smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)c1ncncc1C(=O)N1CCC[C@@H](N(C)CC#N)C1 | 1,027,683,272 | [C][C][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch2][N][Branch1][C][C][C][C][#N][C][Ring1][O] |
Cc1nc(S(=O)(=O)N2CCN(C(=O)[C@](C)(O)c3ccc(Cl)cc3)CC2)cn1C | 815,828,164 | [C][C][=N][C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][N][Ring2][Ring1][#Branch2][C] |
CCNC(=O)NC(=O)[C@H](C)N[C@@H](CO)CNC(=O)C(C)(C)F | 1,403,643,133 | [C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F] |
C=CCCN1C[C@H]2C(NC(=O)c3cc(-n4cccn4)ccn3)[C@@H]2C1 | 961,758,751 | [C][=C][C][C][N][C][C@H1][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][C@@H1][Ring1][P][C][Ring2][Ring1][Ring2] |
COC(=O)[C@@H](C)[C@]1(N)CCOC12CCCC2 | 1,927,675,633 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@][Branch1][C][N][C][C][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1] |
CCCn1ncnc1COC(C)(C)CNCC | 2,007,374,342 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C] |
COC(=O)CN1CCN(c2ccc(NC(=O)C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2)CC1 | 729,056,930 | [C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] |
CC(C)COc1cn(-c2ccccc2)nc1C(=O)NCc1nn(C)cc1Br | 1,587,771,221 | [C][C][Branch1][C][C][C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br] |
C[C@@H](OC(=O)c1ccc(-c2nn[nH]n2)nc1)C(=O)N(C)CCC#N | 736,157,006 | [C][C@@H1][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] |
N[C@@H]1CCC[C@@H](OC[C@@]23CC[C@@H](CO2)C3)C1 | 1,989,944,121 | [N][C@@H1][C][C][C][C@@H1][Branch1][S][O][C][C@@][C][C][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][#C] |
CN(C)Cc1ccc(NCC2CN(C)C2)cc1 | 2,022,097,200 | [C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][N][N][C][C][C][N][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] |
Cc1ncc(C(=O)NCC2(Nc3ccnc(C#N)n3)CCC2)[nH]1 | 1,111,770,595 | [C][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][C][Ring1][=N][NH1][Ring2][Ring1][=Branch1] |
CN(Cc1ccncn1)[C@@H](CC(=O)O)C(F)F | 1,950,702,812 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][F][F] |
Cc1csc(=O)n1CCC1(N)CC(F)(F)C1 | 720,369,377 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Branch1][C][N][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CCCc1nc(C)c(C(=O)N(CC)CCNC(=O)C[C@@H]2C=CCC2)o1 | 1,737,785,578 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][O][Ring2][Ring1][=Branch1] |
C(NC1CC1)c1nsc(N2CC3(CC3)C2)n1 | 1,985,695,114 | [C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][S][C][Branch1][=N][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][=N][Ring1][O] |
CC(C)C[C@@](C)(NC(=O)OC(C)(C)C)C(=O)N[C@]1(C(=O)O)CCN(Cc2ccccc2)C1 | 2,257,676,879 | [C][C][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
Cc1cc([C@H](O)[C@@H]2[C@@H](CN)C2(F)F)cc(C)n1 | 2,216,630,851 | [C][C][=C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@@H1][C@@H1][Branch1][Ring1][C][N][C][Ring1][Branch1][Branch1][C][F][F][=C][C][Branch1][C][C][=N][Ring1][S] |
CC(C)(C)OC(=O)Nc1cnc(C(=O)NC[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)cn1 | 1,178,614,476 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] |
CCCOC(=O)NCC[C@H]1CCC(=O)C1 | 1,933,929,784 | [C][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1[C@H](O)c1cccc2c1CCOC2 | 1,908,453,963 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] |
CNCC(C)(C)OCc1nc(OC)c(C)s1 | 1,905,244,671 | [C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][C][C][S][Ring1][Branch2] |
COc1ccc(CN[C@@](C)(CN(C)C(=O)OC(C)(C)C)C(=O)O)c(Br)c1 | 2,349,371,585 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][Br][=C][Ring2][Ring1][Branch2] |
Cc1cc(C)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2cnc3n2CCCC3)c(C)c1 | 671,924,184 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
Cc1cc(N(C)[C@H](C)CNC(C)C)cnn1 | 1,987,255,001 | [C][C][=C][C][Branch1][S][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][Branch1][C][C][C][=C][N][=N][Ring1][#C] |
CC[C@@H](O)CN1CCC[C@H]([C@@H]2CCCCN2)C1 | 692,927,011 | [C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C@H1][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][N] |
CCCCNC(=O)CN[C@H]1CCN(C(=O)C(C)(CC)CC)C[C@H]1C | 1,482,435,582 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][C@H1][Ring1][=C][C] |
CCN(C)c1cc([C@H](N)C[C@@H]2CCCN2C(=O)OC(C)(C)C)ncn1 | 2,040,389,556 | [C][C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][=N][Ring2][Ring1][Branch1] |
C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1CNC(=O)c1cnccn1 | 899,417,353 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CCN[C@H](C)[C@H](CC)N1CC[C@@H](OC)[C@@H]1C | 1,896,029,352 | [C][C][N][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][N][C][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Ring1][#Branch1][C] |
N[C@@H](COC1CC1)c1cccc2ccnn12 | 1,936,452,109 | [N][C@@H1][Branch1][Branch2][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CO[C@@H]1CCN([C@H](CN)C2(C)CC2)[C@@H]1C(C)C | 1,908,480,906 | [C][O][C@@H1][C][C][N][Branch1][=C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2][C@@H1][Ring1][N][C][Branch1][C][C][C] |
C[C@H]1CN(C(=O)C(=O)NCCCc2ncn(C)n2)C[C@@H](C)N1 | 1,329,469,042 | [C][C@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Ring2][Ring1][Branch1] |
O[C@H](CN[C@@H]1CCC2CC1C2)c1cnc[nH]1 | 1,988,471,046 | [O][C@H1][Branch1][=C][C][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][C][=C][N][=C][NH1][Ring1][Branch1] |
O=C(NCc1ccco1)NN=Cc1cnc(-c2ccccc2)nc1 | 920,829,759 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][N][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N] |
C[C@H](N[C@H]1CC[C@@H]2CC[C@@H]21)c1nncn1C | 1,936,036,282 | [C][C@H1][Branch1][=N][N][C@H1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#Branch1][C][=N][N][=C][N][Ring1][Branch1][C] |
CCCCN(C)c1nc(=NCCCCN(CC)CC)[nH]c(=Nc2ccc3c[nH]nc3c2)[nH]1 | 1,871,702,608 | [C][C][C][C][N][Branch1][C][C][C][=N][C][=Branch1][=N][=N][C][C][C][C][N][Branch1][Ring1][C][C][C][C][NH1][C][=Branch1][#C][=N][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][NH1][Ring2][Ring1][#Branch2] |
CN(CCCBr)C(=O)c1coc(Br)c1 | 382,371,751 | [C][N][Branch1][Branch1][C][C][C][Br][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][Br][=C][Ring1][=Branch1] |
COC(C)(C)C1(CN[C@H]2CCOC[C@@H]2F)CC1 | 2,303,744,888 | [C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][C][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][F][C][C][Ring1][N] |
CCCN[C@@H](COCc1ccccc1)Cc1ccc(Cl)cc1F | 395,570,287 | [C][C][C][N][C@@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)(C)C | 1,202,476,515 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(N2C[C@H](C(=O)N[C@@H](C)c3cccnc3)CC2=O)c(C)c1 | 1,849,974,747 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
COc1ccc(C(=O)NCC(=O)NNc2ccc(S(=O)(=O)N(C)C)cc2)cc1 | 812,728,900 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch2] |
C[C@H](CC(=O)NC[C@@H]1CN(CC2CCCC2)CCO1)c1ccncc1 | 1,401,155,965 | [C][C@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@H]1C[C@]1(N)CCN1CCSCC1 | 688,178,109 | [C][C@H1][C][C@][Ring1][Ring1][Branch1][C][N][C][C][N][C][C][S][C][C][Ring1][=Branch1] |
O=C(Nc1c(F)cccc1F)OC1CNC1 | 1,936,370,435 | [O][=C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][C][C][N][C][Ring1][Ring2] |
COc1ccc(CN2CC(CCC(=N)NO)C2)cc1Br | 2,362,992,772 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][Branch1][=Branch2][C][C][C][=Branch1][C][=N][N][O][C][Ring1][#Branch2][C][=C][Ring1][P][Br] |
C[C@@H]1CCS[C@H]1CN(C)CC1(F)CNC1 | 1,975,083,053 | [C][C@@H1][C][C][S][C@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][Branch1][C][F][C][N][C][Ring1][Branch1] |
COCCC(=O)N[C@@H]1CN(C(=O)c2cc(C)n(C)n2)C[C@H]1O | 1,512,867,482 | [C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][C@H1][Ring1][=C][O] |
CN1CCN(c2ccc(CCNC(=O)Cc3ccccc3OCc3ccncc3)cc2)CC1 | 1,623,738,175 | [C][N][C][C][N][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S] |
O=C(O)c1c[nH]nc1-c1ncc2ncsc2n1 | 2,016,258,861 | [O][=C][Branch1][C][O][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][N][=C][S][C][Ring1][Branch1][=N][Ring1][=Branch2] |
C[C@H](CCC1CC1)N(C)c1ncnc(I)c1N | 2,008,302,061 | [C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=N][C][=N][C][Branch1][C][I][=C][Ring1][#Branch1][N] |
Cc1cccc(C[C@@H](O)c2cccc(Cl)c2Br)c1C | 2,138,337,959 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][=C][Ring1][P][C] |
C[C@@H](c1ccc(N)cc1)N(C)[C@@H]1CCN(C)C1=O | 690,257,279 | [C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Branch1][C][C][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] |
CO[C@@H]1CCC[C@H](CC(=O)N(C)CCCNCc2ocnc2C)C1 | 1,569,208,450 | [C][O][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][O][C][=N][C][=Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
NC(=O)c1ccccc1NC(=O)Cc1cc(Br)cs1 | 74,964,585 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
CCN[C@@H](c1c(C)csc1C)[C@](C)(CC)NC(=O)OC(C)(C)C | 724,988,912 | [C][C][N][C@@H1][Branch1][N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][C@][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOCc1nnc(N(C)[C@@H]2CCOC2)n1Cc1cccc(COCC(F)(F)F)c1 | 1,766,220,312 | [C][C][O][C][C][=N][N][=C][Branch1][N][N][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][N][C][C][=C][C][=C][C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N] |
N[C@@H]1C[C@@H]1[C@H](O)c1ccc(Cl)c(F)c1F | 1,957,819,822 | [N][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][F] |
CC(C)[C@H](CCN)Oc1ncsn1 | 1,881,716,122 | [C][C][Branch1][C][C][C@H1][Branch1][Ring2][C][C][N][O][C][N][=C][S][N][=Ring1][Branch1] |
CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN[C@@H]2CCN3CC[C@H]2C3)CC1 | 1,996,087,009 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][C][N][C@@H1][C][C][N][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1][C][C][Ring1][S] |
CO[C@@H]1CCC[C@@]1(C(=O)O)n1cc(C)nc1C | 1,941,351,763 | [C][O][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C] |
CO[C@@H]1CCC[C@@H]([C@H](O)C23CC(C)(CN2)C3)C1 | 2,019,690,683 | [C][O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][#C] |
CC[C@@H](CNC(=O)C[C@H](C)C(F)(F)F)NC(=O)c1ccccc1 | 1,390,643,294 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@@H]1C[C@@H](C(=O)N2CCN(c3ccc(C)cc3)CC2)N(C(=O)OCc2ccccc2)C1 | 1,520,307,443 | [C][O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C] |
C[C@@H]1[C@@H](C)N(C(=O)c2cc(Br)nn2-c2ncccc2Cl)[C@H](C)CN1C | 1,437,269,373 | [C][C@@H1][C@@H1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C@H1][Branch1][C][C][C][N][Ring2][Ring1][#Branch1][C] |
CCCCOCC[C@@H](NN)[C@@H](C)CCOC | 1,938,256,129 | [C][C][C][C][O][C][C][C@@H1][Branch1][Ring1][N][N][C@@H1][Branch1][C][C][C][C][O][C] |
COC[C@@H]1CCCN(c2nnc(C(=O)NC(C)C)n2C[C@@H](C(C)C)N2CCOCC2)C1 | 1,315,890,372 | [C][O][C][C@@H1][C][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][N] |
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(N(C)C)ccc3[N+](=O)[O-])C2)C1)n1cccc1C=O | 1,780,117,815 | [C][C@H1][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][N][C][=C][C][=C]... |
CCN[C@H]([C@H](O)c1cnn(C)c1)C(C)(C)CC | 1,943,363,911 | [C][C][N][C@H1][Branch1][#C][C@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C] |
c1csc(C(NCc2nccc3c2CCCC3)c2cccs2)c1 | 921,757,991 | [C][=C][S][C][Branch2][Ring1][O][C][Branch1][P][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
CCN1C(=O)CCc2cc(NC(=O)C(=O)N(C)[C@@H]3CCCN(Cc4ccccc4)C3)ccc21 | 546,101,466 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#C] |
C[C@H](CNC(=O)CCc1cnccn1)CNC(=O)CC(N)=O | 1,688,864,082 | [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O] |
O=C(CCCC1CC1)N1C[C@@H]2CCN(C(=O)CCc3ccoc3)[C@@H]2C1 | 1,489,221,092 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Ring1][=C][C][Ring1][P] |
Nc1n[nH]c(SCc2coc(C3CC3)n2)n1 | 865,342,730 | [N][C][=N][NH1][C][Branch1][P][S][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=N][Ring1][#C] |
Cc1c(Br)c(C(=O)N2CC3(CCCN3C(=O)CCc3cnn(C)c3)C2)nn1C | 1,843,033,430 | [C][C][=C][Branch1][C][Br][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][C][=N][N][Ring2][Ring1][#Branch2][C] |
NC(=S)[C@@H]1CCCN1C(=O)C1CC(F)(F)C1 | 383,343,954 | [N][C][=Branch1][C][=S][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
CCCNC[C@]1(C)CCN(C(=O)Cc2cn(C)c3ccccc23)C1 | 1,500,373,862 | [C][C][C][N][C][C@][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
CCn1c(C)cc(C(=O)NCC2(CCNC(=O)[C@@H]3C[C@H]3C)CC2)c1C | 1,383,905,961 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1][C] |
CCn1cc([C@@H](N)C2(COC)CC=CC2)cn1 | 2,001,654,954 | [C][C][N][C][=C][Branch1][P][C@@H1][Branch1][C][N][C][Branch1][Ring2][C][O][C][C][C][=C][C][Ring1][Branch2][C][=N][Ring1][#C] |
C=CCCC(=O)NCC1(O)CN(C(=O)C2(CCCC)CC2)C1 | 1,041,960,211 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
COc1cc(OC)cc(-c2nnc(N(C)[C@H]3CCSC3)n2CCn2cc(Cl)cn2)c1 | 1,697,297,923 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][P][C][=N][N][=C][Branch1][N][N][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1][N][Ring1][N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][N] |
COc1ccccc1OCC(=O)OCCSC[C@@H]1CCCCO1 | 1,856,992,764 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][C][S][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
Cc1ncc([C@H](O)[C@H]2CCC[C@@H]2F)n1C | 1,962,605,932 | [C][C][=N][C][=C][Branch1][=N][C@H1][Branch1][C][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][F][N][Ring1][=N][C] |
C[C@@H](CN(C)c1ccc(C#N)nn1)NC(=O)[C@@H](C)c1cncnc1 | 1,109,188,821 | [C][C@@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] |
CCOC(=O)c1cc(NC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)ccc1Cl | 604,260,301 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][Cl] |
CC(C)(C)OC(=O)NCCN1CCC[C@@H](C(=O)Nc2ccc3nc(C4CC4)oc3c2)C1=O | 1,149,224,140 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N][C][Ring2][Ring1][Branch1][=O] |
Cc1nccn1CCCC(=O)NC[C@]1(O)CCN(C(=O)[C@@H](C)C#N)C1 | 1,040,307,412 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][N] |
CC(=O)c1cc(S(=O)(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)ccc1Br | 775,712,197 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][C][=C][Ring2][Ring1][=Branch1][Br] |
O=C(N[C@@H]1CC2(CCCC2)Oc2ccccc21)N1C[C@H](C(F)(F)F)[C@@H](C(F)(F)F)C1 | 675,833,553 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] |
CC[C@@H](C)C(=O)N1CCC[C@@H](OC(=O)c2c(F)cccc2F)C1=O | 1,855,753,475 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P][=O] |
COc1ccc2c(c1)CCC[C@@H]2N(C)C(=O)NCc1cnn(C)c1 | 344,517,955 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
NC(=O)C1(NC2CCCCC2)CC2(CC2)C1 | 1,987,620,187 | [N][C][=Branch1][C][=O][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=N] |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCN[C@H]1CCN(C2CC2)C1 | 721,086,139 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][C][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CC1(C)C[C@@H](CN)CN1c1ncc(F)cn1 | 1,986,377,349 | [C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][N][C][N][Ring1][Branch2][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
CN1CCCC[C@H]1CCN1CC(O)(C2CC2)C1 | 89,678,433 | [C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
Cc1ncnc(N[C@H]2CCN[C@H]2C)c1F | 704,670,737 | [C][C][=N][C][=N][C][Branch1][#Branch2][N][C@H1][C][C][N][C@H1][Ring1][Branch1][C][=C][Ring1][=N][F] |
Cc1c(F)cccc1CNC[C@@H]1CC[C@@H]1O | 1,994,687,422 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][O] |
C[C@@H](N)c1ccc(O[C@H]2CCN(C)C2)cc1 | 259,491,811 | [C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][N][O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
C[C@@H]1CC[C@@H](NC(=O)C(F)(F)F)CN1[C@@](C)(CN)C1(C)CCCC1 | 2,074,246,219 | [C][C@@H1][C][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][N][Ring1][=N][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |