1[C@H]1N[C@@H](C2CCCCC2)CCO1 | 2,353,811,666 | [C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@H1][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][N] |
C[C@@H]1[C@@H](CNC[C@@H]2OC[C@@H]3CCO[C@H]32)C1(F)F | 1,947,976,018 | [C][C@@H1][C@@H1][Branch1][S][C][N][C][C@@H1][O][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][=C][Branch1][C][F][F] |
CNC(=O)CCCC(=O)N[C@H]1CCN(c2cnc(C#N)cn2)[C@H](C)C1 | 1,112,470,403 | [C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][#C] |
Cc1cc(Br)c(Cl)cc1S(=O)(=O)N1CCN(C(=O)C(C)(C)C)CC1 | 1,474,815,670 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] |
C#CCN[C@@H]1C[C@H]2CC[C@H]1N(C(=O)CC(F)(F)C(F)F)C2 | 1,204,729,138 | [C][#C][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Ring1][#C] |
CC[C@@H]1CCOC[C@@H]1N1CC(F)(F)C[C@H]1CN | 2,253,340,113 | [C][C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][N] |
CCOC(=O)N1CCC[C@H](OC)[C@H]1C | 1,934,286,997 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][Branch2][C] |
CC[C@H]1NCC[C@@H]1NCCc1ccncc1 | 1,987,787,189 | [C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC=CCN[C@@H]1CCN([C@@H]2CCOC2)C1 | 1,961,822,682 | [C][C][=C][C][N][C@@H1][C][C][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
C[C@H](CNCC(=O)NC1CCCC1)NC(=O)[C@@H]1CCNC1=O | 1,497,875,593 | [C][C@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
C[C@@H](NC(=O)CC(F)(F)CNC(=O)OC(C)(C)C)c1ccc[nH]1 | 845,897,723 | [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][NH1][Ring1][Branch1] |
COc1ccc([C@]2(O)C[C@@H]3OCC[C@@H]32)cn1 | 1,936,836,258 | [C][O][C][=C][C][=C][Branch1][#C][C@][Branch1][C][O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][=N][Ring1][=C] |
C[C@H](CN(C)C(=O)c1nn(C)c2c1CCCC2)NCC1CC(C)(C)C1 | 1,403,597,012 | [C][C@H1][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
C[C@](N)(CN1CCSCC1)CC(F)(F)F | 1,962,470,868 | [C][C@][Branch1][C][N][Branch1][#Branch2][C][N][C][C][S][C][C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCO[C@@H]4C[C@@H]43)cc2)cc1 | 646,734,645 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] |
Cc1ccnc(CNC[C@@H]2COC[C@H]2N(C)C)c1 | 2,056,060,721 | [C][C][=C][C][=N][C][Branch1][S][C][N][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][Branch1][C][C][C][=C][Ring1][P] |
CC(C)(C)OC(=O)NC12CCC(C(=O)CC[C@]34CCC[C@@H]3C4)(CC1)C2 | 2,065,323,006 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][C][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][Branch1][Branch1][C][C][Ring1][S][C][Ring1][P] |
C[C@@H]1SCC[C@@H]1N1N[C@@H](CC2CC2)C1=O | 713,870,684 | [C][C@@H1][S][C][C][C@@H1][Ring1][Branch1][N][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O] |
O=C([C@@H]1CC=CCC1)N1C[C@@H]2C[C@H]2[C@H]1CO | 1,992,546,353 | [O][=C][Branch1][=Branch2][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Ring1][=Branch1][C][O] |
C[C@@H]1CNC[C@H]1CC(=O)OC[C@H]1CCCCO1 | 722,644,784 | [C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
c1csc(COC[C@H]2[C@H]3CN[C@H]2C3)c1 | 1,902,448,499 | [C][=C][S][C][Branch1][=C][C][O][C][C@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1][=C][Ring1][=C] |
C[C@@H]1NCCC[C@@H]1N(C)c1ccc(O)cc1 | 1,991,865,011 | [C][C@@H1][N][C][C][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](O)CC1CC(C(C)(C)C)C1 | 1,998,259,059 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CCC[C@H](NC(=O)OC(C)(C)C)[C@H](NCC)c1c[nH]c2ccccc12 | 406,265,058 | [C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
COCC(C)(C)CN1C(=O)[C@@H]2C[C@@H]2[C@H]2C[C@@H]21 | 1,982,000,064 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch2] |
C[C@H](CN)c1cncn1-c1ccc(CO)cc1 | 310,154,963 | [C][C@H1][Branch1][Ring1][C][N][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
C[C@H]1CN(C(=O)Cn2cc(NC(=O)N=c3cc[nH]cc3Br)cn2)C[C@@H](C)O1 | 507,237,937 | [C][C@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][Br][C][=N][Ring1][S][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
CCCCCn1cc(Cn2c([C@H](C)CC)nnc2N2CC[C@@]3(CCC(=O)N3)C2)c(C)n1 | 1,306,656,529 | [C][C][C][C][C][N][C][=C][Branch2][Ring2][Ring1][C][N][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][C@@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][#Branch2] |
Cc1cc(OC[C@@H]2C[C@H]3CNC[C@@H]32)c(N)c(C)n1 | 2,078,172,087 | [C][C][=C][C][Branch1][=C][O][C][C@@H1][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][P] |
CC[C@]1(C)COC2(CCC(N(C)C)CC2)N1 | 1,935,977,541 | [C][C][C@][Branch1][C][C][C][O][C][Branch1][#C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch2][N][Ring1][=C] |
C#CCN(CC#C)c1nnc([C@@H]2CCC(=O)N2)n1CCNc1nccc(C(F)(F)F)n1 | 1,286,407,705 | [C][#C][C][N][Branch1][Ring2][C][C][#C][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
CC(C)(C)[C@H](O)CN1CCC[C@H]2NCC[C@H]21 | 1,935,553,997 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][N][C][C][C][C@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2] |
CC1(C)C[C@H]1[C@H](O)c1csc(CCN)n1 | 1,931,187,548 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][S][C][Branch1][Ring2][C][C][N][=N][Ring1][Branch2] |
O=C(CCC1CCC1)NC[C@@H]1CC[C@@H](NC(=O)CCn2cccc2)C1 | 1,488,307,002 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring2][N][C][C@@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#C] |
CCOC(=O)[C@H]1NC(=O)N[C@@H]1CC(C)(C)C | 260,030,904 | [C][C][O][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@@H](c1cccc(Br)c1F)C1CN(C2CN(C(=O)OC(C)(C)C)C2)C1 | 2,269,082,106 | [C][N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][#C] |
C[C@]1(O)CCC[C@H]1NCC1(O)CCCC1 | 393,723,735 | [C][C@][Branch1][C][O][C][C][C][C@H1][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] |
O=C(CS(=O)(=O)Cc1nccn1C(F)F)N1Cc2ccccc2[C@@H](c2ccccc2)C1 | 447,123,667 | [O][=C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
CCCN(C(=O)C(=O)Nc1nn(C(C)C)cc1C#N)C1CC1 | 120,464,112 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][#N][C][C][C][Ring1][Ring1] |
Cc1cc(C)cc(OCc2nnc(N3CCO[C@H](C)C3)n2CCCOC2CCOCC2)c1 | 1,611,928,852 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=N][N][=C][Branch1][N][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#C] |
C/C(=C/C(=O)N1CCc2ccc(Cl)cc2C1)CN1CCOCC1 | 1,353,896,239 | [C][/C][=Branch2][Ring1][#Branch1][=C][/C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][C][N][C][C][O][C][C][Ring1][=Branch1] |
CNc1cncc(N[C@@H]2CCOC[C@@H]2C)n1 | 301,039,096 | [C][N][C][=C][N][=C][C][Branch1][O][N][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][Ring1][=C] |
N#CCCCNC(=O)NCCC(=O)N1CCN(c2ccccn2)CC1 | 345,320,960 | [N][#C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
C[C@H]1CN([C@@H]2CCC[C@H]2O)C[C@@H](C)N1C(=O)OCc1ccccc1 | 1,955,928,371 | [C][C@H1][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C@@H1][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)[C@H]1C[C@@H](O)CN1c1cccc(CN)c1 | 2,304,246,093 | [C][C][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][Branch2] |
CN(CCc1ccccn1)C(=O)CNC(=O)/C=C(\c1ccc(Cl)cc1)C(F)(F)F | 762,188,937 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=C][Branch1][N][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cnc(OCCC[C@@H](C)N)nc1C | 1,933,346,664 | [C][C][=C][N][=C][Branch1][#Branch2][O][C][C][C][C@@H1][Branch1][C][C][N][N][=C][Ring1][=N][C] |
O=C1CCC2=C(CCN(CC3=CCCOC3)C2)N1 | 826,785,020 | [O][=C][C][C][C][=C][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][Ring1][=N][N][Ring1][P] |
Cn1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@H]4C[C@H](NC(=O)OC(C)(C)C)C4)C3)C2)n1 | 1,785,510,875 | [C][N][C][=C][C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][Branch1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=N][Ring2][Ri... |
O[C@@H]1CCC[C@H]2CN(CCc3ccc(Br)cn3)CC[C@@H]12 | 2,233,733,790 | [O][C@@H1][C][C][C][C@H1][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C] |
COCCN(C(=O)Cc1cn2cc(F)ccc2n1)[C@H]1CC[C@@H](C)C1 | 867,762,758 | [C][O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C@H1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CC(C)N(CCCNC(=O)c1ccon1)C(=O)c1ccc(CF)cc1 | 1,529,917,121 | [C][C][Branch1][C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][F][C][=C][Ring1][Branch2] |
CN[C@H](C[C@]12CCOC[C@@H]1C2)[C@@]1(C)CCCO1 | 2,018,578,513 | [C][N][C@H1][Branch1][=N][C][C@][C][C][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1] |
O=C(Cn1cnnc1O)NC1(CNC(=O)c2ccc[nH]2)CC1 | 1,535,116,838 | [O][=C][Branch1][#Branch2][C][N][C][=N][N][=C][Ring1][Branch1][O][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][N] |
N[C@@H](C[C@@H]1C[C@]12CCOC2)[C@@H]1C[C@]12CCOC2 | 2,021,313,085 | [N][C@@H1][Branch1][=N][C][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CO[C@]1(CNC(=O)NCc2cn(C)c(=O)nc2O)CCOC1 | 1,478,381,131 | [C][O][C@][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O][C][C][O][C][Ring2][Ring1][Ring2] |
C[C@@H]1CNC[C@@H]1CN(C)[C@@H](C)[C@@H]1CCCOC1 | 2,002,933,369 | [C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CCO[C@@H](C)C(=O)N1C[C@H](NC(=O)CCCC(C)C)C(C)(C)C1 | 1,404,715,848 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
C1CCN2C[C@H](N[C@@H]3C[C@@H]4COC[C@H]43)C[C@H]2C1 | 1,941,260,710 | [C][C][C][N][C][C@H1][Branch1][=N][N][C@@H1][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][#Branch1][C][C@H1][Ring1][=N][C][Ring1][P] |
CCOc1ccc(CN(C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)C(C)C)cc1 | 1,683,825,898 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] |
CN1CC[C@H](CC(=O)NCCN2CCC(NCCO)CC2)C1 | 1,402,432,123 | [C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][Branch1][Branch1][N][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] |
Cc1cc(Cl)c2ccccc2c1NC(=O)C(=O)N1C[C@@H](O)C[C@@H]1C | 411,461,468 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C] |
COCCOc1ccc(C#N)cc1NC(=O)c1[nH]c(O)nc1C | 566,449,409 | [C][O][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C] |
CCO[C@@H](C1CC1)[C@@H](NC)c1ncns1 | 1,959,615,574 | [C][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][Ring1][N][C][C][=N][C][=N][S][Ring1][Branch1] |
CNCCc1ccc(N2C[C@H]3C[C@H]2[C@@H]2C[C@@H]32)nc1 | 2,083,148,586 | [C][N][C][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][N][=C][Ring1][=C] |
COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)N(C)c2c(C)noc2C)cc1 | 673,900,660 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][/C][=C][/C][C][C][=C][Ring1][Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][#C] |
CO[C@@]1(CN(C)c2cc(Cl)c(Br)cc2N)CCOC1 | 2,129,743,830 | [C][O][C@@][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N][C][C][O][C][Ring1][P] |
COCCNC[C@@H]1CCCN(C(=O)c2cccc(-n3cccc3)c2)C1 | 1,731,520,224 | [C][O][C][C][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][C][Ring2][Ring1][Ring1] |
CN(CC1COC1)CC1(c2ccc(N)cc2)CC1 | 2,257,579,145 | [C][N][Branch1][Branch2][C][C][C][O][C][Ring1][Ring2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] |
CC12CCC(C[C@@H](NN)C(F)F)(CC1)CO2 | 1,935,889,153 | [C][C][C][C][C][Branch1][N][C][C@@H1][Branch1][Ring1][N][N][C][Branch1][C][F][F][Branch1][Branch1][C][C][Ring1][=N][C][O][Ring1][#C] |
Cc1cn(C)c(N2C[C@H](C)C[C@@H](O)[C@H]2C)n1 | 2,211,248,777 | [C][C][=C][N][Branch1][C][C][C][Branch1][S][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][C][=N][Ring1][#C] |
Cc1nc([C@H](C)N(C)[C@H](C)CNC(=O)C2(C3CCC3)CCC2)no1 | 1,448,057,017 | [C][C][=N][C][Branch2][Ring1][P][C@H1][Branch1][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Branch2][=N][O][Ring2][Ring1][#Branch1] |
CCNC(=O)c1cccc(Cn2c([C@H]3CCCO3)nnc2N2CC(C)(C)OC(C)(C)C2)c1 | 1,615,934,341 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][O] |
CNC[C@@H]1CC[C@@H]1N1CCOCC12CCCC2 | 388,782,819 | [C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1] |
CN[C@](C)(COC[C@@H]1C[C@@H]1C1CCC1)C(=O)O | 2,022,577,833 | [C][N][C@][Branch1][C][C][Branch1][#C][C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
CCCN1CCCC[C@H]1Cn1c(Cc2cccnc2)nnc1N(CC)Cc1cnn(C)c1 | 1,766,124,894 | [C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][Ring1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC2(C[C@@H]2C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccncn2)C1 | 1,796,986,765 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][Ring2][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][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][=N][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
COCCOC[C@H](O)[C@@H](N)C[C@@H]1C=CCCC1 | 1,947,586,750 | [C][O][C][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1] |
O=C1CCC[C@@H](N2C3CCC2(CO)CC3)C1 | 723,023,347 | [O][=C][C][C][C][C@@H1][Branch1][S][N][C][C][C][C][Ring1][Branch1][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][Ring1][#C] |
CNC[C@@H]1CN([C@]23CCC[C@H]2C3)C[C@H]1C | 1,961,195,659 | [C][N][C][C@@H1][C][N][Branch1][O][C@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C@H1][Ring1][O][C] |
NC(=O)c1ccnc(NCCc2cccs2)c1 | 1,963,531,763 | [N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] |
CCc1n[nH]c(=NC[C@]2(CC)CCCO2)s1 | 1,937,444,220 | [C][C][C][=N][NH1][C][=Branch1][=C][=N][C][C@][Branch1][Ring1][C][C][C][C][C][O][Ring1][#Branch1][S][Ring1][=C] |
C[C@@H](Sc1nnc(-c2ccccc2F)o1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | 21,450,056 | [C][C@@H1][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[C@@H](OCC)C(=O)N(C)CCCN(C)C(=O)[C@H](C)C#N | 1,067,984,049 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N] |
CC[C@H](CNC(=O)C(C)=C1CCCC1)NC(=O)Cc1ccncc1C | 1,738,116,516 | [C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C] |
COc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2ccc(=O)oc2)C3)c1OC | 1,799,660,749 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][N][O][C] |
CC(C)[C@H](O)C(C)(C)CN(C)Cc1ncc[nH]1 | 2,301,948,988 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1] |
CC#CCN1CC[C@@H]2CN(C(=O)c3c(Cl)cnn3C)CC[C@H]21 | 1,036,718,142 | [C][C][#C][C][N][C][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][C][C][C@H1][Ring1][#C][Ring2][Ring1][C] |
Cc1cc(C)cc(-n2ccnc2SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)c1 | 45,555,955 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][O][Ring1][P][=C][Ring2][Ring1][#C] |
Cc1nsc(Br)c1[C@H](CC[C@@H]1CO[C@H](C)C1)NN | 2,041,413,308 | [C][C][=N][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][=N][C][C][C@@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][N][N] |
N[C@@H]1C[C@]12C[C@@H]2C(=O)C[C@H]1C[C@@]12CCOC2 | 2,243,542,118 | [N][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][C][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
Cn1cc(C(=O)N2C[C@H]3CCN(c4cnc(C#N)cn4)C[C@H]3C2)cn1 | 1,049,225,616 | [C][N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C@H1][Ring1][=C][C][Ring1][P][C][=N][Ring2][Ring1][Branch2] |
CCOCCOCC(=O)N[C@]1(C)CCN(c2ccnc(C#N)n2)C1 | 1,110,763,259 | [C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=C] |
CN(C(O)=Nc1cc2c(cc1Cl)OCO2)[C@@H]1COC[C@H]1O | 329,439,161 | [C][N][Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][O][Ring1][Branch2][C@@H1][C][O][C][C@H1][Ring1][Branch1][O] |
Cc1ccccc1[C@H](C)N(C)c1nnc([C@]2(OC(C)C)CCOC2)n1CC(=O)NC(C)C | 1,751,657,115 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][S][C@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][N][Ring1][=C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] |
N[C@@]1(CNCCCOC(F)F)C[C@@H]2CCC[C@@H]21 | 2,298,667,538 | [N][C@@][Branch1][N][C][N][C][C][C][O][C][Branch1][C][F][F][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][S] |
O=C(Cn1cccc([N+](=O)[O-])c1=O)NC[C@H]1CCN(C(=O)[C@@H](O)c2ccccc2)[C@@H]1c1cccnc1 | 1,812,409,847 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][=Branch2][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
O=C(C[C@@H]1CCC(F)(F)C1)NCC1CN(C(=O)[C@@H]2CC23CCC3)C1 | 1,387,889,487 | [O][=C][Branch1][#C][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][Ring1][N] |
CC(C)(C)[C@](CN)(O[C@@H]1CCC[C@@H]1F)C(=O)O | 2,020,392,815 | [C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][Ring1][C][N][Branch1][#Branch2][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][F][C][=Branch1][C][=O][O] |