smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(Cc1cccc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1)C(C)=O | 30,494,256 | [C][C][N][Branch2][Ring2][N][C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C][Branch1][C][C][=O] |
Cc1cc(NC(=O)C(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n(C(C)(C)C)n1 | 606,029,362 | [C][C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][=C] |
C=CCNC(=O)NC(C)(C)C(=O)N1C[C@H]2CC[C@H]1[C@H](NCC#N)C2 | 1,205,008,122 | [C][=C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][#Branch2] |
CC1=C(C)C[C@H](C(=O)NC2(CNC(=O)c3cc(C)sn3)CC2)CC1 | 1,535,231,749 | [C][C][=C][Branch1][C][C][C][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][N][=Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
COC(=O)[C@H]1CN(S(=O)(=O)[C@H]2CNC[C@H]2OC)C[C@H]1C | 1,922,716,826 | [C][O][C][=Branch1][C][=O][C@H1][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][N][C][C@H1][Ring1][Branch1][O][C][C][C@H1][Ring1][#C][C] |
Cc1cc(C#N)nc(N2CC[C@](O)(CNC(=O)[C@H]3CCCCO3)C2)n1 | 1,111,072,558 | [C][C][=C][C][Branch1][Ring1][C][#N][=N][C][Branch2][Ring1][O][N][C][C][C@][Branch1][C][O][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring1][S][=N][Ring2][Ring1][Branch2] |
CCC(C)=CC[C@@H](O)CN(C(=O)OC(C)(C)C)C1CCCCC1 | 1,900,872,451 | [C][C][C][Branch1][C][C][=C][C][C@@H1][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@@H]1C[C@@H]1CC(=O)NC[C@@](C)(O)CCOC | 2,303,564,890 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][C][O][C][C][O][C] |
N#CCN1C[C@H]2C[C@H](NC(=O)c3cnc4[nH]cnc4c3)C[C@H]1C2 | 1,047,077,012 | [N][#C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][C] |
COCc1ocnc1C(=O)c1ccccn1 | 1,981,508,129 | [C][O][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
C[C@@H]1C[C@H](C(=O)NC[C@H]2CCC[C@@H]2O)CCO1 | 345,288,359 | [C][C@@H1][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][O][Ring1][S] |
CN(Cc1ccsn1)C[C@@H]1[C@H]2CCNC[C@@H]21 | 721,051,749 | [C][N][Branch1][=Branch2][C][C][C][=C][S][N][=Ring1][Branch1][C][C@@H1][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][Ring1][#Branch1] |
Cc1nc(C)c([C@@H](O)[C@]2(C)C=CCCN2)nc1C | 2,223,128,770 | [C][C][=N][C][Branch1][C][C][=C][Branch1][S][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][=C][C][C][N][Ring1][#Branch1][N][=C][Ring1][S][C] |
Cc1cccc(CN(C)C[C@H](O)CN(C)C(=O)C(C)(C)C2CC2)c1 | 1,423,519,815 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
CCCc1[nH]ccc1C(=O)N[C@H]1CCN(C[C@H](OCC)C2CC2)C1 | 1,389,496,313 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][C@H1][Branch1][Ring2][O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N] |
O=C(c1cccn2cncc12)N1CCO[C@]2(CCN(C(=O)c3cnc4ncccn34)C2)C1 | 1,777,934,812 | [O][=C][Branch1][=C][C][=C][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][N][C][C][O][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
c1ccc(CCNCC2C[C@@H]3CC[C@H](C2)N3)nc1 | 903,925,585 | [C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][N][=C][Ring2][Ring1][C] |
C[C@H](CC1=CCCCC1)N[C@H]1CCCN(C(=O)OC(C)(C)C)C12CC2 | 2,070,839,836 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Ring1][Ring1] |
CCNCc1ccc(O[C@H]2C[C@@H](N(C)C)C2)nc1 | 2,063,746,313 | [C][C][N][C][C][=C][C][=C][Branch1][#C][O][C@H1][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=C] |
N[C@@H]1CC[C@@H]1COC[C@H](O)c1cccc(F)c1 | 2,213,360,623 | [N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
C[C@H](O)CN(C[C@H](O)c1ccc(Br)cc1)C(C)(C)C | 2,272,528,531 | [C][C@H1][Branch1][C][O][C][N][Branch1][P][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)n1cnc(N2C[C@@H]3CNC[C@@H]3C2)c1 | 1,977,754,342 | [C][C][Branch1][C][C][N][C][=N][C][Branch1][=N][N][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][=C][Ring1][=N] |
C[C@H](NC[C@@H](C)N(C)C(=O)c1ccc[nH]1)c1nc(C(C)(C)C)no1 | 1,401,198,641 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2] |
CC(C)(C)OC(=O)CN1[C@H]2CC[C@H]1CC(O)C2 | 107,925,484 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2] |
CCOC[C@H]1CCCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2ccnc2C)C1 | 1,766,455,776 | [C][C][O][C][C@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2] |
NC[C@@H]1CCC[C@H](CN2CCC(F)(F)C2=O)C1 | 1,908,485,683 | [N][C][C@@H1][C][C][C][C@H1][Branch1][S][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=O][C][Ring1][#C] |
CC=C[C@H](C)N[C@@H](C)C[C@@H]1CCC(=O)N1 | 1,932,219,926 | [C][C][=C][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CC(C)(NC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1)C(F)F | 684,262,010 | [C][C][Branch1][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][=N][C][Branch1][C][F][F] |
CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)CN(C)CC(C)(C)O)C2=O)cc1 | 734,149,525 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][/S][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][O] |
CC1(C2CCN(C(=O)C(=O)N[C@@H]3[C@H]4COC[C@H]43)CC2)OCCO1 | 1,346,556,373 | [C][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][Ring1][P][O][C][C][O][Ring2][Ring1][=Branch1] |
COC(C)(C)CN1CCC[C@@]12CCCNC2 | 1,985,474,651 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][C@@][Ring1][Branch1][C][C][C][N][C][Ring1][=Branch1] |
CSc1ccc(-c2cn3cc(Br)c(C)cc3n2)cc1 | 136,549,672 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][C][Ring1][Branch2][=N][Ring1][O][C][=C][Ring1][P] |
CC(C)[C@@H](N)C(=O)NCC1C[C@H](C)O[C@@H](C)C1 | 724,269,914 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
CC1(C)CCCN[C@H]1CNC(=O)c1cc(N)ccc1Br | 2,191,889,559 | [C][C][Branch1][C][C][C][C][C][N][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Br] |
COc1ccc([C@@H](C)O)c(O[C@@H](C)[C@H](C)O)c1 | 122,148,983 | [C][O][C][=C][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][=C][Ring1][#C] |
CN(CCCN1CC[C@H]1CF)C1CC1 | 1,890,831,753 | [C][N][Branch1][N][C][C][C][N][C][C][C@H1][Ring1][Ring2][C][F][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCC2(CC1)CN([C@@H]1CNC3(CCCC3)C1)C2 | 2,044,705,157 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][S][C@@H1][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][#C] |
C(CN[C@@H]1CNC12CCC2)COC1CCC1 | 1,988,283,326 | [C][Branch1][=C][C][N][C@@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][O][C][C][C][C][Ring1][Ring2] |
O[C@@H](C[C@@H]1CC12CC2)[C@@H]1[C@@H]2CC[C@H]1NC2 | 1,959,814,998 | [O][C@@H1][Branch1][O][C][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C@@H1][C@@H1][C][C][C@H1][Ring1][Branch1][N][C][Ring1][=Branch1] |
CN(CC[C@H]1CCOC1)[C@@]1(CN)CCC1(C)C | 2,019,603,499 | [C][N][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C@@][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
COc1nscc1[C@H](O)c1ccnc(F)c1 | 2,211,830,256 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] |
C[C@@H]1OCC[C@H]1C[C@@H](O)c1cscn1 | 1,884,936,562 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][=C][S][C][=N][Ring1][Branch1] |
CCS(=O)(=O)C[C@H](C)N(C)c1nnc(-c2ccccc2C)n1C[C@@H]1CCC[C@@H](O)C1 | 1,314,514,684 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
CC[C@H](N)CCC(=O)N[C@H]1CSC[C@H]1C | 397,983,244 | [C][C][C@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][N][C@H1][C][S][C][C@H1][Ring1][Branch1][C] |
COc1ncc(Br)cc1CNC(=O)NCCNc1ncccc1C(F)(F)F | 1,684,076,065 | [C][O][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC(=O)NCc1ccc(C(=O)N[C@H]2CCN(C(=O)[C@@H](C)C#N)[C@H]2C)o1 | 1,020,535,885 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C@H1][Ring1][O][C][O][Ring2][Ring1][Ring2] |
CCc1cc([C@@H](O)C2CCOCC2)n(CC)n1 | 136,080,581 | [C][C][C][C][=C][Branch1][=N][C@@H1][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1][N][Branch1][Ring1][C][C][N][=Ring1][#C] |
O=C(N[C@H]1c2ccccc2C[C@@H]1O)c1cccc(C(=O)c2ccco2)c1 | 1,469,666,914 | [O][=C][Branch1][S][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=N] |
CC[C@H](C(N)=O)N(C)C[C@H](O)CN(C)C(=O)c1ncccc1O | 1,369,497,368 | [C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] |
C[C@H](N[C@H]1CCC[C@@H](N(C)C)C1)C(C)(C)N | 1,991,751,073 | [C][C@H1][Branch1][P][N][C@H1][C][C][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][N] |
CCN[C@@H]1COC[C@H]1CN1Cc2ccccc2C1 | 90,494,830 | [C][C][N][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
CC(C)(N)CCOCc1nc(C2CC2)no1 | 686,912,293 | [C][C][Branch1][C][C][Branch1][C][N][C][C][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] |
Cc1occc1C(=O)NC1CCN(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)CC1 | 589,655,318 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
C=C(Cl)CN(C)CCN(C)C(=O)c1ccnc2ccnn12 | 1,367,515,167 | [C][=C][Branch1][C][Cl][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CC[C@@H](C)CC(=O)N1CCCC[C@H]1CNCc1cccc(OC)n1 | 1,370,924,708 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2] |
CCNCc1nnc(N2C[C@@H]3C[C@@H]3[C@H]3C[C@H]32)o1 | 2,005,807,799 | [C][C][N][C][C][=N][N][=C][Branch1][#C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2][O][Ring1][=N] |
C[C@@H](CN(C)c1ccc(C#N)nc1)NC(=O)c1ccccc1O | 1,108,867,274 | [C][C@@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
COCC[C@@H](OC(=O)CCCN(C)C1=NS(=O)(=O)c2ccccc21)c1ccccc1 | 752,592,614 | [C][O][C][C][C@@H1][Branch2][Ring1][S][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCn1cnnc1C=C1CCN[C@@H]2C[C@H]12 | 1,894,018,321 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][C][N][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
CN1CCC[C@H](CN(C)c2cc(Br)cc(F)c2CN)C1 | 2,163,693,110 | [C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][N][C][Ring2][Ring1][Ring1] |
CON(C)C(=O)CNC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 | 1,636,283,037 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] |
C=C1CC(C)(C(=O)N2CC[C@@H](NC(=O)c3cncn3C)C2)C1 | 941,362,414 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Branch1] |
COc1nscc1[C@H](N)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C | 1,958,388,344 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC=C[C@H](C)NS(=O)(=O)[C@H]1CC[C@H](CO)C1 | 1,975,663,810 | [C][C][=C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1] |
CN(C)C(=O)CNCCN(C)C(=O)c1nc[nH]c2nccc1-2 | 1,713,610,833 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][NH1][C][=N][C][=C][C][=Ring1][=Branch2][Ring1][Branch1] |
O=C(NC[C@H]1CCCCO1)C(=O)N1CC(F)(F)C[C@@H]1CO | 1,117,111,799 | [O][=C][Branch1][O][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Ring1][#Branch1][C][O] |
Nc1c(N[C@H]2CNCC23CC3)cccc1C(=O)O | 2,071,689,102 | [N][C][=C][Branch1][=N][N][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=C][C][=C][Ring1][=C][C][=Branch1][C][=O][O] |
Cc1cn(C)nc1C(=O)NC/C=C/CNCc1ccccc1C(C)C | 1,732,853,345 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1cc(NC(=O)[C@@H]2C[C@@H]2[C@H](C)N)cs1 | 1,962,390,183 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][C][N][=C][S][Ring1][=C] |
COC[C@@H](C)OC(=O)[C@@H]1CCCc2n[nH]cc21 | 757,889,343 | [C][O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][=Branch2] |
CC(=O)NCCCn1c(Cc2ccsc2)nnc1N1CC=C(c2ccc(O)cc2)CC1 | 1,596,737,724 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][=N][N][=C][Ring1][O][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] |
CC(C)[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(CCCO)C(C)C | 2,010,193,309 | [C][C][Branch1][C][C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C] |
CCCCNC[C@@H]1CN(C(=O)c2ccc3nc(O)oc3c2)C[C@@H]1C | 1,716,997,314 | [C][C][C][C][N][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C@@H1][Ring1][P][C] |
CN(C[C@H]1C[C@@H]2CC[C@H](C1)O2)c1cc[nH]c(=N)c1 | 2,061,017,435 | [C][N][Branch1][S][C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1] |
CN=c1ccc(CN2CCC[C@@H]3C[C@H]32)c[nH]1 | 1,916,894,417 | [C][N][=C][C][=C][C][Branch1][=N][C][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][=C][NH1][Ring1][=C] |
C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@@H]1CC[C@@H]2CNC[C@H]2C1 | 1,946,732,368 | [C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Ring1][=C][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@H](C[C@@H](C)C(F)(F)F)N=c1nn[nH]n1C | 1,983,946,850 | [C][C@H1][Branch1][=C][C][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][N][=N][NH1][N][Ring1][Branch1][C] |
CCC[C@@H]1SCCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1N(C(=O)OC)C2 | 819,290,316 | [C][C][C][C@@H1][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] |
C[C@@H]1OCC[C@H]1C[C@@H](N)C1CSC1 | 1,881,997,687 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][C][N][C][C][S][C][Ring1][Ring2] |
NC1(CC(=O)NC[C@@H]2CC[C@@H]3C[C@H]3C2)CCC1 | 403,220,528 | [N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C][C][Ring1][S] |
CCN(C(=O)c1ccnc(OC)n1)C1CN(C(=O)C#CC(C)C)C1 | 1,080,173,177 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][C][C][Ring1][O] |
CN1CCC(CC(=O)NC[C@H](O)CNCc2ccccc2C#N)CC1 | 1,406,270,691 | [C][N][C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Branch2] |
CCn1ncc(OC)c1[C@H](NN)[C@H]1C[C@@H]1CF | 2,016,772,338 | [C][C][N][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C@H1][Branch1][Ring1][N][N][C@H1][C][C@@H1][Ring1][Ring1][C][F] |
CCc1cc(CNc2nc(Br)ccc2OC)n(C)n1 | 1,877,228,407 | [C][C][C][C][=C][Branch1][S][C][N][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][N][Branch1][C][C][N][=Ring1][P] |
Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1 | 175,567,982 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(c1cccnn1)N1CCC(CCNC[C@@H]2C[C@H]3CC[C@H]2C3)CC1 | 1,698,702,133 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][N][C][C][C][Branch1][S][C][C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][P] |
O=C(N[C@H]1C[C@H]1CO)[C@@H]1CCc2ccccc2C1 | 2,308,570,149 | [O][=C][Branch1][=Branch2][N][C@H1][C][C@H1][Ring1][Ring1][C][O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
CC(C)C(CNCCNCCO)C(C)C | 1,961,003,566 | [C][C][Branch1][C][C][C][Branch1][=Branch2][C][N][C][C][N][C][C][O][C][Branch1][C][C][C] |
F[C@@H]1CN[C@@H](CN[C@H]2CCC3(CCC3)C2)C1 | 1,977,373,534 | [F][C@@H1][C][N][C@@H1][Branch1][P][C][N][C@H1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][Ring1][#C] |
CCc1nc(C(=O)N[C@@H]2CNC[C@H]2C#N)nn1-c1ccccc1F | 834,488,798 | [C][C][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][#N][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1c(NC(=O)NNC(=O)Cc2ccccc2F)noc1-c1ccccc1F | 788,843,174 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][C][=Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC[C@H](C)N1CCN(C(=O)CN(C)c2nc3ccc(OC(F)(F)F)cc3s2)C(=O)C1 | 1,856,408,922 | [C][C][C@H1][Branch1][C][C][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch2] |
CNC1CN(C(=O)c2cc(C)cc(C)c2C)C1 | 2,024,046,936 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C] |
C[C@H](CNC(=O)NCCn1cnc(C(=O)O)c1)[S@@](C)=O | 231,634,411 | [C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][S@@][Branch1][C][C][=O] |
CC(=O)c1cccc(O[C@H](C)C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)c1 | 521,022,271 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][=C][S][Ring1][N][=C][Ring2][Ring1][Branch2] |
Cc1coc(C(=O)NC[C@H](O)CN[C@@H]2CCc3ccc(Cl)cc32)c1 | 1,420,166,195 | [C][C][=C][O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C@@H1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] |
COC(=O)N[C@@H](CC(C)C)C(=O)OCC12CCC(C)(CC1)OC2 | 1,649,247,692 | [C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][O][C][Ring1][=Branch2] |
COC(=O)c1cccc(OCCN2CC[C@]3(C)[C@@H](C2)C3(F)F)c1 | 298,279,536 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch1][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] |
CC[C@H](CC(=O)O)N1CCC[C@H](CN(C)C)C1 | 405,127,328 | [C][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][C][C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][#Branch2] |
C1CC(C2(OC[C@@H]3[C@H]4CNCC[C@H]43)COC2)C1 | 2,298,669,953 | [C][C][C][Branch2][Ring1][=Branch1][C][Branch1][=C][O][C][C@@H1][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][O][C][Ring1][=N][C][Ring1][P] |