smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)CCN2C(=O)C=CC2=O)C3)ccc1C | 1,799,718,693 | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][N][C] |
CN[C@H](CCC(C)(C)OC)[C@H](O)C(C)(C)OC | 1,943,707,883 | [C][N][C@H1][Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C] |
CN[C@H](C[C@@H]1CC1(C)C)[C@]1(O)CCN(C(=O)OC(C)(C)C)[C@@H]2C[C@H]21 | 2,008,441,278 | [C][N][C@H1][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#C] |
CCNC[C@@]1(OC(C)C)CCCN(C)C1 | 1,958,196,386 | [C][C][N][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][Ring1][O] |
CO[C@@H](CCNC(=O)C1CC(C)(C)C1)C(=O)O | 701,505,805 | [C][O][C@@H1][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
Cc1cc(C(=O)NC2CCN([C@H](C)c3cccc(NC(=O)c4ccccc4)c3)CC2)c(C)o1 | 532,518,143 | [C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][S] |
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC(=O)NCC(F)(F)F)cc2)C1 | 108,017,349 | [C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][N] |
C[C@@H]1CCCN(S(=O)(=O)N2C[C@H]3C(=O)NC(=O)[C@@H]3C2)C1 | 388,109,176 | [C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
CCN[C@H](C(=O)O)[C@H](C)N1C[C@H](C)[C@H](C)[C@@H]1C | 698,606,194 | [C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][N][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C] |
C[C@H](OC(C)(C)C)C(=O)N1C[C@H]2C[C@H]1C[C@H]2N | 2,017,251,024 | [C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][N] |
CC[C@@H]1CC[C@](S[C@@H](C)CO)(C(=O)O)CN1C(=O)OC(C)(C)C | 1,904,742,032 | [C][C][C@@H1][C][C][C@][Branch1][Branch2][S][C@@H1][Branch1][C][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC[C@@H]1CCC[C@@H]1C(=O)NCCCN(CC)C(=O)c1[nH]cnc1C | 1,352,232,553 | [C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C] |
C=C(C)CN1C[C@H](NC(=O)c2cn(C)nc2COC)C(C)(C)C1 | 974,753,988 | [C][=C][Branch1][C][C][C][N][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
Cc1cc(=N)c(C(=O)NCC[C@@H]2C[C@@H]2C)c[nH]1 | 2,016,827,310 | [C][C][=C][C][=Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][NH1][Ring1][S] |
CCOCCOC(=O)O[C@H]1CC[C@H](C(=O)O)C1 | 2,006,344,119 | [C][C][O][C][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2] |
C#CCN1C[C@@H]2C(NC(=O)c3cc(C)nn3C(CC)CC)[C@H]2C1 | 960,712,445 | [C][#C][C][N][C][C@@H1][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][Ring1][C][C][C][C][C@H1][Ring1][P][C][Ring2][Ring1][Ring2] |
C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cc(N)ccc1Br | 2,106,654,446 | [C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Br] |
CC/C=C(\C)C(=O)N1CCCC[C@@H]1CNCc1ccnc(N(C)C)c1 | 1,484,613,837 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] |
CCN(C(=O)OC(C)(C)C)c1ccc([C@H](N)C[C@@H]2C[C@H]2C(C)C)cn1 | 2,079,700,076 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][S][C@H1][Branch1][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][C][=N][Ring1][#C] |
CNCC[C@H]1C(=O)Nc2c(C)cc(C)cc21 | 84,773,892 | [C][N][C][C][C@H1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][N] |
C[C@H](NC(=O)c1cc(=O)cc[nH]1)C1(C)CCC1 | 2,248,957,062 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
CN(C)c1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cccc4c2NC(=O)C4)C3)c1 | 1,798,539,725 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring2][Ring1... |
CN1CCC(n2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)cn3C)n2)CC1 | 490,001,902 | [C][N][C][C][C][Branch2][Ring2][#Branch2][N][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][N][Ring1][=C][C][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N] |
CC1(NC(=O)C2(C)CC(N)C2)CC=CC1 | 1,934,168,939 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][N][C][Ring1][=Branch1][C][C][=C][C][Ring1][=C] |
CC(C)C[C@@H](C)C(=O)N(CCCNC(=O)c1ncccc1O)C(C)C | 1,497,647,826 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] |
C[C@@H](CNc1cnc(C#N)cn1)NC(=O)c1ccoc1CC(N)=O | 1,108,665,668 | [C][C@@H1][Branch1][#C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Branch1][C][N][=O] |
O=C(O)[C@H]1[C@@H](c2nc3ccc(Cl)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl | 587,010,704 | [O][=C][Branch1][C][O][C@H1][C@@H1][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C@@][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C@][Ring2][Ring1][Ring1][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl] |
CCCCC[C@@H](NC[C@H]1CCCO1)C(=O)OC | 37,957,224 | [C][C][C][C][C][C@@H1][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][O][C] |
CC[C@H](CCCOc1ccc2ccc(Br)cc2c1)NC | 2,207,518,020 | [C][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C] |
C[C@@]1(NC(=O)Cc2ccccc2)CCOC1=O | 1,117,703,228 | [C][C@@][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][#C][=O] |
Cc1cnc(C)c(O[C@@H]2CNC3(CCC3)C2)n1 | 1,949,817,328 | [C][C][=C][N][=C][Branch1][C][C][C][Branch1][S][O][C@@H1][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][=N][Ring1][S] |
OC[C@@H](O)CN1CCCN(c2ncnc(O)c2Cl)CC1 | 2,178,028,055 | [O][C][C@@H1][Branch1][C][O][C][N][C][C][C][N][Branch1][=N][C][=N][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] |
C[C@@H]1CN(C[C@@H]2C=CCCC2)CC(=O)N1 | 1,962,662,919 | [C][C@@H1][C][N][Branch1][#Branch2][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=C] |
CC(C)[C@H](CNC(=O)Cc1ccsc1)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,399,541,823 | [C][C][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CO[C@@H]1COC[C@@H]1N(C)[C@@H]1CC[C@H]2C[C@@H]2C1 | 1,895,548,384 | [C][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CC(=O)C[C@H](C)NC(=O)[C@@]1(CCF)CCCN1C(=O)OC(C)(C)C | 2,023,601,126 | [C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][Ring2][C][C][F][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
c1cc(CN[C@H]2CCCN(C3CC3)C2)no1 | 1,936,560,131 | [C][=C][C][Branch2][Ring1][C][C][N][C@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=N][O][Ring1][S] |
C[C@@H](CNC(=O)CC[C@H]1CCOC1)N(C)Cc1nnnn1C | 1,440,918,622 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][Branch1][C][C][C][C][=N][N][=N][N][Ring1][Branch1][C] |
Cn1nc(C(F)(F)F)cc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(F)(F)Cl)[C@H]2C1 | 1,791,426,799 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][Cl][C@H1][Ring1][=N][C][Ring1][P] |
CC(=O)c1cncc(C(=O)NC[C@](C)(O)c2ccccc2Cl)c1 | 1,466,687,486 | [C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring2] |
C[C@@H]1CN(C[C@]2(C)CCC[C@H]2N)C[C@@H](C)O1 | 251,769,141 | [C][C@@H1][C][N][Branch1][=N][C][C@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C@@H1][Branch1][C][C][O][Ring1][#C] |
CCCc1ccccc1[C@H](NC)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 | 407,920,632 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][N][C][C@@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
Cc1cc(C(=O)O)ccc1N(C)CCCN | 1,977,810,440 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][C][C][N] |
C[C@H]1NC[C@H]1Nc1cccc(Cn2cncn2)c1 | 2,062,248,078 | [C][C@H1][N][C][C@H1][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N] |
O=C(OCc1cncc(C(F)(F)F)c1)[C@H]1CCc2c[nH]nc2C1 | 802,856,337 | [O][=C][Branch2][Ring1][Branch1][O][C][C][=C][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CCN(C[C@H]1[C@H]2CC[C@H]1NC2)[C@H](C)CN(C)C | 2,000,084,773 | [C][C][N][Branch1][=N][C][C@H1][C@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C] |
Cc1nc(C)n(C[C@H]2CCCN(C[C@H](O)c3cccc(Cl)c3)C2)n1 | 174,784,774 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C@H1][C][C][C][N][Branch1][P][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][S][N][=Ring2][Ring1][#Branch1] |
Cc1nc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C3)c(=O)[nH]c1C | 1,794,613,751 | [C][C][N][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][=C][C] |
CC(C)C[C@H](CNS(=O)(=O)CBr)N[C@H](C)c1ccccc1 | 782,438,015 | [C][C][Branch1][C][C][C][C@H1][Branch1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Br][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)CCNC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nn1C | 1,890,663,785 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=N][N][Ring1][P][C] |
C[C@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(Br)cs1 | 1,796,486,059 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][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][Branch1][C][Br][=C][S][Ring1][=Branch1] |
C[C@H]1CN(CC=CBr)C[C@@]1(C)CN | 1,925,386,532 | [C][C@H1][C][N][Branch1][Branch1][C][C][=C][Br][C][C@@][Ring1][=Branch2][Branch1][C][C][C][N] |
CCn1ncc(N)c1C(=O)Nc1ccccc1O | 2,071,673,535 | [C][C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CC1CCN([C@@H](C)CNC(=O)C=Cc2ccc3c(c2)OCCO3)CC1 | 2,297,403,322 | [C][C][C][C][N][Branch2][Ring1][=N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] |
C=CCC1(O)CCN(C(=O)C(=O)N2CC3(CCNCC3)C[C@H]2C)CC1 | 1,353,359,475 | [C][=C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1] |
CNC(=O)NCC(=O)NCCCNC(=O)[C@H](C)C(C)(F)F | 1,522,937,268 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
CCCCCCC(=O)N(C)C1CN(C(=O)c2cn(C)nc2C(C)C)C1 | 1,358,749,937 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][#C] |
CCN(C(=O)[C@@H]1CCc2cccnc21)[C@H](C)CNC(=O)CC1CCC1 | 1,413,790,301 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2] |
CC(C)N1C[C@H](CCC(=O)O)NCC[C@H]1C | 222,335,935 | [C][C][Branch1][C][C][N][C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][C][C@H1][Ring1][N][C] |
CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC | 67,286,492 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@H1][Ring1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C] |
C=CCn1cccc1C(=O)NCCN(CCO)C(=O)C(C)(F)F | 1,056,787,519 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F] |
CC[C@H](C)CC(=O)NC[C@@H]1CN(Cc2nnn(C)n2)CCO1 | 1,405,730,685 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][N][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][O][Ring1][=N] |
CCC1(C(=O)NC[C@H](C)N(C)C(=O)CN2C(=O)CNC2=O)CC1 | 1,285,846,517 | [C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][C][Ring2][Ring1][Branch1] |
COCCC(=O)NC[C@H]1CCN(C(=O)c2cc3n(n2)CCCN(C)C3)[C@@H]1c1cccnc1 | 1,806,749,965 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Branch1][C][C][C][Ring1][=Branch2][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CN[C@](CO[C@@H](C)C1CC1)(C(=O)O)C1(C)CC1 | 2,018,313,418 | [C][N][C@][Branch1][N][C][O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
Cc1cc(=NC(=O)[C@H]2C[C@@H]3CCC[C@@H]3C2)[nH][nH]1 | 1,968,229,823 | [C][C][=C][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][NH1][NH1][Ring1][S] |
COc1cc2c(cc1F)CC[C@H]2NC(=O)c1cncnc1C1CC1 | 578,610,493 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][C][C@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H](O)C(C)(C)CNC(=O)CC1(CNC(=O)OC(C)(C)C)CCC1 | 1,971,552,862 | [C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N] |
Cc1nc(-c2cc3c(s2)CCN(C(=O)Nc2cnc(-c4ccccc4)nc2)C3)cs1 | 539,029,818 | [C][C][=N][C][Branch2][Ring2][O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring2][Ring1][=Branch1][=C][S][Ring2][Ring1][=N] |
C[C@@H]1C[C@@](O)(c2ncc(F)cn2)c2nccn21 | 2,213,110,571 | [C][C@@H1][C][C@@][Branch1][C][O][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][Ring1][S] |
CCCc1nc([C@@H](NC)[C@]2(O)CN(C(=O)OC(C)(C)C)CC2(C)C)c(Br)[nH]1 | 2,158,375,328 | [C][C][C][C][=N][C][Branch2][Ring2][Ring1][C@@H1][Branch1][Ring1][N][C][C@][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][C][C][=C][Branch1][C][Br][NH1][Ring2][Ring1][Branch2] |
CC(C)=CC(=O)N1CC[C@H]1CN(C)C(=O)CCc1ccc(F)cc1 | 1,719,395,155 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@@H](SCc1ccccc1)C(=O)NCC(C)(C)[C@@]1(O)CCOC1 | 592,876,377 | [C][C@@H1][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |
CCn1cnc(C[C@@H]2CCC[C@@H](C)[C@@H]2O)n1 | 1,902,362,567 | [C][C][N][C][=N][C][Branch1][=C][C][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][O][=N][Ring1][=C] |
CC(C)c1nnc(N(CCS(C)(=O)=O)C2CC2)n1CC(C)(C)c1ccc2c(c1)OCO2 | 1,508,932,964 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][Ring1][N][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
CCNCc1ccncc1N(C)CCCOC | 134,951,035 | [C][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][O][C] |
Cc1cc(=O)c(C(=O)N2CC(OCC(=O)N(C)C)C2)nn1-c1ccccc1C(F)(F)F | 482,235,643 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O=C1NCCn2c(CNC(=O)[C@H]3CCc4nc[nH]c4C3)nnc21 | 1,362,828,031 | [O][=C][N][C][C][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
CO[C@@H]1CN([C@H](C)C2CCSCC2)C[C@@H]1N | 1,895,757,573 | [C][O][C@@H1][C][N][Branch1][=N][C@H1][Branch1][C][C][C][C][C][S][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=N][N] |
Cc1nc(C)c(C(=O)N(C)[C@H]2CCN(c3ccccc3F)C2=O)s1 | 112,325,918 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][S][Ring2][Ring1][#Branch1] |
CS(=O)(=O)N(CCN1CCCC[C@H]1C(=O)OCc1ccccc1)Cc1ccccc1 | 1,617,667,339 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(C)(C)C[C@]1(C)C[C@@H](O)CCO1 | 69,852,510 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][O][Ring1][Branch2] |
CC(C)SC1CCN(c2cc(Br)nc(N)n2)CC1 | 320,556,521 | [C][C][Branch1][C][C][S][C][C][C][N][Branch1][#C][C][=C][C][Branch1][C][Br][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C] |
COc1ncc(Br)c(C)c1CN1C(=O)[C@@H](C)C[C@H]1C | 2,342,360,935 | [C][O][C][=N][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C] |
CC[C@H](NCC1(C(C)(F)F)CC1)C(=O)N(C)C | 2,016,681,104 | [C][C][C@H1][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CSCC[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(F)s3)CCO2)C1 | 1,833,221,023 | [C][S][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][Ring2] |
C[C@H]1CN(c2ccc(Cn3c(N(C)CCOCC4CC4)nnc3C(C)(C)C)cn2)CCO1 | 1,743,234,459 | [C][C@H1][C][N][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][C][N][C][Branch1][=C][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][=Branch2][C][C][O][Ring2][Ring1][#C] |
C[C@H]1C[C@](CN)(Cc2csnn2)CCO1 | 1,959,054,294 | [C][C@H1][C][C@][Branch1][Ring1][C][N][Branch1][=Branch2][C][C][=C][S][N][=N][Ring1][Branch1][C][C][O][Ring1][=C] |
CN(C(=O)c1c[nH]c(C#N)c1)C1CN(C(=O)Cc2cncs2)C1 | 954,108,332 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][N] |
CCc1nocc1CNC1(CNC(=O)C[C@@H]2CC[C@H]3C[C@@H]23)CCC1 | 1,484,640,441 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][C][C][Ring1][#C] |
CC(=O)N(c1ccc(NC(=O)C(=O)N2CCC3(CCN(C)C3=O)CC2)cc1)[C@H]1C[C@@H]1C | 645,462,481 | [C][C][=Branch1][C][=O][N][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1][C@H1][C][C@@H1][Ring1][Ring1][C] |
CCN[C@@H](C[C@@H]1C[C@@H]1C)[C@@]1(O)C[C@H]2CO[C@H]1C2 | 2,298,563,170 | [C][C][N][C@@H1][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@][Branch1][C][O][C][C@H1][C][O][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
C=C/C(C)=C/CC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccns1 | 1,489,696,190 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1] |
Cc1[nH]c(=N)nc(N2C[C@H](C)[C@@H]2C)c1C | 1,958,072,920 | [C][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][O][N][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][C][=Ring1][=N][C] |
CN(C(=O)[C@@H](CN)C1CC1)[C@H]1CCCC12CC2 | 709,426,563 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
c1ccc(CN2CCCC[C@H](CNC[C@@H]3OC[C@H]4CCO[C@H]34)C2)cc1 | 2,029,221,653 | [C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][C][C][C@H1][Branch1][S][C][N][C][C@@H1][O][C][C@H1][C][C][O][C@H1][Ring1][Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] |
CC[C@H](CN)CN(C)CCc1ccc[nH]1 | 258,932,452 | [C][C][C@H1][Branch1][Ring1][C][N][C][N][Branch1][C][C][C][C][C][=C][C][=C][NH1][Ring1][Branch1] |
NC1C[C@@H]2CC[C@H](C1)C21NCC2(CCC2)CO1 | 2,249,324,936 | [N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][=Branch1][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][=Branch2] |
CC[C@@H](NC(=O)OC(C)(C)C)[C@](C)(C(=O)O)N1C[C@H]2CCC[C@H]2C1 | 2,305,207,343 | [C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
COC(=O)[C@@H](C)c1nc(CC2CC(F)C2)no1 | 1,948,805,890 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=N][C][Branch1][O][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][=N][O][Ring1][O] |