smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC(=O)[C@@]1(N)CCOc2c(C(C)C)cccc21 | 261,101,527 | [C][O][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][Ring1][=C] |
CC[C@H](C(=O)N[C@@]12CCCNC[C@H]1C2)C(C)C | 1,943,095,653 | [C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@][C][C][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][Branch2][C][Branch1][C][C][C] |
CCC[C@@H]1C[C@@H](N(C)c2c[nH]ccc2=N)CO1 | 2,013,194,005 | [C][C][C][C@@H1][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][O][Ring1][=C] |
CCOC(=O)CCc1cc(NC[C@H]2CC2(Cl)Cl)nc(C)n1 | 865,410,740 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][N][N][C][C@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][=N][C][Branch1][C][C][=N][Ring1][=C] |
Cc1cc(Cl)c(NC(=O)N2CCC[C@H]([C@H](C)NC(=O)OC(C)(C)C)C2)cc1Cl | 752,314,359 | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch2][Cl] |
Cc1ccc(C#N)c(N2C[C@@H](NC(=O)[C@]3(C)CCC(=O)N3)[C@H](C)C2)n1 | 1,042,473,169 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][S][N][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] |
CC[S@@](=O)CCNc1nnc(C(C)(C)C)o1 | 849,165,009 | [C][C][S@@][=Branch1][C][=O][C][C][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2] |
C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1cnccc1C#N | 358,579,942 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N] |
CON(c1nc(Cl)ncc1N)C(C)C | 1,928,627,319 | [C][O][N][Branch1][=N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C] |
CCc1nsc([C@H](N)[C@H]2CC23CC3)n1 | 1,956,004,026 | [C][C][C][=N][S][C][Branch1][=C][C@H1][Branch1][C][N][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][=N][Ring1][N] |
CC1(Oc2nc(C(=O)O)ns2)CCC1 | 1,907,703,137 | [C][C][Branch1][S][O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][S][Ring1][Branch2][C][C][C][Ring1][=N] |
COC[C@H](C(C)C)N1CC[C@@H]2[C@@H](C1)[C@@H]2C(=O)O | 721,760,224 | [C][O][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
CC[C@@H](O)CN(Cc1ccccc1)C(=O)CC1(CNC(=O)OC(C)(C)C)CCOCC1 | 2,010,149,502 | [C][C][C@@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][C][Ring1][#C] |
COCCn1nccc1[C@]1(O)CCC2(CC2)C1 | 2,021,772,552 | [C][O][C][C][N][N][=C][C][=C][Ring1][Branch1][C@][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
COC(=O)C1CN(S(=O)(=O)N[C@H](C)c2n[nH]c(C)n2)C1 | 2,164,301,576 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][S] |
CC(C)OC(=O)C[C@@H]1CCCN(C(=O)c2ccccc2OCc2ccc(Cl)cc2)C1 | 598,790,333 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
CC[C@H](OC[C@@](C)(CC)OC)[C@@H](C)N | 720,194,808 | [C][C][C@H1][Branch1][=N][O][C][C@@][Branch1][C][C][Branch1][Ring1][C][C][O][C][C@@H1][Branch1][C][C][N] |
CCCCC(=O)N[C@]12CCC[C@@H]1N(C(=O)c1ccc(OC)nc1)CC2 | 1,370,874,675 | [C][C][C][C][C][=Branch1][C][=O][N][C@][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] |
O=C(N[C@H](CO)C[C@H](O)c1ccccc1)c1cc(OCC(F)(F)F)c2ccccc2n1 | 772,826,552 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][Branch1][Ring1][C][O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S] |
CCN[C@@H](c1ccncc1)[C@@H]1CO[C@@H](C)CN1C(=O)OC(C)(C)C | 1,906,420,968 | [C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][O][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)c1cn([C@H]2CCN(Cn3[nH]c(-c4ccc(OC)cc4OC)nc3=S)C2)nn1 | 760,532,646 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][Branch1][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][N][NH1][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=N][C][Ring1][#C][=S][C][Ring2][Ring1][=Branch1][N][=N][Ring2][Ring1][O] |
CCCc1c(NCC2Cc3ccccc3C2)cnn1-c1ccccc1 | 1,621,236,425 | [C][C][C][C][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@H]21 | 95,877,751 | [C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][C@H1][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] |
C[C@H]1CC[C@@H](N(C)Cc2cc(CO)on2)CO1 | 2,010,891,538 | [C][C@H1][C][C][C@@H1][Branch1][P][N][Branch1][C][C][C][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1][C][O][Ring1][S] |
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccn(Cc3ccncc3)n2)cc1OC | 500,253,533 | [C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][O][O][C] |
CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CCC(=O)N1CCCCC1)C1CCCC1 | 1,709,973,892 | [C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][O][C@H1][O][C][C][C@H1][Ring1][Branch1][C][O][C][N][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H](CNC[C@H](O)COc2ccccc2F)CCO1 | 565,712,392 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][Ring2][Ring1][Ring2] |
CN(C(=O)N[C@H]1CC1(C)C)C(C)(C)CN | 82,642,388 | [C][N][Branch1][#C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N] |
COc1ccc2ncc(C(N)=S)cc2c1 | 527,418,006 | [C][O][C][=C][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][Ring1][=Branch2][=C][Ring1][=N] |
C[C@@H]1[C@H](c2nc(Cc3ccc(OCc4ccncc4)cc3)no2)CCN1c1ccccc1 | 558,298,159 | [C][C@@H1][C@H1][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][O][Ring2][Ring1][Ring2][C][C][N][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)(C)Cc1nnc(N2CCC[C@H](C[C@@H]3CCOC3)C2)n1CCCN1CCC(O)CC1 | 1,722,947,044 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][C@H1][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N][N][Ring1][P][C][C][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
Cc1ccc(CCCC(=O)NC[C@H]2CCN2Cc2ccon2)cc1 | 1,446,085,978 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1CNCC[C@@H]1N1CCN2CCCC[C@H]1C2 | 1,948,650,135 | [C][C@@H1][C][N][C][C][C@@H1][Ring1][=Branch1][N][C][C][N][C][C][C][C][C@H1][Ring1][=Branch2][C][Ring1][#Branch1] |
CCc1cccc([C@H](N)[C@@H](O)[C@@H](C)OC)n1 | 1,987,089,709 | [C][C][C][=C][C][=C][C][Branch1][#C][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=N][Ring1][=C] |
CCc1cnc(NN)[nH]c1=NC[C@]1(C)C[C@@H]1C | 1,998,872,207 | [C][C][C][=C][N][=C][Branch1][Ring1][N][N][NH1][C][Ring1][Branch2][=N][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C] |
COc1nscc1[C@H](NN)[C@@H]1C[C@@H]1F | 1,884,714,207 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C@H1][Branch1][Ring1][N][N][C@@H1][C][C@@H1][Ring1][Ring1][F] |
CC(C)(C)[C@@H](N)CN1C[C@@H](C(=O)O)C2(CC2)C1 | 2,009,461,726 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][N][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch2] |
CNCCC1CCN(c2cc(N)ccn2)CC1 | 2,005,675,646 | [C][N][C][C][C][C][C][N][Branch1][N][C][=C][C][Branch1][C][N][=C][C][=N][Ring1][#Branch1][C][C][Ring1][=N] |
CC(C)C[C@H](C)SCc1nnn(C)n1 | 419,477,753 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][S][C][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CO[C@H](C(=O)N1[C@@H](CO)CCC1(C)C)C(C)C | 2,025,417,489 | [C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][C] |
CC/C=C\CCNC[C@@H](O)CNC(=O)c1ccc(C)c(Cl)c1F | 1,272,479,326 | [C][C][/C][=C][\C][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][F] |
CCc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Oc2cccc(OC)c2)nc1 | 474,899,475 | [C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][=C][Ring1][#C] |
CCOC(=O)[C@@H]1CCC[C@@H](COC(=O)c2c(C)nn(C)c2Cl)C1 | 182,009,133 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][Ring2][Ring1][C] |
Cn1cncc1[C@H](O)C(=O)C[C@@H]1CC=CCC1 | 1,943,212,081 | [C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
N[C@]1(C(=O)c2ncncc2F)C[C@H]2CC[C@H]1C2 | 2,248,388,768 | [N][C@][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=N][C][=C][Ring1][=Branch1][F][C][C@H1][C][C][C@H1][Ring1][#C][C][Ring1][Branch1] |
Cc1ccc(C)n1[C@H](C)C(=O)N1CC[C@H]1CNC(=O)c1ccsc1 | 1,374,240,560 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] |
O=C1C[C@H](NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)CN1c1ccc(Cl)c(F)c1 | 536,594,280 | [O][=C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
C[C@H]1C[C@@H](C)C[C@H](O)[C@@H]1CN1CC2(CCO2)C1 | 2,004,484,168 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][N][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][Ring1][#Branch1] |
CC[C@@H]1CC[C@H](CN2C[C@H]3C[C@@]3(CN)C2)O1 | 1,897,732,645 | [C][C][C@@H1][C][C][C@H1][Branch1][S][C][N][C][C@H1][C][C@@][Ring1][Ring1][Branch1][Ring1][C][N][C][Ring1][Branch2][O][Ring1][=C] |
COc1ncc([C@@H](CC(F)(F)F)NN)s1 | 308,983,535 | [C][O][C][=N][C][=C][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][N][S][Ring1][=N] |
C=CCN1C[C@H]2[C@H](NC(=O)CCc3cccc(N(C)C)c3)[C@H]2C1 | 1,114,729,729 | [C][=C][C][N][C][C@H1][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C@H1][Ring1][P][C][Ring2][Ring1][Ring2] |
CCC[C@H](OC)[C@H](O)C(=O)c1cnccc1C | 1,943,306,869 | [C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C] |
CCCC(=O)N1CC[C@H](NCCOCc2ccc(OC)cc2)[C@H]1C | 1,725,558,955 | [C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][N][C][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Ring2][Ring1][C][C] |
Cc1cc(C)cc(C[S@](=O)C[C@H]2CCN2)c1 | 722,117,821 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][C][S@][=Branch1][C][=O][C][C@H1][C][C][N][Ring1][Ring2][=C][Ring1][#C] |
COc1ccc(C(=O)N2CCN3CCCC[C@H]3C2)cc1OC(F)F | 195,056,695 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F] |
CC1(C)CCCN1C(=O)c1occc1C(=O)O | 304,212,665 | [C][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O] |
COc1ccc([C@H]2C[C@H](C)N(C(=O)c3ccc4nncn4c3)C2)cc1 | 78,185,394 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C@H1][C][C@H1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
CO[C@@]1(C(=O)NNC(=O)COc2ccc(Br)cc2)CCS(=O)(=O)C1 | 1,353,989,627 | [C][O][C@@][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][=Branch1] |
C[C@H](N)c1ncn(C[C@H]2[C@H]3CCCC[C@H]32)n1 | 2,211,675,272 | [C][C@H1][Branch1][C][N][C][N][=C][N][Branch1][=N][C][C@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][=Ring1][=N] |
C[C@H](NC1Cc2ccccc2C1)[C@H]1C[C@H]1C(=O)O | 902,132,080 | [C][C@H1][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
COC(C)(C)[C@@](C)(O)[C@@H](N)c1ccccn1 | 1,939,768,550 | [C][O][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1] |
c1ccc(COCCn2cncc2[C@@H]2NCC23CCOCC3)cc1 | 2,307,542,919 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][N][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
C1CC(O[C@@H]2CCCN(c3nnnn3[C@H]3C[C@H]4CC[C@H]3C4)CC2)C1 | 1,772,533,894 | [C][C][C][Branch2][Ring1][P][O][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=N][N][=N][N][Ring1][Branch1][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2] |
CCOC(=O)c1sc2[nH]c([C@H](C)N3CCC[C@@H](c4ccncn4)C3)nc(=O)c2c1C | 603,902,916 | [C][C][O][C][=Branch1][C][=O][C][S][C][NH1][C][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][N][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C] |
O=C(CN(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)N1CCO[C@H](c2ccc(F)cc2)C1 | 536,342,242 | [O][=C][Branch2][Ring1][#Branch2][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] |
C[C@@H]1COCC[C@H]1CNC(=O)NCCc1ccc2ncccc2c1 | 922,441,712 | [C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
Cc1cccc2[nH]cc(CCNC(=O)Nc3cccc(CN(C)C(=O)OC(C)(C)C)c3)c12 | 737,027,321 | [C][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][C][Ring2][Ring1][#C][=Ring2][Ring1][O] |
CC(C)(NCCC#N)C(=O)N1CC2(CCCN2C(=O)c2cnco2)C1 | 1,841,728,916 | [C][C][Branch1][C][C][Branch1][=Branch1][N][C][C][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][Ring1][#C] |
CCOC(=O)CCN(C)C(=O)c1nc(-n2cccc2)sc1CC | 1,873,816,208 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C] |
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N[C@]1(CBr)CCOC1 | 703,992,749 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@][Branch1][Ring1][C][Br][C][C][O][C][Ring1][#Branch1] |
C[C@@]1(c2cncn2CCN2CCC2)CCCN1 | 2,020,808,050 | [C][C@@][Branch1][S][C][=C][N][=C][N][Ring1][Branch1][C][C][N][C][C][C][Ring1][Ring2][C][C][C][N][Ring1][S] |
CS[C@H]1C[C@H](NC(=O)[C@H]2CCO[C@@H]2C)C1 | 871,096,969 | [C][S][C@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][Ring1][=N] |
CC(C)NC[C@H](C)N1CC[C@@H]1CN(C)C | 1,958,807,523 | [C][C][Branch1][C][C][N][C][C@H1][Branch1][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C] |
Cc1cc(C(=O)N[C@H](CNC(=O)CC(N)=O)C(C)(C)C)n(C)n1 | 1,739,096,671 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] |
CC(C)n1ccc(C[C@H](O)[C@H]2CCCN2C)n1 | 700,192,607 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][=C][C][C@H1][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=N][Ring1][=C] |
Cc1c([C@](C)(O)C[C@@H](C)C(F)F)nnn1C | 1,983,951,538 | [C][C][=C][Branch2][Ring1][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Branch1][C][F][F][N][=N][N][Ring1][=C][C] |
Cc1ccncc1C(=O)NCCOCCN(C)[C@H](C)C(N)=O | 1,700,702,407 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][N][=O] |
CC(C)c1nn(C)cc1C(=O)Nc1ccc(Oc2nc(C(C)(C)C)ns2)c(Cl)c1 | 474,400,028 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][S][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring1][P] |
COc1ccc(CN2CC[C@@H]2CNC(=O)C[C@@H]2CC[C@H]3C[C@H]23)cc1 | 529,834,647 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] |
COC(=O)[C@]1([C@]2(O)CCC[C@H]2C)CCO[C@H]1C | 2,000,692,844 | [C][O][C][=Branch1][C][=O][C@][Branch1][N][C@][Branch1][C][O][C][C][C][C@H1][Ring1][=Branch1][C][C][C][O][C@H1][Ring1][N][C] |
N[C@@H](c1nc2cccnc2s1)c1ncsc1Br | 1,922,133,515 | [N][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][N][=C][S][C][=Ring1][Branch1][Br] |
CC[C@@H](CNC(=O)CCc1cc(C)on1)NC(=O)C[C@@H]1C=CCCC1 | 1,759,352,260 | [C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1] |
CO[C@H](C)C(=O)N[C@@H]1CN(C(=O)/C=C\c2ccc[nH]2)C[C@H]1O | 1,289,025,492 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][=C][O] |
C[C@]1(O)CCN(c2ccsc2)C[C@H]1O | 2,209,607,793 | [C][C@][Branch1][C][O][C][C][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][Ring1][N][O] |
CN(CCCNc1cnc(C#N)cn1)C(=O)[C@@H]1CCCCO1 | 1,109,435,767 | [C][N][Branch1][P][C][C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCCC(=O)N[C@H]1CCCN(C(=O)/C(=N/OC)c2ccco2)C1 | 172,738,618 | [C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=Branch1][Ring2][=N][/O][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P] |
N[C@@H]1CC[C@H]2CN(C(=O)c3ccoc3)C[C@@H]2C1 | 398,920,739 | [N][C@@H1][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C@@H1][Ring1][N][C][Ring1][S] |
N=[S@@](=O)(CCCCC1CC1)Cc1c(F)cccc1Br | 2,273,925,243 | [N][=S@@][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Ring1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] |
NC[C@@H]1CC[C@H](OCc2ccc(I)cc2)C1 | 1,983,076,422 | [N][C][C@@H1][C][C][C@H1][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][Ring1][=C] |
O=C(CNc1cc2c(cc1Cl)OCCO2)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 | 754,301,054 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cc(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccn(C(F)F)c2=O)nn1C | 1,798,666,743 | [C][C][=C][C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2][=O][=N][N][Ring2][Ring1][=N][C] |
CCCOCC(=O)N(C)C1CCN(Cc2ncc(C(C)C)o2)CC1 | 1,690,018,411 | [C][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][S][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][C][Ring1][#C] |
CCN[C@@H](c1csc(C)n1)c1ccc(C)c(Br)c1C | 2,107,981,055 | [C][C][N][C@@H1][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][C] |
CC[C@@H](Cn1c(-c2nnc(O)c3ccccc23)nnc1N(C)CCC1CCOCC1)OC | 1,708,790,690 | [C][C][C@@H1][Branch2][Ring2][O][C][N][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][N][=C][Ring1][S][N][Branch1][C][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][O][C] |
CCN[C@H](C1CCC1)[C@]1(O)CC[C@H](C)N(C(=O)OC(C)(C)C)C1 | 1,920,885,092 | [C][C][N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C@][Branch1][C][O][C][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC1([C@H](O)C[C@H]2CC23CCC3)CS(=O)(=O)C1 | 1,988,394,901 | [C][C][Branch1][S][C@H1][Branch1][C][O][C][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#C] |
CCN(C1CNC1)C1[C@H]2CCC[C@H]1COC2 | 1,980,499,743 | [C][C][N][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][O][C][Ring1][Branch2] |
Cc1cccc([C@H](N)CC2Cc3ccccc3C2)c1Br | 2,178,395,628 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][Br] |
C=C(Cl)CN1CCO[C@@H]2CCN(C(=O)c3ccc[nH]3)C[C@H]21 | 1,074,171,488 | [C][=C][Branch1][C][Cl][C][N][C][C][O][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C@H1][Ring1][=N][Ring1][P] |
C=CCn1cccc1C(=O)NC[C@H]1CCN1C(=O)[C@@H]1COCCO1 | 950,586,579 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1] |