smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C#CCO[C@H](C)C(=O)NC[C@@H]1CN(Cc2cnc(C)o2)CCCO1 | 1,149,709,138 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][C][O][Ring1][=C] |
CC1(F)CN([C@@H]2CCC[C@H](N)CC2)C1 | 1,931,288,269 | [C][C][Branch1][C][F][C][N][Branch1][=N][C@@H1][C][C][C][C@H1][Branch1][C][N][C][C][Ring1][Branch2][C][Ring1][=N] |
C=CCCNC[C@H]1CN(C(=O)CCOC)CC12CCOCC2 | 1,186,211,472 | [C][=C][C][C][N][C][C@H1][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C][C][Ring1][O][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](CNC(=O)C1CC=CC1)NC(=O)[C@H]1CCS(=O)(=O)N1 | 1,533,736,145 | [C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1] |
CCC=CCCOC(=O)[C@]1(N)C[C@@H](OC)C1 | 2,211,604,758 | [C][C][C][=C][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][#Branch1] |
Cc1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)n(C)n1 | 523,077,318 | [C][C][C][=C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1][N][Branch1][C][C][N][=Ring2][Ring1][=C] |
C[C@@H]1CN([C@H](C)CCCCN)CC[C@H]1C(=O)O | 2,020,739,677 | [C][C@@H1][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][C][C][C][N][C][C][C@H1][Ring1][=N][C][=Branch1][C][=O][O] |
CC(C)CN1CCCNC[C@@H]1CCC(=O)O | 222,332,485 | [C][C][Branch1][C][C][C][N][C][C][C][N][C][C@@H1][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O] |
C1=CC2(CN(CCN3C[C@H]4CC[C@H]3C4)C2)OC1 | 2,012,110,973 | [C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][=N][O][C][Ring1][P] |
Nc1ccc2nc(C3CCCC3)cc(=O)n2c1 | 213,803,982 | [N][C][C][=C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][C][=Branch1][C][=O][N][Ring1][N][C][=Ring1][S] |
CCCN[C@@H](COCC(C)C)c1cnn(C)n1 | 2,001,143,029 | [C][C][C][N][C@@H1][Branch1][=Branch2][C][O][C][C][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@@H](CN)[C@@H](C)N1CCS[C@H](C)C1 | 252,978,562 | [C][C@@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][N][C][C][S][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCC1(C(=O)NC[C@@H](C)N(C)C(=O)c2oc(CC(C)C)nc2C)CC1 | 1,509,070,062 | [C][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][C][=Ring1][=Branch2][C][C][C][Ring2][Ring1][#Branch1] |
COc1nsc(C(=O)NCC2(C3CC3)CC2)c1Br | 1,362,333,482 | [C][O][C][=N][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][=C][Ring1][#C][Br] |
CN(C)C(=O)CCCn1c(-c2cnn(-c3ccccc3)c2)nnc1N(C)Cc1ccoc1 | 1,766,854,921 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1] |
CCOc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@]4(C)CC=CCC4)C3)C2)nn1 | 1,838,832,533 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][=N] |
CCN=c1cccc(N2CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]2C)[nH]1 | 2,005,654,672 | [C][C][N][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=C][C][NH1][Ring2][Ring1][Branch1] |
CCNC(=O)[C@@H](CN)Cc1cc(C)c(C)cc1C | 233,487,420 | [C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] |
CO[C@@H]1[C@@H]2CCN(C[C@H](O)C(C)C)[C@@H]2C1(C)C | 1,907,909,039 | [C][O][C@@H1][C@@H1][C][C][N][Branch1][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C@@H1][Ring1][O][C][Ring1][=N][Branch1][C][C][C] |
Fc1cc(N[C@H]2C[C@@H]2C(F)(F)F)ncn1 | 1,959,135,748 | [F][C][=C][C][Branch1][#C][N][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring1][=C] |
CCN[C@@H]1CC[C@H](c2ccc(Br)cc2Cl)[C@@H]1CC | 2,222,761,721 | [C][C][N][C@@H1][C][C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C@@H1][Ring1][=N][C][C] |
Cc1nnnn1/C(=C/c1ccccc1)C(=O)N1CCC[C@@H](C2CC2)C1 | 813,846,060 | [C][C][=N][N][=N][N][Ring1][Branch1][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
N#CCC(=O)NC1CCN(C2CCN(C(=O)c3ccc(N4CCCOC4=O)cc3)CC2)CC1 | 1,834,400,677 | [N][#C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][O] |
CC(C)N1CCC[C@H]1Cc1noc(C=O)n1 | 258,202,224 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][=N][O][C][Branch1][Ring1][C][=O][=N][Ring1][#Branch1] |
CCCN[C@@H](c1cc(C)c(Br)c(C)c1)[C@H](C)SC | 2,314,319,389 | [C][C][C][N][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2][C@H1][Branch1][C][C][S][C] |
COC(=O)c1cc(C(C)C)n(CCCO)n1 | 2,069,913,646 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][O][N][=Ring1][N] |
CO[C@@H]1C[C@@H](NC(=O)N2CCCO2)C12CCC2 | 556,781,505 | [C][O][C@@H1][C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][C][Ring1][N][C][C][C][Ring1][Ring2] |
CCCN(CCN(C)C)CCC1(N)CCN(Cc2ccccc2)CC1 | 686,821,921 | [C][C][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][C][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
O=C(OCc1nc(-c2ccccn2)no1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | 746,057,884 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] |
COc1ccc([C@H]2C[C@H]2C(=O)O)cc1NC(C)=O | 82,554,491 | [C][O][C][=C][C][=C][Branch1][O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Ring1][N][N][C][Branch1][C][C][=O] |
CCN[C@H](Cc1ccn(C)n1)[C@]1(C)C[C@@H]1C | 704,371,184 | [C][C][N][C@H1][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C] |
C[C@@]1(NC(=O)[C@@H](F)C(F)(F)F)CCN(Cc2ccccc2F)C1 | 1,375,826,648 | [C][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][=Branch1] |
CCc1cc([C@H](O)[C@]2(C)C=CCCN2C(=O)OC(C)(C)C)ccc1C | 2,314,662,068 | [C][C][C][=C][C][Branch2][Ring1][=N][C@H1][Branch1][C][O][C@][Branch1][C][C][C][=C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=Branch1][C] |
CC(C)(C)OC(=O)N(CC[C@@H](O)c1ccc2ccccc2c1)C1CC1 | 702,409,031 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
COc1cc(OC[C@@H](C)[C@@H](C)N)c(F)cc1N | 2,021,647,026 | [C][O][C][=C][C][Branch1][N][O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][=C][Branch1][C][F][C][=C][Ring1][=C][N] |
CC[C@H](C)C(=O)N[C@H]1C[C@@H](NC(=O)c2cnc(CC3CC3)s2)C1 | 1,454,365,787 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][Ring1][=Branch2][C][Ring1][S] |
C[C@@H]1NCC[C@H]1CC(=O)N1C[C@@H]2CC[C@]2(C)C1 | 2,297,920,404 | [C][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][C][C][C][Ring1][Branch2] |
CCCc1[nH]ccc1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@H](C)CC | 1,396,700,458 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C] |
COc1ccc([C@@H](N)CNC2CC2)c(OC)c1 | 259,187,916 | [C][O][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][N][C][N][C][C][C][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring1][#C] |
Cc1cocc1CN(C)C(=O)Cn1cc(N)cn1 | 2,066,417,977 | [C][C][=C][O][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] |
CCc1oncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2nc(C)sc2n1 | 1,793,663,508 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
Cc1nc(CN[C@H](C)CN(C)C(=O)c2ncsc2C2CC2)co1 | 1,485,922,254 | [C][C][=N][C][Branch2][Ring1][N][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][O][Ring2][Ring1][=Branch1] |
C[C@H](NCC1(C2(O)CCOCC2)CC1)c1ccnn1CC1CCC1 | 926,895,313 | [C][C@H1][Branch2][Ring1][Branch1][N][C][C][Branch1][N][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Ring2] |
C[C@H](CN(C)C(=O)C1(C2CC2)CC1)NC(=O)c1occ2c1CCCC2 | 1,405,063,622 | [C][C@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
C#CCN1CCN([C@H]2CCN(C(=O)CC3CCN(C)CC3)C2)CC1 | 1,052,091,347 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch2][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CNC(=O)[C@H](C)CN(C)c1nnc(-c2ccccc2Cl)n1CC[C@H](OC)C(F)(F)F | 1,503,708,755 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C][C][C@H1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F] |
NCc1ccc([C@@H](O)C2CC=CC2)cn1 | 1,962,062,235 | [N][C][C][=C][C][=C][Branch1][N][C@@H1][Branch1][C][O][C][C][C][=C][C][Ring1][Branch1][C][=N][Ring1][=N] |
CCc1nc2c(n1[C@]1(C)C[C@@H]1C)CNCC2 | 704,287,946 | [C][C][C][=N][C][=C][Branch1][=N][N][Ring1][Branch1][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][N][C][C][Ring1][N] |
O=C(Nc1cc([C@H]2CCCCN2C(=O)COc2cccnn2)[nH]n1)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,822,218,472 | [O][=C][Branch2][Ring2][Ring1][N][C][C][=C][Branch2][Ring1][#Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=N][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC[C@H](C)[C@H](CN[C@H]1CCCCNC1)OC | 1,981,722,352 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][N][C][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][O][C] |
COC(=O)[C@@]1(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)C[C@@H]1c1ccccc1 | 1,528,721,748 | [C][O][C][=Branch1][C][=O][C@@][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][C][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN=c1cc(N2CCC=C(Cl)C2)cc[nH]1 | 404,218,853 | [C][N][=C][C][=C][Branch1][N][N][C][C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][C][=C][NH1][Ring1][=N] |
O=C(N[C@@H]1CCc2cc(F)ccc21)N1CC[C@H]([C@@H](O)C(F)(F)F)C1 | 457,952,115 | [O][=C][Branch2][Ring1][C][N][C@@H1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C@H1][Branch1][=N][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
O=C(C[C@H]1C=CCC1)NC[C@H]1C[C@H]1CO | 1,962,151,635 | [O][=C][Branch1][=Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][O] |
COCCCCOC(=O)[C@@H]1CCCCC[C@@H]1N | 1,908,882,350 | [C][O][C][C][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][N] |
O=C(CSCc1ccc2c(c1)OCO2)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 | 507,134,088 | [O][=C][Branch2][Ring1][Ring1][C][S][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2n[nH]cc2Br)C[C@@H]2CCCC[C@@H]21 | 731,632,575 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][Br][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring2][Ring1][Ring1] |
C#CCN(CCO)C1CCN(C(=O)[C@@H](F)CN(CC)CC)CC1 | 1,098,384,246 | [C][#C][C][N][Branch1][Ring2][C][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][S] |
CC(C)[C@@H](C)N1CC[C@@](C)(C(=N)NO)C1 | 694,589,040 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][C@@][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][Ring1][#Branch2] |
CCn1ncc([C@@H](N)Cc2ccncc2)c1NC(=O)OC(C)(C)C | 2,015,156,778 | [C][C][N][N][=C][C][Branch1][=C][C@@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCN(C(=O)c1cnns1)[C@H]1CCN(CC2=CCCCC2)C1 | 1,713,712,234 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] |
C[C@@H](CN)C(=O)N1CCN(C)C[C@H]1CNC(=O)C(F)(F)F | 1,959,524,855 | [C][C@@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@@H](C)C[C@H](C)NC(=O)[C@@H]1CO[C@H](C)CN1 | 1,906,427,841 | [C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
COC(=O)CC(C)(C)CNC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H]2C)c1 | 927,965,929 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][=N] |
C[C@H](C(=O)N(C)C)N(C)C[C@@H]1OCCC1(C)C | 2,019,322,484 | [C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][O][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
CCN(CCNC(=O)C1(CF)CCC1)Cc1nc2ccccc2n1C | 1,372,416,052 | [C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] |
CC[C@@H]1CNC(C)(C)CN1[C@@H]1C[C@]12CCOC2 | 2,021,243,110 | [C][C][C@@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CCn1c(SCC(=O)N[C@H](c2ccc(F)cc2)C(C)(C)C)nnc1-c1ccccc1C | 483,640,082 | [C][C][N][C][Branch2][Ring1][=C][S][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
C[C@H](CN(C)C(=O)Cc1cnoc1)NC(=O)[C@H]1COC(=O)N1 | 1,405,146,460 | [C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][O][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1] |
C[C@@H]1NCCC[C@@H]1N[C@H](C)Cc1ccncc1 | 2,024,204,882 | [C][C@@H1][N][C][C][C][C@@H1][Ring1][=Branch1][N][C@H1][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CN[C@H](CN1CCCC[C@H]1C)C1CCOCC1 | 2,026,568,446 | [C][N][C@H1][Branch1][O][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](NCC[C@H]1CNCCO1)C1CCCCC1 | 2,208,749,825 | [C][C@H1][Branch1][N][N][C][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@@H](CNC(=O)[C@H]1CCCOC1)NCc1cccc(C(C)C)n1 | 1,400,809,736 | [C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
C[C@@H]1C[C@H](O[C@H]2COCC3(CCC3)[C@@H]2N)CO1 | 2,004,757,350 | [C][C@@H1][C][C@H1][Branch2][Ring1][C][O][C@H1][C][O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@@H1][Ring1][=Branch2][N][C][O][Ring1][S] |
C[C@H]1CCN(CCOc2ccc(NC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)cc2)C1 | 744,746,496 | [C][C@H1][C][C][N][Branch2][Ring2][=N][C][C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#C] |
Cc1ccc(C2CC2)c(C(=O)NCCCNC(=O)[C@H]2CCCOC2)c1 | 1,686,927,034 | [C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] |
N[C@H](Cc1ccccc1)C(=O)N1CC[C@H]2CC[C@H]21 | 1,924,042,766 | [N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][#Branch1] |
CCC[C@H](C)NC(=O)CN1CC(NC(=O)[C@H]2CCC(=O)N2)C1 | 1,481,549,026 | [C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=N] |
FC[C@H]1C[C@@]2(CCN2CC23CC(CO2)C3)C1 | 1,985,570,410 | [F][C][C@H1][C][C@@][Branch2][Ring1][Ring1][C][C][N][Ring1][Ring2][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][Ring1][=C] |
Cc1cocc1CNC[C@@H]1CNC12CCC2 | 1,901,196,082 | [C][C][=C][O][C][=C][Ring1][Branch1][C][N][C][C@@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
NC(=O)NC(=O)CN1CC[C@H](NC(=O)c2cc3c([nH]2)CCC3)C1 | 1,481,694,916 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][S] |
CC(C(=O)NC[C@]1(O)CCN([C@@H](C)c2ccccc2)C1)=C1CCC1 | 1,484,218,484 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][C][C][C][Ring1][Ring2] |
C[C@@H]1CN(CC2(CO)CCC(F)CC2)CCO1 | 1,944,839,559 | [C][C@@H1][C][N][Branch1][P][C][C][Branch1][Ring1][C][O][C][C][C][Branch1][C][F][C][C][Ring1][=Branch2][C][C][O][Ring1][S] |
CN[C@H](CCC(C)C)[C@@](C)(O)[C@@H](C)OC | 1,929,471,602 | [C][N][C@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][C][O][C] |
CN(C)C(=O)Nc1ccc(Cl)c(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)c1 | 160,679,644 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] |
Cc1[nH]nc(Cl)c1C(=O)N[C@@H](C)CCNCC=C(Cl)Cl | 1,668,086,798 | [C][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][C][C][=C][Branch1][C][Cl][Cl] |
Cc1onc(C(=O)NC2CCN(C3CCN(C(=O)c4cccc(O)n4)CC3)CC2)c1C | 1,833,604,589 | [C][C][O][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][=N][C] |
CC1(C)C[C@@H]1CC(=O)N[C@@H]1C[C@H]1C(=O)O | 1,957,807,081 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
COC(=O)[C@H](O)C[C@@H]1CC[C@H]2[C@H](C1)C2(F)F | 1,979,269,856 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@H1][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CCOc1c(F)cccc1C(=O)OCc1nc(COC(C)C)no1 | 922,500,664 | [C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=N][O][Ring1][#Branch2] |
C[C@H](NC(=O)COCC1CCCC1)c1ccc(Cl)c2ccccc12 | 1,585,713,705 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
CC[C@@H](C)CNCCC[C@H](C)NC(=O)C(=O)Nc1ccc(C)cc1 | 1,330,975,830 | [C][C][C@@H1][Branch1][C][C][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CCc1oncc1C(=O)N1CCOC[C@]2(CN(C(=O)c3coc(C(C)C)n3)CCO2)C1 | 1,833,341,586 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1] |
CN1CCC(C(=O)N[C@H](CO)CNC(=O)[C@@H]2CC2(F)F)CC1 | 1,451,389,704 | [C][N][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring2][Ring1][Branch1] |
C[C@H](NCc1ccnn1C)[C@@H](C)NC(=O)CC/C=C/c1ccccc1 | 1,505,688,470 | [C][C@H1][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(c1cccc(CN2CCN3CCCC[C@@H]3C2)c1)N1CCCCC1 | 177,775,513 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][C][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] |
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(OC)c(O)cc1[N+](=O)[O-] | 1,799,306,135 | [C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][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][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] |
CC1([C@@](C)(O)[C@H](N)c2ncc[nH]2)CCCC1 | 1,987,595,802 | [C][C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C][C][Ring1][#C] |
NCc1nnn([C@H]2CCC[C@H]2F)c1C1CC1 | 1,982,606,739 | [N][C][C][N][=N][N][Branch1][=Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][F][C][=Ring1][O][C][C][C][Ring1][Ring1] |
C[C@H]1CC[C@@H]1C(=O)N(CCO)CC(C)(C)C | 2,211,340,997 | [C][C@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C] |