smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](N)CCN[C@@H]1C[C@H]2[C@@H](C1)C2(F)F | 693,351,869 | [C][C@@H1][Branch1][C][N][C][C][N][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@H]1CCC[C@@]1(C)C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 | 1,441,783,755 | [C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][F][=C][Ring1][#C] |
COc1cc([C@@]2(N)C[C@@H]3COC[C@@H]32)c(F)cn1 | 1,948,939,198 | [C][O][C][=C][C][Branch1][#C][C@@][Branch1][C][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][Branch2][=C][Branch1][C][F][C][=N][Ring1][#C] |
CC[C@H](C)c1nnc(N2CC[C@H](C(=O)OC)C2)n1Cc1ccc(OC)c(OC(F)F)c1 | 1,743,626,095 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][N][Ring1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][N] |
C[C@H](Nc1ncnc2c(F)cccc12)c1cccc(S(N)(=O)=O)c1 | 302,809,641 | [C][C@H1][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] |
CC[C@@H]1C[C@H]1CCN(C)C(=O)[C@H]1CCCNC1 | 2,215,386,027 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CCOC(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2)on1 | 448,611,215 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][N][=Ring2][Ring1][Ring2] |
CN(C[C@]12CCC[C@@H]1C2)c1ccnc(CN)n1 | 693,753,417 | [C][N][Branch1][N][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Ring1][C][N][=N][Ring1][Branch2] |
O[C@H](CCNc1cnn(C2CC2)c1)C(F)(F)F | 2,214,140,816 | [O][C@H1][Branch2][Ring1][C][C][C][N][C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CC/C=C(\C)C(=O)N1CC[C@@H]2CN(C(=O)C3(COC)CCC3)CC[C@@H]21 | 1,746,930,540 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][C][Ring1][#Branch1][C][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
CCCCc1noc(CN2C[C@H]3C(CNC(=O)C(N)=O)[C@@H]3C2)n1 | 1,282,874,286 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][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][=N][Ring2][Ring1][Ring1] |
CCC1(C(=O)NCCCN(C(=O)Cc2ccc[nH]2)C2CC2)CCC1 | 1,524,024,214 | [C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring2][Ring1][=Branch1] |
COCCN1CC[C@H](N[C@H]2CC23CCC3)C1 | 721,231,863 | [C][O][C][C][N][C][C][C@H1][Branch1][N][N][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][Ring1][N] |
CCc1nsc(N2CCN(c3nnc(-c4ccc[nH]4)n3C[C@@H](COC)OC)CC2)n1 | 1,727,643,397 | [C][C][C][=N][S][C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C@@H1][Branch1][Ring2][C][O][C][O][C][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][N] |
CO[C@@H]1C[C@H]1Nc1cccc(F)c1C(=O)O | 1,896,317,333 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
Cc1nc(C(=O)N[C@H](C)C(=O)N2CCCC[C@H]2C)ccc1C#N | 263,736,566 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][C][#N] |
C=CCC(C)(C)C(=O)NC[C@@]1(O)CCN(C(=O)c2cnnn2C)C1 | 1,039,732,309 | [C][=C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=N][N][Ring1][Branch1][C][C][Ring1][=C] |
COc1cc(Br)ccc1CCCNC(=O)N1CC[C@](CO)(C(F)(F)F)C1 | 1,230,780,078 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
Cc1cccc(CC(=O)N2CCC(N3CCC(NC(=O)c4cc(=O)cco4)CC3)CC2)n1 | 1,834,341,959 | [C][C][=C][C][=C][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][O][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C] |
O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CC2(CCCN2C(=O)c2cc3cccnn3n2)C1 | 1,844,629,205 | [O][=C][Branch2][Ring1][Ring2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CCn1cc(C(=O)N2CCC(CC)(NCCC3CCCC3)CC2)nn1 | 1,502,511,756 | [C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S][N][=N][Ring2][Ring1][#Branch1] |
C[C@H](Cn1cccn1)NCCS(=O)(=O)c1ccc(C#N)cc1 | 267,083,909 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
COC(=O)c1ccc([C@H](NC(=O)N2CCC[C@@H]2[C@@H](O)C(F)(F)F)C(F)(F)F)cc1 | 482,404,583 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2] |
CC(F)(F)c1cccc([C@H]2CNC[C@H]2CO)n1 | 2,013,244,236 | [C][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][#Branch2][C@H1][C][N][C][C@H1][Ring1][Branch1][C][O][=N][Ring1][=N] |
CC(C)Cc1nsc(CNc2cnn(C)c2Br)n1 | 2,041,031,952 | [C][C][Branch1][C][C][C][C][=N][S][C][Branch1][=C][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Br][=N][Ring1][=C] |
O=C(CCc1ccoc1)N1CCO[C@@]2(COCCN(C(=O)c3cc4cccnc4[nH]3)C2)C1 | 1,840,515,511 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CC/C=C(/C)C(=O)N1CC[C@@H](N(CC)C(=O)c2ncccc2F)C1 | 1,582,360,280 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][P] |
CCCc1ncc(CNC(=O)NC[C@H]2COC3(CCCCC3)O2)o1 | 836,388,908 | [C][C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C@H1][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2][O][Ring2][Ring1][Branch1] |
CONC(=O)CNC(=O)/C=C\C(=O)Nc1ccc2n[nH]cc2c1 | 1,648,138,450 | [C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][N][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
Cc1ccc(C)c(OCC(=O)N(C)CCN(C)C(=O)C[C@H]2C[C@H]2C)c1 | 1,452,125,273 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][C@H1][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2] |
CC1(C)C[C@H]1CCNC[C@@H]1CN2CCN1CC2 | 1,921,550,166 | [C][C][Branch1][C][C][C][C@H1][Ring1][Ring2][C][C][N][C][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1] |
Cc1cc(NCCN2C[C@H]3C[C@H]3C2)c(C)nn1 | 1,950,030,055 | [C][C][=C][C][Branch1][=C][N][C][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Branch1][C][C][N][=N][Ring1][S] |
COc1ccc(S(=O)(=O)NC(C)(C)C)cc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1 | 473,331,605 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[C@H](C)N(C)CC[C@@H](CO)NCC | 82,886,902 | [C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C@@H1][Branch1][Ring1][C][O][N][C][C] |
O=C(NCCN(C[C@H]1CCOC1)C1CC1)c1cc(F)ccc1Cl | 1,443,027,977 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] |
CNC(=O)NC(=O)[C@H](C)N1CC(N(C)C(=O)[C@@H]2CC2(F)F)C1 | 1,380,217,805 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][=N] |
CCC(C)(C)NC(=O)CN(C)CCNC(=O)C(C)(C)C1CCCC1 | 1,492,285,062 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Branch1] |
COC(C)(C)C(=O)N1CCC=C(Cl)C1 | 404,355,509 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1] |
C#C[C@H](NC(=O)C(=O)NCc1cn2cc(C)ccc2n1)[C@H]1CCCO1 | 1,326,125,305 | [C][#C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C@H1][C][C][C][O][Ring1][Branch1] |
C=CCCOCC(=O)N1C[C@H](C)[C@H](CNC(=O)c2cncnc2)C1 | 1,052,833,054 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][S] |
C/C=C(\C)C(=O)N[C@H](CNC(=O)C1(CCOC)CC1)C1CCCC1 | 1,299,479,335 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] |
CCCN(C(=O)CCC(F)F)C1CCN(CCn2cccn2)CC1 | 1,441,149,373 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] |
CCCOc1ccc(CNC(=O)NNC(=O)C(=O)OC)cc1 | 1,252,438,989 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][C] |
CCc1ccncc1NCC[C@@]1(O)CCOC1 | 2,214,163,841 | [C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |
CN(C(=O)C1=COCCO1)[C@@H](CNC(=O)c1cnon1)C1CC1 | 1,381,669,096 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
CS[C@@H]1CC[C@H](NC(=O)NC/C=C/CNC(=O)OC(C)(C)C)C1 | 812,062,577 | [C][S][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
CC1(C)CC[C@H](COC[C@@H]2C=CCN2)O1 | 1,909,250,766 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][O][C][O][C][C@@H1][C][=C][C][N][Ring1][Branch1][O][Ring1][=C] |
CCOCCCNCC12COC(COC)(C1)C2 | 2,025,562,106 | [C][C][O][C][C][C][N][C][C][C][O][C][Branch1][Ring2][C][O][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][=Branch2] |
O=C(CCc1noc(-c2ccccc2)n1)N1CC[C@]2(C1)CN(C(=O)[C@H]1C[C@H]1F)CCO2 | 1,780,892,151 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][F][C][C][O][Ring1][=N] |
Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)C3)C2)ccn1 | 1,837,935,038 | [C][C][=C][C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][P][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=C][C][=N][Ring2][Ring1][S] |
NCc1cnc(OCc2cc(Cl)ccc2Br)nc1 | 2,080,301,095 | [N][C][C][=C][N][=C][Branch1][#C][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][N][=C][Ring1][S] |
COC(=O)[C@H]1CCC[C@H](C(=O)N[C@@H](C)c2ccc(OC)cc2OC)C1 | 600,366,307 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Branch1] |
CC[C@H](NC(N)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2sccc2OC)C1 | 1,779,917,178 | [C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch1][S][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][C][Ring2][Ring1][Branch1] |
N[C@@H]1CC(=Cc2ccc(Cl)c(Br)c2F)C12CCC2 | 2,047,969,844 | [N][C@@H1][C][C][=Branch1][P][=C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][Ring1][=C][C][C][C][Ring1][Ring2] |
C[C@H](CCNCc1nnc(C2CC2)s1)NC(=O)[C@@H]1CC12CCCC2 | 1,699,147,135 | [C][C@H1][Branch2][Ring1][Ring1][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] |
CN(C)C1(CC(=O)N[C@H]2CCC[C@@H](NC(=O)CC3CC3)C2)CCCC1 | 1,443,419,795 | [C][N][Branch1][C][C][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][C][C][C][Ring2][Ring1][=Branch1] |
CC(=O)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCc4ccccc4)C3)C2)n[nH]1 | 1,833,821,794 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch2][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][=N] |
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CC2(CCCN2C(=O)c2cnc3[nH]ncc3c2)C1 | 1,844,015,535 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
Cc1cc(/C=C(\C#N)C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)c(C)n1CC(C)C | 733,769,020 | [C][C][=C][C][Branch2][Ring1][#C][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring2][Ring1][Branch2][C][C][Branch1][C][C][C] |
CO[C@H](C)CN[C@]1(C(=O)O)CC[C@H]2[C@@H]1C2(F)F | 2,305,824,054 | [C][O][C@H1][Branch1][C][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][C@@H1][Ring1][Branch2][C][Ring1][Ring1][Branch1][C][F][F] |
CC(C)CCCN1CCC[C@@](CO)(NC(=O)[C@H]2Cc3ccccc32)C1 | 1,440,178,853 | [C][C][Branch1][C][C][C][C][C][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][C][Ring2][Ring1][Ring1] |
CC1(C)CN[C@@H]1C1CCN(Cc2nc[nH]n2)CC1 | 2,062,521,471 | [C][C][Branch1][C][C][C][N][C@@H1][Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][N] |
N#Cc1nccc(N2C[C@@H]3C(NC(=O)c4ccc5cncn5c4)[C@H]3C2)n1 | 1,056,344,951 | [N][#C][C][=N][C][=C][C][Branch2][Ring1][P][N][C][C@@H1][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C@H1][Ring1][#C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] |
C[C@@H]1CNCC[C@@H]1N1CCC(C2CN(C(=O)OC(C)(C)C)C2)CC1 | 2,007,879,628 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][C][Ring1][P] |
N#Cc1cccnc1N1CC[C@H](NC(=O)C2CCN(C(N)=O)CC2)C1 | 1,058,368,925 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring1][P] |
CN(C(=O)c1cn[nH]c1)C1CC(NC(=O)C(=O)NCC2CC2)C1 | 1,718,833,670 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CNC(=S)NCc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 | 1,858,966,821 | [C][N][C][=Branch1][C][=S][N][C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCC[C@@H]1C[C@H]1C[C@H](N)c1ccc(NC(=O)OC(C)(C)C)c(F)c1 | 1,910,774,019 | [C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#C] |
Cn1nc(CO)cc1CN1CCC[C@]1(C)C1CC1 | 2,222,735,030 | [C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][C][C][Ring1][Ring1] |
CCOc1ccc(NC(=O)C(=O)N2[C@H]3C=CC[C@H]2CC3)cc1S(=O)(=O)N1CCOCC1 | 682,329,193 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][=C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](C[C@@H](C)NC(=O)C1CCC=CCC1)NC(=O)c1cccnc1 | 1,701,986,851 | [C][C@H1][Branch2][Ring1][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN(C(=O)CSc1nnc(-c2cccc(Cl)c2)n1Cc1ccco1)C1CCCC1 | 552,790,928 | [C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)c2scnc2C2CC2)o1 | 89,820,286 | [C][C][=C][C][=C][Branch2][Ring1][N][C@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][=Branch1] |
COc1cccc([C@@H](CBr)OC[C@H]2COCCCO2)c1 | 2,154,018,669 | [C][O][C][=C][C][=C][C][Branch1][P][C@@H1][Branch1][Ring1][C][Br][O][C][C@H1][C][O][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][C] |
COc1ccc(NC(=O)c2oc3ccccc3c2CSc2nc(C)cs2)c(OC)n1 | 921,285,120 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][N] |
Cc1cccc(C2=CCN(CCn3nc4ccccn4c3=O)CC2)c1 | 92,821,871 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][N][Branch1][P][C][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] |
COc1c(NC(=O)C[C@@H]2CC(C)(C)CO2)cc(Cl)cc1C(N)=O | 890,463,147 | [C][O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] |
COc1ccnc(N2CCN(c3nnc(C4CCC4)n3CCCCCSC)CC2)n1 | 1,730,340,701 | [C][O][C][=C][C][=N][C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][C][C][C][S][C][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][N] |
CSC[C@H](C)C(=O)N1CC2(CCCN(Cc3cccnc3C)C2)C1 | 1,448,474,058 | [C][S][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Ring1][P] |
Cc1cccc(C)c1NC(=O)CCNc1ccccc1OC(C)C | 243,251,297 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] |
CCCC1(Oc2nc(CNCC)co2)COC1 | 2,250,821,244 | [C][C][C][C][Branch1][#C][O][C][=N][C][Branch1][Branch1][C][N][C][C][=C][O][Ring1][=Branch2][C][O][C][Ring1][=C] |
CS(=O)(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCc2ccco2)c(F)c1 | 748,213,670 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] |
CCc1ccoc1C(=O)NC/C=C\CNC(=O)[C@@H](F)c1ccccc1 | 1,357,833,573 | [C][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@]1([C@H](O)C[C@H]2CC2(F)F)CNCC1(F)F | 2,246,057,659 | [C][C@][Branch1][#C][C@H1][Branch1][C][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][N][C][C][Ring1][=N][Branch1][C][F][F] |
C[C@@H]1C[C@@H]1C(=O)CN(CCCO)C(C)(C)C | 1,905,272,600 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(C(=O)N2CCCC23CN(C(=O)c2cnn4c2OCCC4)C3)c(OC)c1 | 1,844,872,878 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] |
Cc1cc(C2CCN(C(=O)CCc3c(C)noc3Cl)CC2)ccc1Br | 428,783,341 | [C][C][=C][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][Cl][C][C][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch1][Br] |
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CNC(=O)c2ccc(O)nn2)[C@H]1c1cccnc1 | 1,805,270,008 | [C][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(=O)c1cccc(C(=O)NNC(=O)N2CCN(C)CC2)c1 | 288,040,018 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)NC[C@@H]1CCCN([C@](C)(CN)[C@@H]2CC2(C)C)C1 | 2,018,810,025 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Ring1][#C] |
CSc1cccc(C(=O)N(C)Cc2ncnn2CC(F)F)c1 | 451,263,906 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][F][=C][Ring2][Ring1][Ring2] |
C[C@@H](NC(=O)CC1(C)CC1)[C@@H](C)NC(=O)c1cccc2nsnc12 | 1,404,191,367 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] |
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1C(=O)N[C@H](c1cccnc1)C1CC1 | 907,151,189 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
Cc1nc([C@@H](C)NCCC[C@H](C)NC(=O)c2cc(C)n(C)c2C)no1 | 1,717,694,393 | [C][C][=N][C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][O][Ring2][Ring1][Branch2] |
Cn1nncc1C(=O)NC[C@H](CO)NCCC1CCOCC1 | 1,485,989,977 | [C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
Nc1cccnc1NC1(CO)CCCCC1 | 53,113,852 | [N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Branch2] |
CNCCOCCN(C)[C@H]1CCCSCC1 | 706,651,126 | [C][N][C][C][O][C][C][N][Branch1][C][C][C@H1][C][C][C][S][C][C][Ring1][#Branch1] |
C1C[C@H]2CN([C@@H]3C[C@@H]4CC[C@@H]4C3)C[C@H]1N2 | 1,931,874,323 | [C][C][C@H1][C][N][Branch1][N][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][C@H1][Ring1][=C][N][Ring1][=N] |
CC(C)(C)[C@@H](N)[C@H](CO)N1C[C@H]2[C@@H](C1)C2(C)C | 1,996,664,194 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][Ring1][C][O][N][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C] |
COc1cnc([C@H](O)c2oc(C)nc2C)nc1 | 2,001,196,500 | [C][O][C][=C][N][=C][Branch1][S][C@H1][Branch1][C][O][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][N][=C][Ring1][#C] |