smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@]1(c2cscn2)CC[C@H]2CNC[C@@H]2C1 | 401,047,474 | [O][C@][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=C] |
CCc1cc(C(=O)N(CC)CCCNC(=O)C23CCC(CC2)C3)no1 | 1,720,616,721 | [C][C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1] |
CCN1CCCN(c2nnc(Cc3cn4ccccc4n3)n2C[C@H](COC)OC)CC1=O | 1,695,864,395 | [C][C][N][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][Ring1][#C][C][C@H1][Branch1][Ring2][C][O][C][O][C][C][C][Ring2][Ring1][=N][=O] |
O=C(Nc1ccc(OCC(F)F)c(C(F)(F)F)c1)c1cnc(-c2ccncc2)s1 | 470,208,323 | [O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O] |
C=C[C@@H]1OCC[C@H]1NS(=O)(=O)c1ccc(OC)c(Cl)c1 | 556,331,857 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] |
Nc1nc(F)c(C=O)cc1OC(F)(F)F | 396,171,090 | [N][C][=N][C][Branch1][C][F][=C][Branch1][Ring1][C][=O][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][Branch1][C][F][F] |
COCC[C@@H](C)C(=O)N[C@H]1CCN(C(=O)c2c(C)cc(C)cc2C)C1 | 1,372,526,015 | [C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][S] |
CO[C@H](C1CC1)[C@H](C)N[C@H]1CC[C@H]1C(=O)O | 384,338,991 | [C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@H](CNC(=O)CNC(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 | 1,814,202,840 | [C][=C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1nc(NCc2nonc2C)c2cc[nH]c2n1 | 751,230,362 | [C][C][=N][C][Branch1][O][N][C][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][P] |
CC[C@@H]1[C@H](C)[C@H]1C(=O)[C@@H]1Cc2nncn2C1 | 1,979,915,645 | [C][C][C@@H1][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][Branch2] |
CCCc1c(NN)ncnc1N1CC[C@@H](C)[C@H]1C | 380,715,089 | [C][C][C][C][=C][Branch1][Ring1][N][N][N][=C][N][=C][Ring1][Branch2][N][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C] |
COc1ccccc1[C@H](O)[C@]12CNC[C@H]1C2 | 696,969,930 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CC[C@H](N[C@@H]1COC[C@@H]1CO)[C@H]1C[C@H]1C | 1,928,733,602 | [C][C][C@H1][Branch1][O][N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][O][C@H1][C][C@H1][Ring1][Ring1][C] |
CCC(C)(C)[C@@H](O)[C@@H]1CO[C@]2(CN)C[C@H]1C2 | 1,902,661,246 | [C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][C][O][C@][Branch1][Ring1][C][N][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1] |
CCN[C@@](C)(CCCN(Cc1ccccc1)[C@H]1CCOC1)C(=O)O | 1,915,511,712 | [C][C][N][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc(NC(=O)N2CCCCCC2)cc1 | 498,532,113 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] |
CC(C)OC1([C@H](CN)N(C)Cc2cncc(Br)c2)CC1 | 2,151,502,926 | [C][C][Branch1][C][C][O][C][Branch2][Ring1][=Branch1][C@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][S] |
C[C@@H](OC(=O)c1csc(Cc2ccccc2F)n1)C(=O)c1ccccc1Br | 789,054,935 | [C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
C[C@H]1CN(Cc2cccc(-c3nn[nH]n3)c2)C[C@@H](C)N1CC#N | 1,590,308,578 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][#N] |
CNc1cnc(C(=O)NC[C@@H]2CC[C@H]3C[C@H]32)cn1 | 1,965,318,789 | [C][N][C][=C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][=N][Ring1][S] |
CC(C)C(=O)CCCN(C)C[C@@H]1[C@@H]2CCO[C@@H]21 | 1,907,544,434 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][C@@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CCC[C@H](CNC[C@H]1C[C@H]2CNC[C@H]1C2)OC | 1,998,011,776 | [C][C][C][C@H1][Branch1][S][C][N][C][C@H1][C][C@H1][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][O][C] |
N[C@@H]1CCO[C@H](C(=O)OC[C@H]2CC3CC2C3)C1 | 2,216,291,547 | [N][C@@H1][C][C][O][C@H1][Branch1][P][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2][C][Ring1][S] |
C[C@@H](CCC(=O)O)S(=O)(=O)C1CCC1 | 386,061,256 | [C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] |
Cn1ccnc1O[C@@H]1CC[C@]12CCCNC2 | 1,986,977,160 | [C][N][C][=C][N][=C][Ring1][Branch1][O][C@@H1][C][C][C@][Ring1][Ring2][C][C][C][N][C][Ring1][=Branch1] |
NC(=O)NCC(=O)N[C@H]1CCc2nc(NC(=O)c3ccc(-c4cc[nH]n4)cc3)sc2C1 | 1,823,597,966 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
CCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(C)c(NC(=O)N(C)C)c2)[C@@H]1c1cncn1C | 478,655,724 | [C][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][C@@H1][Ring2][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C] |
O=C(NC[C@@H]1C[C@]12CCCOC2)c1ccccn1 | 2,077,401,907 | [O][=C][Branch1][#C][N][C][C@@H1][C][C@][Ring1][Ring1][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
C[C@@H]1CCCC[C@H]1OCCNC(=O)Cn1nnc([C@@H]2CN(Cc3ccccc3)CCO2)n1 | 604,932,610 | [C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring2][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][=N][Ring2][Ring1][C] |
CCN(CCCNC(=O)C1(COC)CC1)C(=O)[C@@H]1CCC[C@H](C)C1 | 1,737,271,753 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CC/C=C/CCN1[C@H]2CC[C@H]1CC(NC(=O)[C@H](C)n1cccn1)C2 | 1,265,511,133 | [C][C][/C][=C][/C][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][P] |
O=C(OC[C@@H]1CC[C@@H]2C[C@@H]12)[C@@H](F)C1CNC1 | 1,989,080,982 | [O][=C][Branch1][=N][O][C][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C@@H1][Branch1][C][F][C][C][N][C][Ring1][Ring2] |
CC(C)C1(NC(=O)[C@@H]2CCCNCC2)CC1 | 1,937,302,094 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=N] |
CC(C)n1ncc(C(=O)N[C@H](C)[C@@H](C)NC(=O)C2CCC2)c1Cl | 1,508,438,742 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][Ring1][Cl] |
CC[C@H](N)CC(=O)N[C@H](CC)C(C)(C)C(=O)O | 2,014,764,882 | [C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
C#CCN1CCN(C(=O)CN(CC)C(=O)OC(C)(C)C)CC1 | 734,436,272 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] |
CCNC[C@H](C)S(=O)(=O)N(C)CC1[C@H]2CS(=O)(=O)C[C@H]12 | 2,174,659,492 | [C][C][N][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][Branch2][Ring1][#Branch1] |
O=C(NC/C=C\CNC(=O)c1cncc(F)c1)c1ccc(Cl)cc1 | 1,747,167,218 | [O][=C][Branch2][Ring1][=Branch1][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
COC[C@@](C)(O)CCN=c1[nH]c(C)c(C)s1 | 450,599,158 | [C][O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][N][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] |
O=C(Cc1nc2ccccc2o1)NCc1ccnc(N2CCCC2)c1 | 1,850,255,799 | [O][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] |
CC[C@H](N)[C@H](CC)Nc1ccn2nncc2c1 | 2,013,365,430 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][Ring1][C][C][N][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
COC(=O)CCCCN1CC[C@H]2CCO[C@H]2C1 | 2,012,676,966 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][C][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CCNC1CCC(CNC(=O)NC(C)C)CC1 | 1,950,446,413 | [C][C][N][C][C][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=C] |
CCCn1ccnc1C[C@@]1(N)CCOC1(C)C | 704,969,035 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@@][Branch1][C][N][C][C][O][C][Ring1][=Branch1][Branch1][C][C][C] |
CC(C)[C@@H](CS(=O)(=O)NC[C@H]1CNC(=O)C1)C(N)=S | 1,926,317,773 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch1][C][N][=S] |
Cc1ccccc1OCCN[C@H](C)[C@@H](C)NC(=O)c1cccnc1 | 1,485,116,304 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NOCCCN=c1[nH]nc(C2CCCC2)s1 | 1,994,565,239 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][O][C][C][C][N][=C][NH1][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2] |
C[C@H](C(=O)N1CCCC12CN(C(=O)c1cnc3cc(Cl)ccn13)C2)N1CCN(C)CC1 | 1,845,097,894 | [C][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][C][Cl][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
CCN[C@H]1CC[C@H]1NC(=O)COc1ccccc1 | 2,053,077,091 | [C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(C[C@@H](Cc2ccoc2)NN)cn1 | 229,574,419 | [C][O][C][=C][C][=C][Branch1][#C][C][C@@H1][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][N][N][C][=N][Ring1][S] |
Cn1cnc(C=C2C[C@H]3CNC[C@@H](C2)C3)c1 | 1,900,643,941 | [C][N][C][=N][C][Branch1][P][C][=C][C][C@H1][C][N][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=C][Ring1][#C] |
CC(C)[C@@H]1C[C@](Oc2cncc(Br)c2)(C(=O)O)CCO1 | 2,145,021,454 | [C][C][Branch1][C][C][C@@H1][C][C@][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][Ring1][P] |
C[C@@H](CCCNC(=O)Cc1cccc(C(F)F)c1)NC(=O)C(F)F | 1,280,779,339 | [C][C@@H1][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
Cc1ccccc1CC(=O)N1C[C@H]2C(CNC(=O)C(N)=O)[C@@H]2C1 | 1,718,343,390 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C@@H1][Ring1][#Branch2][C][Ring1][=N] |
CC[C@@H]1C[C@@H](NC(=O)N2CCC(CN(C)C(C)C)CC2)CCO1 | 581,423,211 | [C][C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][N][C][C][O][Ring2][Ring1][Branch1] |
CCCn1nccc1[C@@H](O)[C@@H](N)c1ccc(F)cc1Br | 2,198,461,976 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] |
COC(=O)CC[C@@H]1CC[C@H](C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)OC[C@@H]2C)O1 | 1,523,268,178 | [C][O][C][=Branch1][C][=O][C][C][C@@H1][C][C][C@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][C][C@@H1][Ring1][S][C][O][Ring2][Ring1][Branch2] |
C[C@H](CC(=O)N[C@@H](c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F)n1ccnc1 | 1,435,348,055 | [C][C@H1][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][=C][N][=C][Ring1][Branch1] |
COc1ccccc1C1(NC(=O)NCCc2cncc(C)n2)CCC1 | 1,645,972,342 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][C][Ring1][P] |
Cc1ccccc1[C@H](C)CC(=O)N1CC[C@](C)(NC(=O)C(F)F)C1 | 1,400,852,890 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][N] |
COC(=O)c1cc(C)nc(N[C@H]2CCOC2)c1 | 2,253,228,817 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][=N] |
Cn1ncc2cc(NC3[C@H]4CNC[C@H]34)ccc21 | 2,008,605,828 | [C][N][N][=C][C][=C][C][Branch1][N][N][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][Ring1][Branch1][=C][C][=C][Ring1][=N][Ring1][S] |
C[C@@H]1OCC[C@]12CN(C(=O)C(=O)NC[C@]1(C)CCN(Cc3ccccc3)C1)C[C@@H](C)O2 | 809,591,901 | [C][C@@H1][O][C][C][C@][Ring1][Branch1][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
CCn1cnc(C(=O)N[C@@]2(CBr)CCC[C@H](C)C2)c1 | 2,088,032,213 | [C][C][N][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@][Branch1][Ring1][C][Br][C][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][P] |
Cc1cccc(CCCNCCCN(C)C(=O)[C@H]2CCO[C@H]2C)c1 | 1,483,499,760 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CC[C@H]1[C@@H](N(C)[C@H]2CCCOC2)CC[C@H]1N | 1,984,350,732 | [C][C][C@H1][C@@H1][Branch1][=N][N][Branch1][C][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][N] |
O=C(O)[C@H](CNS(=O)(=O)N1CC[C@H](O)C1)C1CCCC1 | 1,914,131,655 | [O][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
Cn1ccc(CSc2nnc(NCCc3cccs3)s2)n1 | 357,087,210 | [C][N][C][=C][C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=N][=N][Ring2][Ring1][Ring2] |
NCCSCc1cc2c(cc1N)OCCO2 | 1,990,284,226 | [N][C][C][S][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][C][O][Ring1][=Branch2] |
CC(C)C(=O)NCc1cc(C2CC2)no1 | 887,273,769 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC2(CC[C@@H]2N[C@H]2C[C@H](n3cccn3)C2)C1 | 2,009,508,204 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][C@@H1][Ring1][Ring2][N][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][P] |
CN(C(=O)C(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCCO1)[C@H]1CCS(=O)(=O)C1 | 425,999,992 | [C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1ccc(NC(=O)C(=O)NNC(=O)[C@@H]2CCCO2)cc1C | 270,632,825 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C] |
CCN1CCC[C@H]1Cn1c(-c2ccc(OC)c(OC)c2)nnc1N1C[C@@H](C)OC(C)(C)C1 | 1,710,238,828 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] |
CNC(=O)c1cccc(NC(=O)[C@H](C)N2CCC(O)(CNC(=O)OC(C)(C)C)CC2)c1 | 1,195,298,947 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][=C][Ring2][Ring1][O] |
CC(C)[S@](=O)NCC[C@@H]1CCC[C@H](N)C1 | 1,934,948,082 | [C][C][Branch1][C][C][S@][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
CO[C@H]1C[C@H](CC(=O)O)N(Cc2sc(C)nc2C(F)(F)F)C1 | 565,112,441 | [C][O][C@H1][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][Branch2][Ring1][Ring2][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2] |
CCO[C@H](C)[C@H](N)Cc1nccn1C(C)C | 699,709,975 | [C][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C] |
CC(=O)N[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)c3ncc(Cl)cn3)CC2)CC1 | 1,837,359,211 | [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][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CC[C@H](CNC(=O)[C@@H]1CCCC(F)(F)C1)NCc1ccccn1 | 1,378,298,828 | [C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCCN[C@H](CC1CS(=O)(=O)C1)[C@H](O)c1ncnn1C | 2,153,278,638 | [C][C][C][N][C@H1][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=N][C][=N][N][Ring1][Branch1][C] |
O=C(O)[C@@H]1CC[C@H]1NC1(CCO)CCCC1 | 687,329,874 | [O][=C][Branch1][C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Branch2] |
CCN(CCCN)C(=O)[C@H]1C[C@@H]1c1ccccc1 | 161,399,046 | [C][C][N][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@H](C)C[S@](=N)(=O)CCN1CCC[C@@H]1C | 2,243,673,804 | [C][O][C@H1][Branch1][C][C][C][S@][=Branch1][C][=N][=Branch1][C][=O][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C] |
C[C@@H]1C[C@@H](C(=O)OCC2CCN(C)CC2)N(C(=O)OC(C)(C)C)C1 | 1,851,706,917 | [C][C@@H1][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CCn1nnnc1[C@@H](N)Cc1ccc(C)c(C)c1 | 2,075,431,361 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
CCC[C@@H]1C[C@@H]1C(=O)NC1(C(=N)NO)CCC1 | 2,022,360,428 | [C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][C][C][Ring1][Branch2] |
C[C@H](C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2CCSCC2)[nH]n1)N1C[C@H]2C[C@@H]2C1 | 1,819,286,852 | [C][C@H1][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][S][C][C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring2][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCOC1CC(CC(=O)N2CC[C@@H](CNCCc3ccccc3)C2)C1 | 1,267,055,404 | [C][C][O][C][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
CO[C@]1(CN[C@H](C2CC2)[C@@H]2CNCCO2)CCS(=O)(=O)C1 | 925,827,018 | [C][O][C@][Branch2][Ring1][Ring1][C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][C][N][C][C][O][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][Ring1] |
C[C@@H]1C[C@@H](N)CN1Cc1cnc(C(F)(F)F)o1 | 2,302,995,625 | [C][C@@H1][C][C@@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2] |
C/C=C(/C)C(=O)N[C@@H]1CCC[C@H](NC(=O)c2cnn(C(C)(C)C)c2)C1 | 1,701,391,367 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring2][Ring1][C] |
NCCSCC(=O)NCC[C@@]12CCC[C@H]1C2 | 1,985,480,987 | [N][C][C][S][C][C][=Branch1][C][=O][N][C][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C[C@H]1CN(Cc2ccccc2)C[C@@H](C)N(CC=Cc2ccccc2)C1 | 1,973,678,107 | [C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
COc1cc(Br)ccc1NS(=O)(=O)N1CCCCC1 | 712,370,253 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
CC(C)(C(=O)N1CCC=C[C@H]1CN)C1CC1 | 1,985,661,403 | [C][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C@H1][Ring1][=Branch1][C][N][C][C][C][Ring1][Ring1] |
Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(C)c1 | 102,128,640 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][S] |
COCCNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCO[C@@H](C(C)C)C2)cc1Cl | 537,906,174 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][Cl] |
CO[C@H](CN[C@H]1COC[C@H]1C)C1CCCC1 | 692,949,955 | [C][O][C@H1][Branch1][O][C][N][C@H1][C][O][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1] |