smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@](O)(c1ccn2nncc2c1)C(C)C | 1,986,995,863 | [C][C][C@][Branch1][C][O][Branch1][=C][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Branch1][C][C][C] |
Cc1nc([C@@H](NC(=O)/C=C\c2cccc(O)c2)c2ccccc2)n[nH]1 | 588,536,054 | [C][C][=N][C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][Branch2] |
C[C@@H]1CCO[C@@H]1Cn1cncc1[C@@]1(C)CCNC1 | 2,034,988,559 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1] |
C[C@H](C(=O)NC1(c2ccc(NC(=O)CN3CCOC3=O)cc2)CCC1)n1ccccc1=O | 1,786,248,520 | [C][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][S][C][C][C][Ring2][Ring1][Ring2][N][C][=C][C][=C][C][Ring1][=Branch1][=O] |
C=CC(C)(C)C(=O)NCCN[C@H](C(N)=O)c1ccc(F)cc1 | 1,132,403,706 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)CCC(=O)N1CC[C@H](CC(=N)NO)C1 | 397,832,730 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=N][N][O][C][Ring1][#Branch2] |
Cc1nc(C2(O)CCCCCC2)nn1C | 1,929,095,711 | [C][C][=N][C][Branch1][=N][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=N][N][Ring1][=N][C] |
Cc1ccc2cc(C(=O)N3CC4(CCCN4C(=O)c4cc(=O)n5[nH]nnc5n4)C3)sc2c1 | 1,843,235,572 | [C][C][=C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][O][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][NH1][N][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring2][S][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] |
CC[C@@H]1CN2CCCC[C@@H]2CN1CCF | 380,059,254 | [C][C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][F] |
Cc1cc(Br)c(F)c(C(=O)N[C@H](C)[C@@H]2C[C@H]2C(=O)O)c1 | 2,174,937,052 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring1] |
c1cn(C2CC(CN[C@@H]3CC[C@@H]4C[C@@H]43)C2)nn1 | 1,908,683,715 | [C][=C][N][Branch2][Ring1][Branch1][C][C][C][Branch1][=N][C][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][Ring1][N][N][=N][Ring1][P] |
CCCCCOC1CN(C(=O)CCn2sc3ccccc3c2=O)C1 | 1,587,348,569 | [C][C][C][C][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][C] |
Cc1c(N2C[C@@H]3CCC[C@@]3(CN)C2)cc[nH]c1=N | 2,053,558,550 | [C][C][=C][Branch1][P][N][C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][N][C][Ring1][#Branch2][C][=C][NH1][C][Ring1][S][=N] |
Fc1cccnc1[C@@H](F)[C@H]1CNCCOC1 | 1,989,120,857 | [F][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][F][C@H1][C][N][C][C][O][C][Ring1][#Branch1] |
CC[C@@H](CO)CNCc1cnc2c(c1)CCC2 | 2,303,019,691 | [C][C][C@@H1][Branch1][Ring1][C][O][C][N][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
COCCCC(=O)NCC1=CCN(Cc2ccc(OC)c(C)c2)CC1 | 1,718,016,687 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Ring1][S] |
CCC(C)(C)C[C@H](NC)[C@](C)(CC(C)C)NC(=O)OC(C)(C)C | 2,244,051,465 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][N][C][C@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
N[C@H]1COC[C@@H]1c1cccc2c1OCC2 | 687,972,486 | [N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] |
C[C@H]1CC[C@@](C(=O)O)(N(Cc2ccccc2)CC2CCCCC2)C1 | 2,304,783,061 | [C][C@H1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch2][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
COC[C@H]1CCCCN(c2nnc(C(=O)Nc3ccccn3)n2CCc2n[nH]c(C)n2)C1 | 1,769,396,188 | [C][O][C][C@H1][C][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][=N] |
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2c1nc(Cl)nc2[nH]ccc12 | 1,999,309,578 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=N][C][Branch1][C][Cl][=N][C][NH1][C][=C][C][Ring1][#Branch2][=Ring1][Branch1] |
Cn1cc(C(=O)NC[C@@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c(B2OC(C)(C)C(C)(C)O2)n1 | 2,267,127,993 | [C][N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][=N][Ring2][Ring1][#... |
CC(C)(C)OC(=O)N[C@H](c1cccs1)[C@@H](N)C[C@H]1[C@@H]2COC[C@@H]21 | 1,988,101,597 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Branch1][C][N][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CC(C)[C@H](CNC(=O)[C@@]12CCC[C@@H]1C2)NCc1noc(C(C)(C)C)n1 | 1,444,887,650 | [C][C][Branch1][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
Cc1nnc(CC(=O)N2CCO[C@]3(CCN(C(=O)c4cc5ncsc5[nH]4)C3)C2)s1 | 1,779,335,271 | [C][C][=N][N][=C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][N][=C][S][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring1][#C][C][Ring2][Ring1][Ring2][S][Ring2][Ring1][N] |
C[C@@H]1O[C@H](C)C[C@@]1(CO)CCc1nccn1C | 686,445,240 | [C][C@@H1][O][C@H1][Branch1][C][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][O][C][C][C][=N][C][=C][N][Ring1][Branch1][C] |
O=C1CCCCN1C1CCN(S(=O)(=O)c2c(Cl)cccc2Br)CC1 | 509,176,670 | [O][=C][C][C][C][C][N][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][P] |
C[C@H](C[C@@]1(O)C[C@@H]2CC[C@H]1C[C@@H]2NC(=O)OC(C)(C)C)C(C)(C)C | 2,298,474,598 | [C][C@H1][Branch2][Ring1][#C][C][C@@][Branch1][C][O][C][C@@H1][C][C][C@H1][Ring1][#Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
Cc1noc(C)c1CC(=O)N1C[C@@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@@H]1C | 641,931,923 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring2][Ring1][Ring2][C] |
C[C@H](NCC1(C)CS(=O)(=O)C1)c1cc(Br)cs1 | 1,947,366,925 | [C][C@H1][Branch2][Ring1][C][N][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
O=C(NC[C@@H]1CSc2ccccc2O1)NCC1(O)CCCCC1 | 568,622,609 | [O][=C][Branch1][P][N][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1] |
CC(C)[C@H]1C[C@@]1(N)C(=O)N(C)Cc1ccoc1 | 2,021,222,170 | [C][C][Branch1][C][C][C@H1][C][C@@][Ring1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1] |
CC[C@H]1C[C@@H]1c1nc(O)c2c(n1)COCC2 | 1,992,879,740 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][C][=N][C][Branch1][C][O][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][O][C][C][Ring1][#Branch1] |
Cc1sncc1[C@]1(N)CCO[C@@]12CCOC2 | 1,937,913,906 | [C][C][S][N][=C][C][=Ring1][Branch1][C@][Branch1][C][N][C][C][O][C@@][Ring1][=Branch1][C][C][O][C][Ring1][Branch1] |
C[C@H](O)CCc1cn(C[C@@H]2OCC2(C)C)nn1 | 2,015,375,218 | [C][C@H1][Branch1][C][O][C][C][C][=C][N][Branch1][N][C][C@@H1][O][C][C][Ring1][Ring2][Branch1][C][C][C][N][=N][Ring1][N] |
CCC[C@H](C)C(=O)NCCCN(C)C(=O)c1cc2n(c1)CCCC2 | 1,283,511,102 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CCc1ccc(C[C@H](N)c2nc(Br)nn2C(C)C)nc1 | 2,382,164,360 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][C] |
C[C@@H]1C[C@H](N2C(=O)[C@@H]3CC[C@H](C2=O)N3Cc2ccccc2)CCS1 | 1,940,319,937 | [C][C@@H1][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch1][Branch1][C][Ring1][Branch2][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][Ring2][Ring1][#Branch1] |
COC[C@@](C)(O)C(=O)C1CCC(C)CC1 | 1,929,207,138 | [C][O][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
CC1(C)C[C@@](C)(CN)CN1CCn1cccn1 | 2,022,108,301 | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][N][Ring1][=Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1] |
c1cc(=NCC2COCCOC2)[nH]c2c1CCC2 | 2,067,790,334 | [C][=C][C][=Branch1][N][=N][C][C][C][O][C][C][O][C][Ring1][#Branch1][NH1][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] |
CN(C)S(=O)(=O)c1cc(NC(=O)CSc2nnc(N)n2C2CC2)ccc1Cl | 31,853,686 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][Cl] |
CN(CCNC(=O)c1sccc1-n1cccc1)Cc1cccnc1 | 1,480,896,850 | [C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCN(CC)CC[C@@H](CC1(C)CC1)NN | 1,960,736,413 | [C][C][N][Branch1][Ring1][C][C][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][C][C][Ring1][Ring2][N][N] |
CC#CCN1CC[C@@H]2CCN(C(=O)c3cnc(O)cc3C)C[C@H]21 | 1,042,229,837 | [C][C][#C][C][N][C][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][S][Ring2][Ring1][Ring1] |
Cc1nc(N)c(C)c(=NC[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)[nH]1 | 2,053,642,531 | [C][C][=N][C][Branch1][C][N][=C][Branch1][C][C][C][=Branch2][Ring1][O][=N][C][C@@H1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][NH1][Ring2][Ring1][Branch2] |
CN=c1cc(C)c(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2C)c[nH]1 | 2,046,533,626 | [C][N][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][=C][C][=C][NH1][Ring2][Ring1][#Branch1] |
CC(C)(CCF)C(=O)N1CC[C@H](C(C)(C)O)C1 | 2,016,762,285 | [C][C][Branch1][C][C][Branch1][Ring2][C][C][F][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2] |
O=C(O)/C=C/CNCc1coc(C2CC2)n1 | 1,986,093,857 | [O][=C][Branch1][C][O][/C][=C][/C][N][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] |
CCCc1ncc(CNC(=N)NCC2CC2)o1 | 887,360,566 | [C][C][C][C][=N][C][=C][Branch1][=C][C][N][C][=Branch1][C][=N][N][C][C][C][C][Ring1][Ring1][O][Ring1][=C] |
O=C(NCc1cccc(CN2CCCCCC2)c1)N[C@@H]1[C@H]2COC[C@H]21 | 527,218,101 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CC[C@@H](C)OCC(=O)N(C)C1CN(CCOc2cc(C)cc(C)c2)C1 | 1,375,667,886 | [C][C][C@@H1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][#C] |
O[C@H](C[C@@H]1CC=CCC1)CN1CCCNCC1 | 696,309,696 | [O][C@H1][Branch1][#Branch2][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][N][C][C][C][N][C][C][Ring1][#Branch1] |
CCOCCN[C@@H](C)[C@@H]1CCN(C(=O)c2cc3c(o2)CCCC3)C1 | 1,724,533,352 | [C][C][O][C][C][N][C@@H1][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][S] |
Cc1cc(C)nc(C(=O)N[C@H](CC(C)C)c2ccc(Cl)cc2)c1 | 1,522,970,171 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] |
CC[C@]1(C)CCN(c2nnc(-c3noc4c3COCC4)n2CCCOCC(F)F)C1 | 1,764,343,299 | [C][C][C@][Branch1][C][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][N][Ring1][=C][C][C][C][O][C][C][Branch1][C][F][F][C][Ring2][Ring1][N] |
C[C@H](COc1cc(F)ccc1CN)N(C)C | 1,994,458,428 | [C][C@H1][Branch1][S][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][N][Branch1][C][C][C] |
CNC(=O)NC[C@@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CCO1 | 1,654,267,463 | [C][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Branch2] |
O[C@@H](CN1CC(Cc2cccs2)C1)C1CC1 | 871,986,561 | [O][C@@H1][Branch2][Ring1][C][C][N][C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
CN[C@H]1CCN([C@@H]2CC[C@H]3CC[C@H]2OC3)C1 | 1,935,979,160 | [C][N][C@H1][C][C][N][Branch1][=C][C@@H1][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][C][Ring1][=Branch1][C][Ring1][=C] |
CC(C)[C@@H]1C[C@H]1[C@H](CN)N1CC2CC(C2)C1 | 1,897,639,417 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][Ring1][#Branch1] |
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCN(C)CC1 | 1,850,366,649 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
O[C@@H]1C[C@@H]2C[C@H]1C[C@@H]2Nc1ccn2nncc2c1 | 2,310,573,908 | [O][C@@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CC(C)OCCN1[C@H]2CC[C@H]1CC(O)C2 | 107,924,066 | [C][C][Branch1][C][C][O][C][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2] |
C[C@@H]1C[C@@H]1[C@](C)(CN)N1CC[C@](C)(N(C)C)C1 | 1,944,907,418 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C@][Branch1][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2] |
O=C(O)[C@]1(N2CCOC3(CCCC3)C2)CC[C@@H]1OCc1ccccc1 | 2,322,686,031 | [O][=C][Branch1][C][O][C@][Branch1][P][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][C@@H1][Ring1][=C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C(=O)NCC1(NC(=O)C(F)=C2CCCC2)CC1)C(F)F | 1,506,200,988 | [C][C][Branch1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][F][F] |
CC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccc(=N)[nH]c2)CC1 | 1,964,590,735 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][=N][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] |
COC[C@@H]1C=CCCN1[C@H]1CCCNC[C@H]1C | 2,020,740,653 | [C][O][C][C@@H1][C][=C][C][C][N][Ring1][=Branch1][C@H1][C][C][C][N][C][C@H1][Ring1][#Branch1][C] |
COC(=O)C[C@@H](C)N1CCC12CCN(C)CC2 | 2,003,988,890 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][C][C][C][Ring1][Ring2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
COc1ccc(CN2CCC[C@H]2CNC(=O)CC[C@H]2CCOC2)cc1 | 1,437,660,236 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CC[C@H](Oc1ccccc1F)C(=O)N[C@H](C)CCNCC#N | 1,754,012,947 | [C][C][C@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][C][C][#N] |
C#CCOc1cc(F)ccc1NC(=O)NCCCN1C(=O)CNC1=O | 266,351,104 | [C][#C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] |
Cc1nocc1-c1nc(C[C@@H]2CCCNC2)no1 | 402,771,200 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=N][C][Branch1][#Branch2][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][=N][O][Ring1][N] |
Cc1oc(S(C)(=O)=O)cc1C(=O)O[C@@H]1CCC(=O)NC1=O | 859,874,168 | [C][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] |
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC[C@H]1CCCO1 | 590,699,805 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
Cc1cc(C)nc(N2CCN(c3nnc(C(C)(C)C)n3CCCOCC3CC3)CC2)n1 | 1,742,116,129 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
c1cn2[nH]c(=N[C@@H]3CCC34CCC4)ccc2n1 | 2,000,603,222 | [C][=C][N][NH1][C][=Branch1][=N][=N][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][=C][C][Ring1][=C][=N][Ring1][P] |
CCOc1ccc(-c2nc(CC(=O)N3CCCc4cc(OC(F)F)ccc43)cs2)cc1 | 509,636,973 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][=C][=C][S][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
O=C(/C=C\c1ccc(O)c(O)c1)OCc1c(F)cccc1Br | 759,588,085 | [O][=C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] |
C[C@H]1CCC[C@@H](CCN(C)C)N1C(=O)c1cc(F)cc(F)c1N | 1,645,958,446 | [C][C@H1][C][C][C][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][N][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N] |
CC(C)[C@H](N)CNC(=O)C(=O)NC[C@]1(C)C[C@H]1Br | 1,328,983,625 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][Br] |
CN(CCN1CCN(Cc2ccccc2)CC1)C(=O)NCC1([C@H]2CCCCO2)CCC1 | 1,683,087,472 | [C][N][Branch2][Ring1][=Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#Branch2] |
C[C@@H]1C[C@](O)(Cc2cnco2)CCN1C | 107,151,105 | [C][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch2][C][C][=C][N][=C][O][Ring1][Branch1][C][C][N][Ring1][=N][C] |
CO[C@]1(C)CCCN(c2nnc(COc3ccc(C)c(C)c3)n2CC[C@H]2COCCO2)C1 | 1,315,251,093 | [C][O][C@][Branch1][C][C][C][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring1][#C][C][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][=C] |
Cc1cc(F)c2nc(O)cc(C(=O)N3CCN(S(=O)(=O)CCOC(C)C)CC3)c2c1 | 485,716,195 | [C][C][=C][C][Branch1][C][F][=C][N][=C][Branch1][C][O][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][C][Ring1][#C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][=N] |
C[C@H](CN(C)[C@H]1CCC[C@H](C(C)(C)C)C1)C(=O)OCc1ccccc1 | 2,222,260,754 | [C][C@H1][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C(=O)[C@H](CN)C1CC1)[C@@H]1CCCC12CC2 | 709,426,568 | [C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
COCc1nc2n(n1)C[C@@H](NC(=O)NC[C@H](c1ccc(OC)cc1)N1CCCC1)CC2 | 466,135,779 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2] |
Cc1ccnc(CNC(=N)NC(C)C)c1C | 1,936,350,902 | [C][C][=C][C][=N][C][Branch1][=N][C][N][C][=Branch1][C][=N][N][C][Branch1][C][C][C][=C][Ring1][=C][C] |
CS(=O)(=O)c1ccc(S(=O)(=O)NCc2nnn[nH]2)cc1 | 44,930,747 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][S] |
O[C@]1(c2sncc2Br)CCCNCCC1(F)F | 2,020,320,644 | [O][C@][Branch1][=Branch2][C][S][N][=C][C][=Ring1][Branch1][Br][C][C][C][N][C][C][C][Ring1][=C][Branch1][C][F][F] |
CCCCN(C)[C@@]1(C(=O)O)CCCN(C)CC1 | 2,305,345,655 | [C][C][C][C][N][Branch1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][C][C][C][C][Ring1][O] |
CC(C)[C@@H](CO)N(Cc1ccccc1)C(=O)C[C@@H]1N[C@H]2CC[C@H]1C2 | 2,007,951,608 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
Cc1cc(CN2CCN(c3nnc(Cn4nc(C)cc4C)n3C[C@H](C)N(C)C)CC2)on1 | 1,726,445,156 | [C][C][C][=C][Branch2][Ring2][=N][C][N][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2][O][N][=Ring2][Ring1][#C] |
CC(C)(C)OC(=O)[C@H]1C[C@@H](NC(=O)[C@@H]2CCCN2C2CCCC2)C1 | 1,364,474,976 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring1][P] |
COCC[C@H]1CCCN(c2cccc(Br)c2C(=N)N)C1 | 2,150,791,711 | [C][O][C][C][C@H1][C][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][C][Ring1][S] |
O=C(CNS(=O)(=O)c1cccc(Br)c1)N[C@H]1CCN(c2ccccn2)C1 | 685,796,538 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O] |
CC(C)OCC(=O)NC[C@H]1CCN(Cc2cccc(F)c2Cl)C1 | 1,372,615,833 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][Ring1][=C] |
C=CCCN1CCO[C@]2(CCN(C(=O)CC3(O)CCC3)C2)C1 | 972,382,794 | [C][=C][C][C][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring2][Ring1][C] |