smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCOCc1noc(C[C@@]23CC[C@@H]2CNC3)n1 | 2,026,353,156 | [C][C][O][C][C][=N][O][C][Branch1][=N][C][C@@][C][C][C@@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1][=N][Ring1][=N] |
Cc1ccc(CCC(=O)N[C@H]2C[C@H]2C(=O)O)cc1 | 2,039,780,655 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Ring1][P] |
CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](CNC(=O)NC1(C(F)F)CCCC1)OC2=O | 1,676,214,626 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Branch2][O][C][Ring2][Ring1][Ring2][=O] |
CC[C@H](O)CC(=O)OCC(=O)N[C@H](c1cccs1)C(C)(C)C | 837,812,499 | [C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCC(CC)N[C@]1(C(=O)O)CCC12CC(N)C2 | 2,305,704,734 | [C][C][C][Branch1][Ring1][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1][C][C][Branch1][C][N][C][Ring1][Branch1] |
CCC[C@@](CCOC)(C(=O)O)C(=O)OCC | 135,987,633 | [C][C][C][C@@][Branch1][Branch1][C][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C] |
NNc1ncc(Cl)c(C(=O)N2C[C@H](CO)C[C@@H]2CO)n1 | 2,146,128,390 | [N][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][C][C@@H1][Ring1][#Branch1][C][O][=N][Ring2][Ring1][C] |
CNS(=O)(=O)NC1CCN(C(=O)CN2CC[C@@H](C)C2)CC1 | 568,880,069 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
CCC(=O)CN1CC(SC(F)F)C1 | 1,883,496,911 | [C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][Ring1][Branch2] |
CC(C)C(=O)N(C)CCN(C(=O)c1cccc2nsnc12)C(C)C | 1,396,118,155 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][C] |
Cn1c([C@H]2[C@@H](C(=O)O)C2(C)C)nc2cccnc21 | 85,404,921 | [C][N][C][Branch1][P][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] |
CO[C@@H]1CC[C@@H]1CN(C)[C@]1(C(=O)O)CC[C@@H]1C | 2,305,408,303 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][#Branch1][C] |
CO[C@@H]1CN(C[C@@H](C)CNC(C)C)CC1(C)C | 1,944,715,951 | [C][O][C@@H1][C][N][Branch1][=N][C][C@@H1][Branch1][C][C][C][N][C][Branch1][C][C][C][C][C][Ring1][=N][Branch1][C][C][C] |
CCn1nccc1C(=O)N1CC[C@H](N=c2cc(C)[nH]cc2C#N)C1 | 1,058,860,441 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][=C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][#Branch1][C][#N][C][Ring1][#C] |
C[C@H](NC(=O)N1CC[C@@H]2CN(C)C[C@@H]21)[C@@H]1CN(C)CCN1C | 1,773,547,382 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][C@@H1][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C] |
COC[C@]1(C)C[C@@H]1Nc1ncccc1C(N)=O | 2,248,651,304 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] |
O=C1CC[C@H](C(=O)NC2CCN(C3CCN(C(=O)C4(C(F)(F)F)CCC4)CC3)CC2)N1 | 1,834,587,501 | [O][=C][C][C][C@H1][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][S][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][N][Ring2][Ring1][=C] |
Brc1nccc(O[C@H]2CCOC2)n1 | 1,882,552,343 | [Br][C][=N][C][=C][C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][=N][Ring1][N] |
CCN(C[C@H](O)C(F)(F)F)C(=O)C=Cc1ccc(O)c(O)c1 | 2,310,355,438 | [C][C][N][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] |
CC/C=C\CCN[C@H](C)CNC(=O)c1cc(C(F)(F)F)nn1C | 1,265,779,252 | [C][C][/C][=C][\C][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C] |
CC[C@H](CC(=O)NC[C@@H]1CCN1Cc1cnc(C)nc1)C(C)(C)C | 1,401,935,295 | [C][C][C@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
NC[C@H](N1C[C@H]2C[C@@H](C1)C2)[C@]12CCC[C@@H]1C2 | 1,992,366,914 | [N][C][C@H1][Branch1][=C][N][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Branch1][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C#CCCCC(=O)N[C@H]1CCN(C(=O)C2CCOCC2)[C@@H](C)C1 | 1,074,960,060 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][#C] |
CC[C@@H](C)[C@](C)(O)Cn1c(CC2CC2)nnc1N1CCC(CNS(C)(=O)=O)CC1 | 1,545,268,686 | [C][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N] |
Cc1cc(C(=O)N[C@H](C)CCCCNC(=O)/C=C\c2ccco2)on1 | 1,572,726,584 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring2][Ring1][Branch2] |
CO[C@H](C)C(=O)N[C@H](CNC(=O)CCc1cn(C)nn1)C1CC1 | 1,397,045,570 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCc1nc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)CCN3C(=O)C=CC3=O)[nH]n2)co1 | 1,819,893,008 | [C][C][C][=N][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][NH1][N][=Ring2][Ring1][=Branch1][=C][O][Ring2][Ring1][=C] |
Cc1nc(-c2ccccc2Br)sc1[C@H](C)OC(=O)c1ccc2cc[nH]c2n1 | 764,777,318 | [C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][S][C][=Ring1][N][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] |
COc1nccc([C@@H]2CCNC(=O)C2)c1F | 1,952,520,182 | [C][O][C][=N][C][=C][C][Branch1][N][C@@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=N][F] |
CC[C@H](CNC(=O)C[C@H]1CC=CCC1)NC(=O)Cc1occc1C | 1,285,083,236 | [C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=Ring1][Branch1][C] |
COC1(C)CN(c2c(Br)cccc2CNC2CC2)C1 | 402,947,805 | [C][O][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][C][Ring1][Ring1][C][Ring1][P] |
CN[C@H](C[C@@H]1[C@H](C)C1(F)F)[C@H]1CCOCCN1C(=O)OC(C)(C)C | 2,248,999,122 | [C][N][C@H1][Branch1][=C][C][C@@H1][C@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C@H1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)C(=O)N[C@]1(CNC(=O)c2cc3c([nH]2)CCC3)CCCC[C@@H]1C | 1,409,535,668 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][C] |
COC[C@](C)(NC1CC(C2CCC2)C1)C(=O)O | 2,306,568,071 | [C][O][C][C@][Branch1][C][C][Branch1][S][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][=Branch1][C][=O][O] |
CCNC[C@@H](C)CN1CC(C(C)(F)F)C1 | 1,931,489,400 | [C][C][N][C][C@@H1][Branch1][C][C][C][N][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][Branch2] |
C[C@H](N)CCCNC(=O)[C@@]12C=C[C@@H](CC1)C2 | 1,980,485,870 | [C][C@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=O][C@@][C][=C][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
COc1ccc(OC)c([C@H]2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)c1 | 510,882,368 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring1][=C][=C][Ring2][Ring1][=C] |
NS(=O)(=O)C[C@H]1CCCN(S(=O)(=O)c2cc(F)c(Br)cc2F)C1 | 573,427,908 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][Ring2][Ring1][C] |
COC(=O)C1(c2ccc(S(=O)(=O)NCCN3C(=O)COc4ccccc43)cc2)CC1 | 1,319,844,953 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] |
Cc1ccc(/C=C\C(=O)N2CCC[C@H](c3nncn3C3CC3)C2)cn1 | 1,293,051,369 | [C][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][\C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C][C][=N][Ring2][Ring1][Branch2] |
CS[C@H]1C[C@@H](C(=O)N2CC[C@@]2(C)[C@H](C)O)C1 | 1,899,762,075 | [C][S][C@H1][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@@][Ring1][Ring2][Branch1][C][C][C@H1][Branch1][C][C][O][C][Ring1][=C] |
CC(C(=O)NC/C=C/CNC(=O)CO[C@@H]1CCC[C@@H](C)C1)=C1CCC1 | 1,738,505,776 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][O][C@@H1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][C][C][Ring1][Ring2] |
O=S(=O)(NCC[C@@H]1C[C@H]1C(F)(F)F)c1cccnc1Cl | 2,185,212,651 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl] |
Cn1ccc([C@](C)(N)c2cn(C(F)F)cn2)n1 | 2,248,763,557 | [C][N][C][=C][C][Branch2][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][N][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=N][Ring1][Branch2][=N][Ring1][S] |
COC1([C@@H](NC(=O)OC(C)(C)C)C(=O)c2cccnc2N)CCCC1 | 2,052,485,600 | [C][O][C][Branch2][Ring1][#C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring2][Ring1][#Branch1] |
CO[C@@H]1[C@H](C)[C@H](NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C1(C)C | 1,435,673,858 | [C][O][C@@H1][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch2][Branch1][C][C][C] |
CC(C)CCNC[C@H](NC(=O)c1c(C(F)(F)F)cnn1C)C1CC1 | 1,699,601,314 | [C][C][Branch1][C][C][C][C][N][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Ring1][=Branch2][C][C][C][C][Ring1][Ring1] |
C[C@H](NCC[C@@H]1CC[C@H](N)C1)[C@H]1CCOC1 | 382,153,930 | [C][C@H1][Branch1][=C][N][C][C][C@@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
C[C@@H]1CN(c2nnc([C@H]3CCCCO3)n2C[C@H]2CCCN2S(C)(=O)=O)CC(C)(C)O1 | 1,763,125,756 | [C][C@@H1][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C@H1][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=N] |
C=C1CC(C)(C(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)C2CC(=O)NC(=O)C2)C3)C1 | 947,995,985 | [C][=C][C][C][Branch1][C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][#C][C][Ring2][Ring1][Branch2] |
Cc1ncccc1[C@H](N)[C@H](O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C | 2,318,832,383 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(CCNCc1ccc(COC)cc1)C(=O)c1ccc(C)o1 | 1,716,205,783 | [C][C][N][Branch2][Ring1][C][C][C][N][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
CCC1(C[C@H](NC)[C@@]2(O)C=C[C@H](OC)C2)CC1 | 2,019,012,939 | [C][C][C][Branch2][Ring1][Branch1][C][C@H1][Branch1][Ring1][N][C][C@@][Branch1][C][O][C][=C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][C][C][Ring1][#C] |
Cc1ncncc1C(=O)N(CCO)CCNc1ccc(C#N)nc1 | 1,111,445,079 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2] |
CC[C@H](N)[C@@](O)(c1cnsc1)C(F)(F)F | 405,016,555 | [C][C][C@H1][Branch1][C][N][C@@][Branch1][C][O][Branch1][Branch2][C][C][=N][S][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NC/C=C/CNC[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 | 1,699,348,161 | [O][=C][Branch2][Ring1][Ring1][N][C][/C][=C][/C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@H1][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][Ring1][Branch2] |
C[C@@H](C#N)C(=O)NCCN(C)C(=O)c1ccc(N(C)C)cc1 | 1,431,482,196 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
CO[C@H]1CCC[C@@H]1C(=O)N(C)CCNCCOc1cc(C)ccc1C | 1,567,519,790 | [C][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] |
COC[C@H](C)C(=O)OC[C@@]1(C)CCCO1 | 177,257,218 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1] |
CC1(C)C[C@@H](C(=O)O)CN1C[C@@]1(C)CCNC1 | 2,009,537,006 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Ring1][=Branch2][C][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1] |
CC/C(C)=C\C(=O)N[C@@H](CNC(=O)c1ccnc(F)c1)C(C)(C)C | 1,681,022,628 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
O=C(CCc1ccc(F)cc1)N1CCOC1=O | 1,849,462,087 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][Ring1][Branch1][=O] |
CC[C@H](C)NCc1c(Br)cccc1N(C)[C@@H](C)C(C)C | 2,240,057,289 | [C][C][C@H1][Branch1][C][C][N][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C] |
NNc1cc(N2[C@H]3CCC[C@H]2CC(O)C3)ccn1 | 1,922,779,947 | [N][N][C][=C][C][Branch1][P][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][O][C][Ring1][=Branch2][=C][C][=N][Ring1][S] |
C[C@H](N[C@H](C)[C@@H]1CCN(Cc2ccccc2)C1)[C@@H]1C[C@H]2[C@@H](C1)C2(C)C | 2,032,372,122 | [C][C@H1][Branch2][Ring1][Branch2][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C] |
COC(=O)[C@H](C[C@@H]1CCCOC1)NC(=O)c1[nH]c(-c2cccc(C(F)(F)F)c2)nc1C | 1,471,091,286 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C] |
COc1ccccc1[C@@H](NC(=O)CCNS(=O)(=O)c1cccnc1)c1noc(C)n1 | 505,753,799 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] |
C[C@H]1CC[C@@](C)(CNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)C1(C)C | 1,585,769,819 | [C][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] |
CCc1ocnc1C(=O)N(C)[C@@H](C)CNC(=O)C[C@H](C)c1ccco1 | 1,383,054,019 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] |
O=C(CCn1cncn1)NCC#Cc1cccc(C(F)(F)F)c1 | 24,508,278 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] |
Cc1ccc(C(=O)NCCNC(=O)[C@@H]2CC[C@H](C)C2)c(C2CC2)n1 | 1,292,739,916 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] |
C#CCNC(=O)CNC[C@]12CCC[C@H]1CN(C(=O)CC[C@@H](C)OC)C2 | 1,112,320,842 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C@][C][C][C][C@H1][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][O][C][C][Ring1][S] |
Cc1c[nH]c(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2)n1 | 1,944,884,610 | [C][C][=C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][Ring1][=Branch2][=N][Ring1][S] |
COc1ccsc1S(=O)(=O)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1 | 471,315,649 | [C][O][C][C][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] |
O=C(C[C@@H]1C[C@H]1C1CC1)NCC1CCN(C(=O)c2ccns2)CC1 | 1,414,695,732 | [O][=C][Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][S][Ring1][Branch1][C][C][Ring1][=N] |
C#CCN[C@@H]1CN(C(=O)[C@H](C(C)C)N(CC)CC)C[C@@H]1n1ccnn1 | 1,130,057,218 | [C][#C][C][N][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][C][C][C@@H1][Ring1][S][N][C][=C][N][=N][Ring1][Branch1] |
CNC(=O)CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CC[C@@H](C2CC2)C1 | 1,618,787,492 | [C][N][C][=Branch1][C][=O][C][C][N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][=N][N][=C][Ring1][P][N][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C[C@H]1[C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)CCCN1CC1CC1 | 1,700,878,001 | [C][C@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Ring2][Ring1][Ring1][C][C][C][C][Ring1][Ring1] |
O=C(Nc1nccc(Br)n1)c1snnc1C1CCC1 | 2,335,832,973 | [O][=C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][S][N][=N][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@H]2Cc2cccs2)n1CCC1(C)CC1 | 1,751,230,784 | [C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch1][S][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][S][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CN[C@H](c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCCC2 | 41,188,554 | [C][N][C@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2cc(Oc4ccccc4)ccc2CC3)c1 | 587,366,491 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=C][C][=Branch1][P][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][C][C][Ring2][Ring1][O][=C][Ring2][Ring2][C] |
CC(C)NCCOCCN1CCN(Cc2ccccc2)CCC1(C)C | 2,223,452,009 | [C][C][Branch1][C][C][N][C][C][O][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][Branch1][C][C][C] |
CCCC[C@@](C)(F)C(=O)Nc1cc(C)c(S(N)(=O)=O)cc1C | 925,579,934 | [C][C][C][C][C@@][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][C] |
CC(=O)NC1CCN(c2nnc([C@H]3CCCOC3)n2CCOc2cccc(Cl)c2)CC1 | 1,286,917,432 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O] |
CCc1[nH]c(CN[C@@H]2CCO[C@@]3(CCSC3)C2)cc1C(=O)OC | 894,344,985 | [C][C][C][NH1][C][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][O][C@@][Branch1][#Branch1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][=C][C][=Ring1][P][C][=Branch1][C][=O][O][C] |
CC[C@@H](C)C(=O)N[C@H](CNC(=O)c1nccn1CC)C1CCCCC1 | 1,451,784,566 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
Cc1nc(C(=O)C2CC3(CNC3)C2)n2c1CCC2 | 2,057,912,643 | [C][C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][#Branch1][N][C][=Ring1][=C][C][C][C][Ring1][Branch1] |
C#CCSCC(=O)N1CCN(C(=O)c2cccc(O)c2)CC1 | 896,067,544 | [C][#C][C][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CCCN[C@@H]([C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](C)[C@H](C)C(C)C | 1,901,615,237 | [C][C][C][N][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
COCCN1CC[C@@H](NC(=O)C(=O)N(C)CC2(CO)CC2)C1 | 343,896,249 | [C][O][C][C][N][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][Ring2][Ring1][C] |
CN(C)CCOCC(=O)N[C@H]1C[C@@H](NC(=O)Cc2ccc[nH]2)C1 | 1,353,787,598 | [C][N][Branch1][C][C][C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=N] |
NC(=O)[C@@H]1CC[C@H](CCC(=O)N2CCN3C(=O)CC[C@@H]3C2)O1 | 1,417,681,045 | [N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] |
C[C@H](CC1CC1)N1CC[C@@H](C(=O)O)[C@H]1C | 253,031,243 | [C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C] |
CC(C)c1cc(CO[C@@H]2CCOC[C@H]2N)on1 | 1,908,810,098 | [C][C][Branch1][C][C][C][C][=C][Branch1][N][C][O][C@@H1][C][C][O][C][C@H1][Ring1][=Branch1][N][O][N][=Ring1][=C] |
Cn1cc(NC(=O)[C@H]2CCNC23CCCC3)cn1 | 1,968,785,652 | [C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][C][=N][Ring1][P] |
CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)NCC1(N)CCOCC1 | 627,162,043 | [C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][C][C][O][C][C][Ring1][#Branch1] |
Cc1cc(C(=O)[C@@H](O)[C@H]2[C@H]3COC[C@H]32)cnc1C | 2,319,429,436 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=C][N][=C][Ring1][S][C] |
Cc1cn(C)nc1[C@H](OCCCN)c1ccccc1Br | 2,293,589,642 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CNC(=O)CN[C@H]1CN(C(=O)c2cncnc2C)CC1(C)C | 1,425,955,627 | [C][N][C][=Branch1][C][=O][C][N][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=C][Branch1][C][C][C] |