smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCCCN(C)c1nnc(Cn2nc(C)cc2C)n1C[C@@H]1CCC2(CCCCC2)O1 | 1,504,812,876 | [C][O][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C@@H1][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][#Branch2] |
CCn1cncc1CNCC1(N)CCCCC1 | 2,302,470,372 | [C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][C][Branch1][C][N][C][C][C][C][C][Ring1][#Branch1] |
CCc1cnc(CCn2c(C(=O)NC(CC)CC)nnc2N2CCC(F)(F)C2)s1 | 1,708,956,617 | [C][C][C][=C][N][=C][Branch2][Ring2][Branch1][C][C][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][=N][N][=C][Ring1][=N][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][S][Ring2][Ring1][O] |
CCCC1(c2n[nH]c(C3CC3)n2)CC(N)C1 | 2,210,331,385 | [C][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Branch1][C][N][C][Ring1][=N] |
CC(C)(C)OC(=O)NC1CC(O)(CNC[C@H](F)C2CCCCC2)C1 | 2,216,374,603 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][S][C][N][C][C@H1][Branch1][C][F][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S] |
CN(C/C=C\C(=O)N[C@@H]1CCc2ccccc2C1)CC(F)(F)F | 493,084,697 | [C][N][Branch2][Ring1][#Branch1][C][/C][=C][\C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F] |
CCC[C@@H](CO)CNc1ccnc2c(C)cnn12 | 2,057,127,186 | [C][C][C][C@@H1][Branch1][Ring1][C][O][C][N][C][=C][C][=N][C][=C][Branch1][C][C][C][=N][N][Ring1][#Branch2][Ring1][=Branch1] |
CCN[C@@H](C)C[C@@H](C)N1C[C@@H]2CN(C)C[C@@H]2C1 | 706,956,409 | [C][C][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C@@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
CC(C)(C)OC(=O)N1C[C@@](C)(CN[C@@H]2CCC23CNC3)CC1(C)C | 2,215,508,634 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][Branch1][=C][C][N][C@@H1][C][C][C][Ring1][Ring2][C][N][C][Ring1][Ring2][C][C][Ring1][#C][Branch1][C][C][C] |
CCCN1[C@H](C)Cc2ccccc2[C@@]12C=CN(Cc1cccc(OC)c1)C(=O)[C@@H]2Cc1ccc(F)cc1 | 963,229,026 | [C][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][O][C][=C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(Nc1ccc(I)cn1)c1cc(Br)cn2ccnc12 | 1,353,490,361 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][I][C][=N][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1] |
C[C@H](C(=O)OC[C@H]1CCC(=O)NC1)C1CC1 | 853,144,945 | [C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
C[C@H](CC(=O)NC[C@H](CO)NCc1nnnn1C)c1ccco1 | 1,448,950,200 | [C][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] |
CCC[C@@H](OCC)[C@H](NN)c1ccnc(C)n1 | 2,012,388,069 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C@H1][Branch1][Ring1][N][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] |
CC[C@](N)(C(=O)N[C@@H](C)C(F)F)C(F)(F)F | 1,939,648,344 | [C][C][C@][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccc(CC(=O)N[C@H](C)CN(C)C[C@@H](O)c2ccccc2)s1 | 1,379,799,563 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] |
S=c1nc([C@H]2CCOC23CCOCC3)[nH]o1 | 1,988,786,917 | [S][=C][N][=C][Branch1][#C][C@H1][C][C][O][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1][NH1][O][Ring1][#C] |
CN1C(=O)[C@H](C(=O)O)CC[C@H]1c1cccnc1 | 106,799,074 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCCN[C@H](CC1(C)CC1)[C@@H](C)CN(C(=O)OC(C)(C)C)C1CC1 | 2,014,359,017 | [C][C][C][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@@H1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)c1cc(Br)cc([C@@H](C[C@@]2(C)CC2(F)F)NN)c1 | 2,280,717,853 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring1][Ring1][C@@H1][Branch1][=C][C][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F][N][N][=C][Ring1][P] |
O=C(NC[C@@H]1CCN1C(=O)c1cccc(F)c1F)[C@@H]1CC=CCC1 | 1,688,031,677 | [O][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
CC[C@@H]1[C@@H](NC(=O)c2ncn(C)n2)CCN1c1cncc(C#N)n1 | 1,048,665,806 | [C][C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][N][Ring1][=C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
C[C@H](C[C@H](O)CC1CCC=CCC1)C(C)(C)NC(=O)OC(C)(C)C | 2,249,856,993 | [C][C@H1][Branch1][S][C][C@H1][Branch1][C][O][C][C][C][C][C][=C][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ncsc1CN(C)c1nnc(C(=O)NC(C)C)n1CC1(S(C)(=O)=O)CCC1 | 1,510,456,980 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][Branch2] |
OCCN(CC1CC1)C[C@@H]1CC12CCNCC2 | 1,944,040,123 | [O][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@@H1][C][C][Ring1][Ring1][C][C][N][C][C][Ring1][=Branch1] |
CC(C)NC(=O)[C@@H](C)NC(=O)c1cc(-c2cccc(Cl)c2)no1 | 412,855,337 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N] |
CO[C@H](C)c1nc(=NCc2ccc3c(c2)OC(F)(F)O3)s[nH]1 | 424,723,911 | [C][O][C@H1][Branch1][C][C][C][=N][C][=Branch2][Ring1][Branch2][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][S][NH1][Ring2][Ring1][C] |
COCCN(CCF)c1nnc(-c2cc(C)nc3ccccc23)n1C | 828,351,801 | [C][O][C][C][N][Branch1][Ring2][C][C][F][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][Ring1][S][C] |
COCCN(C)S(=O)(=O)[C@H]1CCCN(C(=O)NC[C@H](C)N2CCc3ccccc32)C1 | 487,361,142 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][Branch1] |
CC1([C@H](N)CN2CCC(F)CC2)CC1 | 1,930,437,477 | [C][C][Branch1][P][C@H1][Branch1][C][N][C][N][C][C][C][Branch1][C][F][C][C][Ring1][#Branch1][C][C][Ring1][=N] |
CCO[C@H]1C[C@@H](O)C12CCN(C(=O)C(=O)Nc1ccc(Cl)c(S(C)(=O)=O)c1)CC2 | 472,421,946 | [C][C][O][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1] |
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)N2C[C@H](C)Cc3cc(Br)cnc32)o1 | 1,850,895,251 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][Ring1][N][O][Ring2][Ring1][#Branch2] |
Cc1cc(Br)c(F)c(CN[C@@H]2CC[C@@]3(C(C)C)C[C@H]23)c1 | 2,179,078,004 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][N][C@@H1][C][C][C@@][Branch1][=Branch1][C][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] |
CSc1ccccc1[C@H](N)c1sc(C)c(C)c1Br | 2,221,831,255 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][Br] |
NN[C@H](C[C@H]1C=CCC1)[C@H]1CCn2ncnc2C1 | 2,046,637,501 | [N][N][C@H1][Branch1][=Branch2][C][C@H1][C][=C][C][C][Ring1][Branch1][C@H1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
COc1ccc(C2=C(O)C(=O)N(c3cc(F)ccc3F)[C@H]2c2ccc(N(C)C)cc2)cc1OC | 526,561,389 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C@H1][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=C][O][C] |
N#Cc1cccc(C#N)c1NCc1nc(-c2nn[nH]n2)cs1 | 1,606,380,042 | [N][#C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][C][C][=N][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][S][Ring1][#Branch2] |
COc1c(C(=O)Nc2ccc(C3(NC(=O)CCC(C)C)CCC3)cc2)ccc(F)c1F | 1,790,728,571 | [C][O][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][N][F] |
C[C@H](CCCCN)NCC12CC(C)(CO1)C2 | 1,936,468,350 | [C][C@H1][Branch1][=Branch1][C][C][C][C][N][N][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
O[C@]1(C2=CCCO2)C[C@@H]2CSC[C@@H]2C1 | 1,955,590,932 | [O][C@][Branch1][Branch2][C][=C][C][C][O][Ring1][Branch1][C][C@@H1][C][S][C][C@@H1][Ring1][Branch1][C][Ring1][=N] |
CCOC(=O)c1cc(=O)n(CC(=O)Nc2cc(C)cc(C)c2)cc1C | 919,021,697 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] |
C[C@H]1CCC[C@@H](C)N1C1(CC(=O)O)CNC1 | 686,015,117 | [C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N][C][Ring1][Branch2] |
CC(C)(C)/C=C/C(=O)NCC1(O)CCC1 | 492,037,050 | [C][C][Branch1][C][C][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
CN(C(=O)OC(C)(C)C)C1(CN[C@H]2CCCc3c2cnn3C)CC1 | 2,000,197,957 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][P][C][N][C@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][Ring1][#C] |
Cc1sc(C(=O)N2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cc1Br | 1,970,700,596 | [C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][P][Br] |
CCO[C@H](C(=O)N1CCC([C@@H](C)NCc2conc2C)CC1)C1CC1 | 1,418,825,329 | [C][C][O][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C@@H1][Branch1][C][C][N][C][C][=C][O][N][=C][Ring1][Branch1][C][C][C][Ring1][S][C][C][C][Ring1][Ring1] |
C[C@@H](CN)CCOc1ncc2ccccc2n1 | 2,002,980,243 | [C][C@@H1][Branch1][Ring1][C][N][C][C][O][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] |
COc1cc(C(=O)N2CC[C@@]3(C2)CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2C)CCO3)nn1C | 1,780,435,398 | [C][O][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][C][C][O][Ring2][Ring1][Ring2][=N][N][Ring2][Ring1][=C][C] |
CCn1ccc(C(=O)NC/C=C\CNCc2cc(C)cc(C)c2)n1 | 1,699,314,714 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] |
CSCC1(C)CN(C[C@@H](C)CCN)C1 | 1,886,000,513 | [C][S][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C@@H1][Branch1][C][C][C][C][N][C][Ring1][O] |
C[C@]1(CN[C@H]2CCC[C@@H]2F)CCCCN1 | 1,962,556,058 | [C][C@][Branch1][O][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][F][C][C][C][C][N][Ring1][=C] |
O=C(NC[C@H]1CC[C@@H](c2ccccc2)O1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 | 460,854,646 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] |
CCN(C)[C@@](C)(CC(=O)O)[C@H](C)OC | 2,241,760,544 | [C][C][N][Branch1][C][C][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][O][C] |
CCn1cnc([C@@H](NN)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)c1 | 2,016,402,841 | [C][C][N][C][=N][C][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][N][N][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Ring1][#C] |
CCOc1ccc(NCC(=O)N(C)C2CCC(C)CC2)c(C(N)=O)c1 | 153,965,283 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][=Branch1] |
Cn1cc(-c2cc(F)ccc2NC(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)cn1 | 477,695,934 | [C][N][C][=C][Branch2][Ring2][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][N][=N][Ring1][#C][C][=N][Ring2][Ring1][=C] |
C=CCS(=O)(=O)CCn1c([C@H](C)CC)nnc1N1C[C@H](CC)[C@@H](N2CCOCC2)C1 | 1,760,548,886 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C@H1][Branch1][Ring1][C][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@@H]1C[C@H]2CN(c3nnccc3CN)C[C@H]12 | 1,995,056,877 | [C][C@@H1][C][C@H1][C][N][Branch1][O][C][=N][N][=C][C][=C][Ring1][=Branch1][C][N][C][C@H1][Ring1][#C][Ring1][=N] |
C[C@@H](NC(=O)Nc1ccc(Cl)cc1Br)c1nc(-c2cccc(F)c2)no1 | 478,735,848 | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N] |
O=C(O)[C@H]1CCCN1[C@@H]1CCCCNCC1 | 2,244,869,619 | [O][=C][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C@@H1][C][C][C][C][N][C][C][Ring1][Branch2] |
Cc1ccn(C[C@@H](C)C(=O)N(C)C[C@H](C)NCc2ccccc2F)n1 | 1,448,664,801 | [C][C][C][=C][N][Branch2][Ring1][=C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][Branch2] |
CCc1ncoc1C(=O)N1C[C@H]2CC[C@H]1[C@@H](CNC/C=C\Cl)C2 | 1,655,290,388 | [C][C][C][N][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C][N][C][/C][=C][\Cl][C][Ring1][N] |
CC[C@H]1[C@H](O)CCN1S(=O)(=O)C1CCS(=O)(=O)CC1 | 2,273,241,083 | [C][C][C@H1][C@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CC[C@H](C2CC2)C1 | 1,722,693,388 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CCOCCC1(C(=O)NC2COC2)CCC1 | 634,257,032 | [C][C][O][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Ring2][C][C][C][Ring1][O] |
CO[C@@H](C(=O)c1ncc(C)cn1)[C@@H]1CCCO1 | 2,008,275,056 | [C][O][C@@H1][Branch1][S][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CC/C=C(\C)C(=O)N[C@H]1CN(Cc2nc(C(C)C)no2)CC1(C)C | 1,282,791,512 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][Ring1][=C][Branch1][C][C][C] |
CC(C)[C@@H]1CCN(CC(=O)NCc2ccccc2Cn2cccn2)C1 | 438,484,353 | [C][C][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][=Branch1] |
CO[C@H](C)CC(=O)N[C@H]1CCN(CCCOC(C)C)CC(C)(C)C1 | 1,264,750,169 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][C][O][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
Cn1ccnc1C[C@@]1(O)CCN(C(=O)OC(C)(C)C)[C@@H]1C(C)(C)C | 2,014,539,331 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C@@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](NC(=O)/C=C\c1ccc[nH]1)C1CN(C(=O)[C@@H]2CC23CCCC3)C1 | 1,286,192,937 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CC[C@@H]1CC[C@@]1(O)[C@H](N)c1ccc2nccn2c1 | 2,048,135,185 | [C][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][C][O][C@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
CCN(CCNc1nc(C)cc(C#N)n1)C(=O)CN(C)C(=O)COC | 1,106,976,691 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C] |
CC/C(C)=C\C(=O)NCCN(C)CC(=O)Nc1ccc2c(c1)CCC2 | 1,492,244,700 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
CCCc1nnsc1C(=O)NCC[C@@H](Br)C1CC1 | 2,029,909,192 | [C][C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][Br][C][C][C][Ring1][Ring1] |
CN(C[C@H]1CCC(F)(F)C1)C(=O)[C@@]1(C)CCN1 | 2,000,066,188 | [C][N][Branch1][#C][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][Ring1][Branch1] |
O=C(CN1CCC(CCO)CC1)c1sccc1Br | 400,927,973 | [O][=C][Branch1][#C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Br] |
CC1=C(C)C[C@@H](C(=O)N[C@H](C)CNC(=O)c2ncoc2C2CC2)CC1 | 1,744,742,217 | [C][C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] |
CC(C)COC(=O)N1C[C@@H]2CNC[C@]2(C)C1 | 702,086,617 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2] |
COC[C@H]1C=CCN1c1ncc([C@@H](C)N)s1 | 1,985,671,695 | [C][O][C][C@H1][C][=C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][S][Ring1][Branch2] |
C[C@H]1C[C@@H]1N(C)[C@H]1CC(F)(F)C[C@@H]1O | 1,888,080,429 | [C][C@H1][C][C@@H1][Ring1][Ring1][N][Branch1][C][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Ring1][#Branch1][O] |
C[C@@H](C(=O)O)[C@@H](C)N(C)Cc1cncnc1 | 1,984,237,514 | [C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1] |
COC(=O)c1cccn(CC(=O)N[C@@H](C)Cn2cncn2)c1=O | 1,361,707,608 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][C][=O] |
COc1ccc(C(=O)[C@H](C)n2nnc(-c3cscn3)n2)cc1Cl | 1,656,903,171 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][N][=N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][Cl] |
O=C(NS(=O)(=O)c1cccc2cnccc12)[C@@]12CCCC[C@@H]1C2 | 870,194,986 | [O][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CC1=C[C@H](C)C[C@@H]([C@H](O)c2nncn2C)C1 | 382,378,243 | [C][C][=C][C@H1][Branch1][C][C][C][C@@H1][Branch1][=N][C@H1][Branch1][C][O][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][#C] |
CC(=O)N1CCN(CC/N=C(/O)N(C)c2ccc(F)cc2)CC1 | 330,525,335 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][C][/N][=C][Branch1][C][/O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] |
O[C@@H]1CCCC[C@H]1O[C@H]1CCC[C@@]12CCNC2 | 1,949,831,028 | [O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C@H1][C][C][C][C@@][Ring1][Branch1][C][C][N][C][Ring1][Branch1] |
CCc1nnc(CN2CCC[C@@H](NC(=O)c3cc(C#N)c[nH]3)C2)n1C | 1,007,056,866 | [C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][S][N][Ring2][Ring1][=Branch1][C] |
COC[C@@H]1CN(c2nnc(C(=O)NC(C)C)n2CCOc2c(C)cccc2C)CCO1 | 1,712,278,847 | [C][O][C][C@@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][O][Ring2][Ring1][N] |
CSc1nc2ncnc(N3CC[C@H](B(O)O)C3)c2s1 | 585,072,861 | [C][S][C][=N][C][=N][C][=N][C][Branch1][#C][N][C][C][C@H1][Branch1][=Branch1][B][Branch1][C][O][O][C][Ring1][Branch2][=C][Ring1][=C][S][Ring1][P] |
CCOC(=O)C1(C(=O)CSC)CC1 | 699,345,401 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][C][S][C][C][C][Ring1][Branch2] |
COc1cccc([C@@H](C)CC(=O)NCCCNC(=O)c2ccco2)c1 | 1,283,169,572 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
CN[C@H](c1cncnc1)[C@@H](O)CCCC1CC1 | 1,943,443,315 | [C][N][C@H1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][Ring1] |
O=C1NCC[C@H]1Nc1ccc(OC(F)(F)F)c(Br)c1 | 280,037,140 | [O][=C][N][C][C][C@H1][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][N] |
CO[C@@H](C)CC(=O)N1CC[C@H](NC(=O)CCC2CCCCC2)[C@H]1C | 1,427,053,971 | [C][O][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][S][C] |
CC[C@@H](CCN)[C@@H](O)c1cnc(C)n1C(F)F | 2,248,781,886 | [C][C][C@@H1][Branch1][Ring2][C][C][N][C@@H1][Branch1][C][O][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][F][F] |
C[C@H](Sc1ccccn1)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@](C)(O)C(F)(F)F)CCO2 | 1,784,415,013 | [C][C@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][O][Ring1][S] |
COc1cc(CC(=O)N2CC3(CCCN3C(=O)c3cnc(C)[nH]3)C2)cc(OC)c1OC | 1,841,713,471 | [C][O][C][=C][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][NH1][Ring1][=Branch1][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
Cc1cc(Br)c(C(=O)CC(F)(F)C(F)(F)F)s1 | 713,218,049 | [C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][S] |