smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN[C@H](c1cnn(C2COC2)c1)c1cc(C)sc1Br | 2,278,935,440 | [C][N][C@H1][Branch1][S][C][C][=N][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=Ring1][=Branch2][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Br] |
CC(C)(C)OC(=O)N[C@@H](C(=O)c1ccnc2ccnn12)C1(C)CC1 | 2,307,959,870 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][Ring2] |
O=C1CN(C(=O)C(=O)Nc2ccc(N3CCOCC3)c3ccncc23)[C@H]2CCCC[C@@H]2N1 | 439,213,713 | [O][=C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][S][Ring1][=Branch1][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring2][Ring1][#C] |
COc1cnc(NCc2ccc(OCCN3CCCC3)cc2)nc1 | 685,916,083 | [C][O][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch1] |
CO[C@@]1(C)CCN(C(=S)NC2CCCC2)C1 | 380,740,454 | [C][O][C@@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=S][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] |
CCC[C@H]1CCCC[C@@H]1CNC(=O)NCC(=O)N(CC)OCC | 1,683,161,022 | [C][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][O][C][C] |
CC(C)C[C@H](CO)[C@H](NC(=O)OC(C)(C)C)c1ccc(C2CC2)cc1 | 1,927,298,505 | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] |
CCC1CCN(C(=O)[C@]2(O)CCCN(Cc3ccccc3)C2)CC1 | 1,412,568,590 | [C][C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCOC1=O)C2)c1cc(O)ccc1F | 1,780,906,151 | [O][=C][Branch2][Ring1][P][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][Ring1][Branch1][=O][C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][F] |
COCCO[C@@H]1COCC[C@@H]1NC(=O)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 | 511,929,091 | [C][O][C][C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][F][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S] |
Nc1cccc2oc(CN3CC=C[C@@H](O)C3)nc12 | 2,046,464,761 | [N][C][=C][C][=C][C][O][C][Branch1][=N][C][N][C][C][=C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=N][C][Ring1][P][=Ring1][=N] |
CCN(CCN[C@H](C)c1csnn1)C(=O)[C@H]1C[C@@H]1c1ccccc1 | 1,445,302,562 | [C][C][N][Branch1][#C][C][C][N][C@H1][Branch1][C][C][C][=C][S][N][=N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C[C@@H](N)c2cccnc2)CC1)n1cncn1 | 1,832,205,898 | [C][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][P][N][C][=N][C][=N][Ring1][Branch1] |
CNC(=O)CC(=O)N1CCCC[C@H]1CCNc1cncc(C#N)n1 | 1,105,065,363 | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
OC[C@@H]1CCN1C[C@H]1CC(F)(F)C12CCC2 | 2,243,143,703 | [O][C][C@@H1][C][C][N][Ring1][Ring2][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CC(C)[C@H]1CCCN(c2nnc(CN3CCCC3=O)n2CCCOCC2CCOCC2)C1 | 1,359,733,130 | [C][C][Branch1][C][C][C@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=N] |
CCN1CCCN(c2nnc(COc3ccc(C)cc3)n2CCCCSC)CC1=O | 1,502,308,382 | [C][C][N][C][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][C][C][S][C][C][C][Ring2][Ring1][O][=O] |
Cc1noc(C)c1[C@@H](C)C(=O)NC[C@H](NC(=O)CCC(C)C)C1CC1 | 1,524,465,969 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CCOC(=O)[C@H](C)N1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2[C@@H]1CC | 1,999,259,930 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][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@@H1][Ring1][#C][C][C] |
CC1(C)CN(C(=O)COCC2CC2)C[C@H]1NCc1cccc(F)c1 | 1,379,690,336 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CN(C[C@@H]1C=CCN1)[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]21 | 1,911,298,576 | [C][N][Branch1][=Branch2][C][C@@H1][C][=C][C][N][Ring1][Branch1][C@@H1][C@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
C[C@@H](C(=O)N[C@H]1CCN(Cc2coc(C3CC3)n2)C1)C(C)(F)F | 1,438,197,407 | [C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][S][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=C][C][Branch1][C][C][Branch1][C][F][F] |
CC1(C)[C@@H](CN[C@H]2C[C@H]2C(F)(F)F)C[C@H]1N | 1,989,483,584 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][N][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][C][C@H1][Ring1][=C][N] |
Cc1ncc(CN2CC[C@@H](N)C2(C)C)s1 | 1,909,272,538 | [C][C][=N][C][=C][Branch1][S][C][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][Branch1][C][C][C][S][Ring1][=C] |
C[C@@H]1CCOC[C@@H]1NC1CC(F)(F)C1 | 1,932,274,943 | [C][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
COC(=O)[C@H](C1CC1)[C@](C)(N)[C@@H]1CC1(C)C | 1,979,590,995 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@][Branch1][C][C][Branch1][C][N][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C[C@@H]1CNCCN([C@@H]2C[C@H]3C[C@H]2CC3(F)F)C1 | 1,996,010,614 | [C][C@@H1][C][N][C][C][N][Branch1][S][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C][Ring1][Branch1][Branch1][C][F][F][C][Ring1][S] |
CC[C@H](N)CC(=O)N(C)C[C@]12C[C@](C)(CO1)C2 | 1,909,840,087 | [C][C][C@H1][Branch1][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@][C][C@][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
CO[C@@H]1CC[C@](OCCC(=O)O)(c2ccc(Br)cn2)C1 | 2,290,962,321 | [C][O][C@@H1][C][C][C@][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring2][Ring1][C] |
Cc1cc(N2CC=C[C@]2(C)CO)c(N)cn1 | 2,211,773,859 | [C][C][=C][C][Branch1][=N][N][C][C][=C][C@][Ring1][Branch1][Branch1][C][C][C][O][=C][Branch1][C][N][C][=N][Ring1][#C] |
C=C1CCC(C(=O)NC2CN(C(=O)c3cc(=O)n(C)cn3)C2)CC1 | 999,113,982 | [C][=C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
COCc1ccc(CC(=O)[C@H](N)C2CC2)cc1 | 2,016,781,763 | [C][O][C][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] |
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)[C@H]2NOC1CCOCC1 | 2,249,359,842 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C@H1][Ring1][=Branch1][N][O][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](CNC(C)(C)C)OC(=O)N1C[C@H]2C[C@@H]2C1 | 2,250,577,156 | [C][C@H1][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
COC(=O)[C@@H](C(C)C)[C@@]1(N)CCC=C1C | 1,927,407,464 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@][Branch1][C][N][C][C][C][=C][Ring1][=Branch1][C] |
C[C@H](NC[C@@]1(C)CC=CCO1)[C@@H]1[C@H]2CN[C@H]1C2 | 2,301,896,752 | [C][C@H1][Branch1][=C][N][C][C@@][Branch1][C][C][C][C][=C][C][O][Ring1][#Branch1][C@@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1] |
Cc1nc(C[C@]2(C(=O)O)C[C@@H](C)CN(C(=O)OC(C)(C)C)C2)co1 | 723,654,930 | [C][C][=N][C][Branch2][Ring2][Ring1][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][=C][O][Ring2][Ring1][#Branch1] |
O[C@@H]1CC[C@H](N[C@@H]2C[C@H]3[C@H]4CC[C@@H](O4)[C@@H]23)C1 | 1,896,411,260 | [O][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][C@@H1][C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][=Branch2][Ring1][#Branch1][C][Ring1][#C] |
Cc1c(Br)csc1C(=O)[C@@H](O)[C@H]1CC2(CC2)CN1 | 2,321,262,084 | [C][C][C][Branch1][C][Br][=C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1] |
CC[C@@H](C)C(=O)N(C)[C@@H]1CCN(Cc2cccc3nsnc23)C1 | 1,400,691,167 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C] |
CCCC(=O)N1C[C@@H](CN2CCO[C@H](c3ccc(Br)s3)C2)CCC1=O | 1,857,055,816 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][C][O][C@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][=O] |
N[C@@]12CCC[C@@]1(F)CN(C(=O)c1ccccc1)C2 | 2,077,384,744 | [N][C@@][C][C][C][C@@][Ring1][Branch1][Branch1][C][F][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
Cc1ccccc1[C@H](CN)N1CC2(CC(O)C2)C1 | 2,029,654,089 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Ring1][C][N][N][C][C][Branch1][=Branch2][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][Branch2] |
CC(C)n1ncnc1C(=O)[C@]1(O)CCC1(C)C | 1,943,309,233 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][C][Ring1][Branch1][Branch1][C][C][C] |
CC[C@H]1CCNC[C@H]1Cc1cn(CC)nn1 | 1,915,875,757 | [C][C][C@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][C][=C][N][Branch1][Ring1][C][C][N][=N][Ring1][#Branch1] |
C[C@H](O)CN(CC(C)(C)C)c1cc(F)n(C)n1 | 2,250,505,009 | [C][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][F][N][Branch1][C][C][N][=Ring1][#Branch1] |
C[C@@](O)(C(=O)c1cc(F)cc(Br)c1F)c1ccncn1 | 2,288,363,567 | [C][C@@][Branch1][C][O][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CCCN=c1[nH]ccc(=N[C@@H]2C[C@@H]2C2CCC2)[nH]1 | 2,079,397,895 | [C][C][C][N][=C][NH1][C][=C][C][=Branch1][=N][=N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][NH1][Ring1][=C] |
C[C@H](CN(C)CC(=O)N1CCC1)NC(=O)C[C@H]1CCN(C)C1=O | 1,439,338,029 | [C][C@H1][Branch1][P][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] |
CCc1cnc(O)c(C(=O)N(CC)[C@H](C)CNC(=O)C[C@@H](C)CC)c1 | 1,445,298,715 | [C][C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
Cc1cc(C)c(NC(=O)CNC(=O)Nc2cccc(OCc3cccc(F)c3)c2)c(C)c1 | 511,322,673 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][#C] |
O=C(O)c1ccoc1C(=O)NC[C@@H]1C[C@@H]1F | 1,896,345,923 | [O][=C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][F] |
COc1cncc(/C=C/CCN2CCC(NC3CCOCC3)CC2)c1 | 1,413,060,065 | [C][O][C][=C][N][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][C][N][C][C][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] |
CC(C)c1nsc(CNCC2(NC(=O)C(C)(C)F)CCCC2)n1 | 1,438,366,822 | [C][C][Branch1][C][C][C][=N][S][C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring2] |
Cc1ccc(CNc2cc(Br)cnc2Cl)c(F)c1 | 686,501,123 | [C][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Cl][C][Branch1][C][F][=C][Ring1][P] |
CC[C@@H](NC(=O)c1cc(-c2ccccc2Cl)[nH]n1)[C@H](O)C(F)F | 295,560,823 | [C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][N][=Ring1][N][C@H1][Branch1][C][O][C][Branch1][C][F][F] |
CN(C[C@H]1CCN(C(=O)COCC2CC2)C1)C[C@@H]1CCC(F)(F)C1 | 1,377,749,229 | [C][N][Branch2][Ring1][#Branch1][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
O=C(O)C[S@](=O)C[C@H]1CC[C@@H]2C[C@@H]2C1 | 1,954,936,581 | [O][=C][Branch1][C][O][C][S@][=Branch1][C][=O][C][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
C/C(=C\Br)CN1CCC[C@H]1CN | 2,209,015,659 | [C][/C][=Branch1][Ring1][=C][\Br][C][N][C][C][C][C@H1][Ring1][Branch1][C][N] |
CCOC(=O)NCCC(=O)N[C@H]1C[C@]2(CCN(C(=O)OC(C)(C)C)C2)Oc2ccccc21 | 1,646,554,292 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C@H1][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][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] |
C=C/C(C)=C/CC(=O)N(C)C[C@@H]1CCN(C(=O)c2cnoc2CC)C1 | 1,530,159,957 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][=C] |
CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2noc(C3CC3)n2)c(Cl)c1 | 740,787,015 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch1] |
O=C(NCc1ccccc1F)Nc1cn(Cc2ccccc2)nn1 | 356,454,768 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N] |
NC(=S)c1nccc(OCC2CCCC2)n1 | 309,317,201 | [N][C][=Branch1][C][=S][C][=N][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=N] |
C=C1CCC(C(=O)N2CC[C@H](N(C)[C@H](C)C(=O)NC(N)=O)C2)CC1 | 1,192,181,252 | [C][=C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] |
CCc1cc(CN)cc(N2CCC[C@H]2COC)n1 | 696,496,668 | [C][C][C][=C][C][Branch1][Ring1][C][N][=C][C][Branch1][O][N][C][C][C][C@H1][Ring1][Branch1][C][O][C][=N][Ring1][S] |
CCOc1ccc(-c2nnc(N3CCC[C@@H]4CC[C@@H]43)n2CC[S@@](=O)CC)cc1OC | 1,746,798,045 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][=C][Branch1][=N][N][C][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2][N][Ring1][=N][C][C][S@@][=Branch1][C][=O][C][C][C][=C][Ring2][Ring1][=Branch2][O][C] |
COc1ccccc1CCNc1cnnn1C | 302,299,612 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=C][N][=N][N][Ring1][Branch1][C] |
Cc1cc(Br)cc(C)c1NS(=O)(=O)CCCCO | 219,687,548 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][O] |
CC(C)[C@@H]1C[C@](O)(C(=O)C2CCCCC2)CN1 | 2,304,353,893 | [C][C][Branch1][C][C][C@@H1][C][C@][Branch1][C][O][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][N][Ring1][=C] |
CN(C[C@@H](O)CN(C)C(=O)c1cnn(C)n1)C(=O)CCCF | 1,425,908,957 | [C][N][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][F] |
Cc1cc(OCC(=O)N2CCCC[C@@H]2CC(N)=O)ccc1C(C)C | 497,237,276 | [C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][N][=O][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
C[C@@H]1CN[C@@H](C)[C@H](N(C)CC(F)F)C1 | 2,209,752,488 | [C][C@@H1][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][O][N][Branch1][C][C][C][C][Branch1][C][F][F][C][Ring1][=N] |
C[C@@H](CCNCc1cnnn1C)NC(=O)[C@H]1CCNC(=O)CC1 | 1,568,661,760 | [C][C@@H1][Branch1][=N][C][C][N][C][C][=C][N][=N][N][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
CC(=O)[C@H](C)NC(=O)[C@H]1Cc2ccccc2O1 | 86,514,908 | [C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
CCN(CCNC(=O)C[C@@H]1C[C@H]1C1CC1)C(=O)CCC(F)(F)F | 1,528,994,817 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CC[S@@](C)(=O)=NC(=O)c1ccc(F)cc1N | 395,741,761 | [C][C][S@@][Branch1][C][C][=Branch1][C][=O][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] |
NC[C@@H]1CC[C@H]1Nc1nccc(C(F)(F)F)n1 | 2,012,870,338 | [N][C][C@@H1][C][C][C@H1][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
CCCN[C@@H]1C[C@@H](C)C[C@H]1Cc1nnn(C)n1 | 2,023,609,394 | [C][C][C][N][C@@H1][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@@H]1CN(CC2(C)COC2)C[C@@]1(C)C(=O)O | 1,897,310,057 | [C][C@@H1][C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][C@@][Ring1][O][Branch1][C][C][C][=Branch1][C][=O][O] |
CC[C@](N)(C[C@@H]1C[C@H]2COC[C@H]2O1)C(C)C | 1,896,160,426 | [C][C][C@][Branch1][C][N][Branch1][=C][C][C@@H1][C][C@H1][C][O][C][C@H1][Ring1][Branch1][O][Ring1][Branch2][C][Branch1][C][C][C] |
COC(=O)CCN(Cc1cccc(F)c1F)C(=O)COc1ccc2c(C)cc(=O)oc2c1 | 743,790,904 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] |
O=C(CCn1ccnc1)N[C@@H](CO)CNC(=O)[C@@H]1CCCO1 | 1,412,762,803 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@@H]1CC[C@@H]1N(C)[C@@H](CN)c1cnco1 | 1,974,979,763 | [C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][=C][N][=C][O][Ring1][Branch1] |
N[C@@H](c1c(F)cccc1F)[C@@H]1[C@@H]2COC[C@@H]21 | 1,902,443,617 | [N][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
O=C(c1cc2n(n1)CCC2)N1CC[C@@]2(C1)CN(C(=O)c1cc(C(F)(F)F)c[nH]1)CCO2 | 1,778,667,479 | [O][=C][Branch1][#C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Ring1][=Branch1][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] |
O=C(Cc1c[nH]c2nccc(Cl)c12)N1CCOc2ccncc21 | 1,450,192,217 | [O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
C[C@H]1CN(C(=O)/C=C/C(C)(C)N)CC(C)(C)O1 | 1,948,131,492 | [C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][S] |
CC[C@H](C)[C@H](O)[C@@H](NC)c1nnc(C)s1 | 1,929,364,343 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][N][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] |
CC1(C)CC=CCN(C(=O)[C@H]2CCCCN2)C1 | 1,974,162,856 | [C][C][Branch1][C][C][C][C][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][S] |
CO[C@@H]1C[C@H]1C[C@H](O)[C@@H]1OCC[C@H]1C | 2,297,165,214 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][C@H1][Branch1][C][O][C@@H1][O][C][C][C@H1][Ring1][Branch1][C] |
CC(=O)c1ccc(S(=O)(=O)N(C)CCCc2nc([C@H]3CCS(=O)(=O)C3)no2)cc1 | 1,320,313,333 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][#Branch2] |
CC=CCOCc1csc(CNC)n1 | 1,911,540,737 | [C][C][=C][C][O][C][C][=C][S][C][Branch1][Ring2][C][N][C][=N][Ring1][Branch2] |
CC1(C)C[C@](C(=O)O)(N2CCC[C@@H]3C[C@H]32)CO1 | 2,304,963,244 | [C][C][Branch1][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][N][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1][C][O][Ring1][S] |
CCOC(=O)CC(C)(C)CC(=O)N[C@@H](CC)C(=O)OC(C)(C)C | 1,417,559,920 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nc(C(=O)Nc2cnc(O)cc2C)co1 | 669,954,962 | [C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][O][Ring1][S] |
COC(=O)[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(OC(F)F)cc2)C1 | 1,618,872,267 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][O] |
CN(CCCCCF)C[C@@H]1CO[C@H]2COC[C@H]12 | 2,019,323,869 | [C][N][Branch1][#Branch1][C][C][C][C][C][F][C][C@@H1][C][O][C@H1][C][O][C][C@H1][Ring1][Branch2][Ring1][Branch1] |
Cc1cc(N2CC[C@@H](OC(=O)[C@@H]3CCC(F)(F)C3)C2)nc(C)n1 | 1,849,524,151 | [C][C][=C][C][Branch2][Ring1][=N][N][C][C][C@@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Ring1][#C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] |
CNCc1cncc(N2CCn3cccc3C2)n1 | 2,051,349,100 | [C][N][C][C][=C][N][=C][C][Branch1][=C][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][#C] |