smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCCC(C)(C)C(=O)N[C@H]1[C@H]2C[C@H]1N(Cc1noc(CC(C)C)n1)C2 | 1,379,826,355 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][P][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring1][#C] |
CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)C1 | 1,895,884,381 | [C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][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] |
CCN[C@@H](C[C@H]1C[C@H](F)C1)[C@@]1(O)CCN(C)C1 | 1,947,688,114 | [C][C][N][C@@H1][Branch1][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C@@][Branch1][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
CCn1ncc([C@@H](C[C@H]2C[C@@H]3CC[C@H]2C3)NN)n1 | 2,312,879,374 | [C][C][N][N][=C][C][Branch2][Ring1][C][C@@H1][Branch1][=N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][N][=N][Ring1][S] |
NN[C@H](CCC1CCOCC1)c1cn[nH]c1 | 309,647,487 | [N][N][C@H1][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1] |
CCc1onc(C)c1CN[C@H](C)[C@H](C)NC(=O)c1ccnc(C)c1 | 1,424,831,843 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] |
Cc1nc(=N)[nH]cc1C(=O)N[C@@]1(C)CC[C@@H](C)C1 | 2,072,996,742 | [C][C][=N][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
Cc1occc1C(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1 | 1,452,569,165 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C@H1][C][C][C][O][Ring1][Branch1] |
CC[C@@H](CNC(=O)c1[nH]ccc1C)NC(=O)c1cc(C)n(CC)c1C | 1,375,066,231 | [C][C][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C] |
C/C=C(/C)C(=O)N[C@H]1CCN(C(=O)[C@@H](C)c2cccc(OC)c2)[C@@H]1C | 1,740,066,391 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@@H1][Ring1][P][C] |
C=C(C)C(C)(C)C(=O)N1CC[C@@H](NCc2ncnn2CC)C1 | 969,570,017 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][Ring1][=C] |
c1ccc(CO[C@H]2CNC[C@H]2C2CC2)nc1 | 1,937,458,784 | [C][=C][C][=C][Branch1][#C][C][O][C@H1][C][N][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][S] |
C[C@H](CN)CN(C)C(=O)c1ccc2nccn2c1 | 2,041,810,487 | [C][C@H1][Branch1][Ring1][C][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
CCCCN(C1COC1)[C@H]1CNC12CCCC2 | 2,020,601,186 | [C][C][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@H1][C][N][C][Ring1][Ring2][C][C][C][C][Ring1][Branch1] |
O=C([C@@H](F)Cc1ccccc1)N1CC(CO)C1 | 773,951,626 | [O][=C][Branch1][=C][C@@H1][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
Cc1cc([C@H](O)[C@]2(CN)CC2(C)C)sn1 | 702,123,752 | [C][C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][S][N][=Ring1][=C] |
C[C@@H](CN1CCO[C@]2(CCOC2)C1)C1CCC1 | 1,970,256,413 | [C][C@@H1][Branch2][Ring1][C][C][N][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] |
O=C(O)CO[C@H](C[C@@H]1C[C@H]1C1CC1)c1cc(Cl)c(Cl)s1 | 2,291,456,715 | [O][=C][Branch1][C][O][C][O][C@H1][Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1] |
C[C@H]1[C@H](C(=O)Nc2c(Br)cccc2C(=O)O)C1(F)F | 2,097,302,078 | [C][C@H1][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][S][Branch1][C][F][F] |
CO[C@@H]1CCC[C@@H]1OC[C@H](N)C[C@@H]1CCOC1 | 2,019,176,144 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C@H1][Branch1][C][N][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCSC[C@H](C)NC(=O)[C@]12C[C@H]1CCCN2 | 1,935,674,528 | [C][C][S][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][C][C@H1][Ring1][Ring1][C][C][C][N][Ring1][#Branch1] |
C#CCCCCC(=O)N1CCC[C@H](CN(C)S(C)(=O)=O)C1 | 803,414,528 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=N] |
C[C@@H]1C[C@H]1C(=O)NC/C=C/CNCc1ccon1 | 1,321,191,011 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][C][C][=C][O][N][=Ring1][Branch1] |
CCC[C@H](CC)C[C@H](O)C1(NC(=O)OC(C)(C)C)CC2(CCC2)C1 | 2,307,838,750 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][C@H1][Branch1][C][O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#C] |
O[C@H]1COC[C@@H]1CNc1cccc2c1CCCC2 | 2,219,482,798 | [O][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] |
CNC(=O)Nc1cccc(NC(=O)c2ccc(CN3CCCC3)o2)c1 | 1,412,391,708 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring2] |
C[C@H](CNC(=O)N1CC=C[C@@H]1C(=O)O)C1CC1 | 2,007,926,658 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
Cc1cccc(-c2nnc(N(C)CCN3CCOCC3)n2CC(=O)NCC(F)(F)F)n1 | 1,511,086,316 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][#C][N][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=C] |
CC(C)C[C@H](C(=O)N[C@@H]1CCCc2c1cnn2CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O | 677,591,312 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CCCC1CC(CNC(=O)[C@](C)(N)COC)C1 | 1,921,249,970 | [C][C][C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][O][C][C][Ring1][=C] |
CCOC[C@@](F)(CN)Cc1ccco1 | 704,107,300 | [C][C][O][C][C@@][Branch1][C][F][Branch1][Ring1][C][N][C][C][=C][C][=C][O][Ring1][Branch1] |
Cc1nc(CCN[C@H]2C[C@@]3(CCNC3)Oc3ccccc32)cs1 | 422,816,043 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][N][C@H1][C][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=C][S][Ring2][Ring1][=Branch1] |
CCOC(CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3ccc(O)cn3)C[C@@H]21)OCC | 1,791,424,654 | [C][C][O][C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1][O][C][C] |
Cc1c([C@H](C)NC(=O)C(=O)NCCOC(C)(C)C)oc2ccccc12 | 671,313,477 | [C][C][=C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] |
CCC[C@H](C(=O)NC[C@@H]1CCN1Cc1cncs1)c1ccccn1 | 1,499,048,302 | [C][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
Cc1ccnc(C(=N)N)c1N1C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21 | 2,053,749,065 | [C][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2] |
CCC[C@](C)(O)Cn1c(CC(C)C)nnc1N1CCS[C@@H](C)C1 | 1,411,770,877 | [C][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][S][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
CCN(C)C(=O)COc1ccc2c(c1)[C@@H](O)CC2 | 690,781,251 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1] |
CCC1(CC)CCC(NC(=O)NNC(=O)[C@H]2CCCS2)CC1 | 824,518,488 | [C][C][C][Branch1][Ring1][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] |
CC(F)(F)[C@@H](C(=O)O)N1CCCCCC1=O | 1,986,635,813 | [C][C][Branch1][C][F][Branch1][C][F][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][C][C][C][Ring1][#Branch1][=O] |
C[C@]12CNC[C@H]1CN(Cc1ncc(Br)cc1Cl)C2 | 872,153,723 | [C][C@][C][N][C][C@H1][Ring1][Branch1][C][N][Branch1][=C][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][Ring1][P] |
C[C@H]1CC[C@@H](C)CN1[C@@H]1CC[C@](N)(CO)[C@H]1C | 2,009,267,939 | [C][C@H1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1][C@@H1][C][C][C@][Branch1][C][N][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][C] |
CCNc1cncnc1C(=O)N(C)[C@H](C)CC | 2,251,331,122 | [C][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C] |
CCc1ccc(CN[C@@H](C)[C@H](C)NC(=O)Cc2cncs2)cc1 | 1,440,794,737 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
CCn1nc([C@H](N)C23CC(OC)(C2)C3)cc1C | 2,304,526,076 | [C][C][N][N][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][N][C][C][C][Branch1][Ring1][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][C][=C][Ring1][=C][C] |
CCc1nnc(CN2CCC[C@@H]2CNC(=O)/C=C(\C)C2CC2)s1 | 1,691,065,962 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Branch1] |
C[C@H]([C@@H]1[C@H]2CN[C@H]1C2)N1CCOCC12CCC2 | 707,201,904 | [C][C@H1][Branch1][O][C@@H1][C@H1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
O[C@@H](C[C@H]1CCOC1)C[C@H]1CCCCN1 | 1,960,822,079 | [O][C@@H1][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C@H1][C][C][C][C][N][Ring1][=Branch1] |
Cc1cc(=N)[nH]c(N[C@@H]2C=CCCC2)n1 | 1,962,004,262 | [C][C][=C][C][=Branch1][C][=N][NH1][C][Branch1][#Branch2][N][C@@H1][C][=C][C][C][C][Ring1][=Branch1][=N][Ring1][=C] |
CCOCc1nnc(N2CCN(c3nccnc3C)CC2)n1CC1(O)CC(OCC)C1 | 1,297,288,298 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C][Branch1][C][O][C][C][Branch1][Ring2][O][C][C][C][Ring1][Branch2] |
COc1ccc(CCC(=O)N2CCOc3cc(F)ccc3C2)cn1 | 899,152,040 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] |
CN(Cc1cccn1C)C(=O)c1cc(Br)cc2nc[nH]c12 | 337,527,032 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1] |
Cc1cccc(C)c1C[C@H]1CNCC[C@H]1O | 168,196,937 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][O] |
Cn1nccc1C(=O)NCC(C)(C)c1coc(-c2ccccc2)n1 | 1,875,296,944 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] |
C[C@@H]1C[C@](N)(C2COC2)c2ccccc21 | 1,975,013,852 | [C][C@@H1][C][C@][Branch1][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
COC[C@H](C)O[C@@]1(C(=O)O)CCCC[C@H]1OC | 1,941,339,445 | [C][O][C][C@H1][Branch1][C][C][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C@H1][Ring1][=Branch2][O][C] |
COc1ccc(C(=O)NCCCN(C)Cc2ncccc2C)cc1C | 1,660,334,030 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] |
CCc1nc(C)c(CC(=O)N[C@@H](COC)c2ccc(CC)o2)c(C)n1 | 900,832,162 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][O][C][C][=C][C][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
CC(C)[C@@H](O)C(=O)N1CCCN(C(=O)CCCCC(C)(C)C)CC1 | 1,720,387,903 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][P] |
CO[C@H]1CNC[C@H]1CN1CCSCC1(C)C | 1,980,957,821 | [C][O][C@H1][C][N][C][C@H1][Ring1][Branch1][C][N][C][C][S][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CC1(CCC(=O)N2C[C@H]3CC[C@H]2CN3C(=O)[C@@H]2CC23CCC3)CC1 | 1,450,410,470 | [C][C][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][#Branch1] |
C[C@@](O)(CN(CCO)[C@@H]1CCS(=O)(=O)C1)C(F)(F)F | 1,883,226,224 | [C][C@@][Branch1][C][O][Branch2][Ring1][Branch1][C][N][Branch1][Ring2][C][C][O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CO[C@H](C)CCC(=O)N[C@@H](C)C1CN(CC(=O)NC(N)=O)C1 | 1,441,163,571 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][O] |
COc1ccc(C[C@H]2CN(C)C[C@H]2N)cc1F | 75,959,969 | [C][O][C][=C][C][=C][Branch1][=N][C][C@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=C][Ring1][=C][F] |
CCCc1cc(C(=O)N2CC[C@@H]2CNC(=O)CC[C@@H](C)CC)n[nH]1 | 1,378,501,477 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][C][C][=N][NH1][Ring2][Ring1][Branch1] |
COC[C@@]1(C)C[C@@H]1CC(=O)c1ccoc1CN | 2,248,660,460 | [C][O][C][C@@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][N] |
CCc1nc(C(=O)NC[C@@H](C2CC2)N(C)C(=O)[C@H](C)C2CC2)c(C)o1 | 1,487,644,518 | [C][C][C][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)NC3CCCCC3)n2C)n(C)c1=O | 1,073,998 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=N][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C][N][Branch1][C][C][C][Ring2][Ring1][S][=O] |
CN([C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)[C@]1(CN)CCCN(Cc2ccccc2)C1 | 2,016,365,300 | [C][N][Branch1][=C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C@][Branch1][Ring1][C][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
COCCSCCN[C@H](C)c1ccc(Cl)c(Cl)c1Cl | 2,139,801,861 | [C][O][C][C][S][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] |
C[C@@H](NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)C(=O)Nc1cccc(N2CCCC2)c1 | 751,146,683 | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][Branch2][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] |
C#CCNC(=O)CC(=O)N[C@@H]1CCN(Cc2ccc(C)cc2)C[C@@H]1O | 1,099,789,949 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][O] |
COC(=O)[C@@]1(NC(=O)c2cc(N3CCOC3=O)ccc2F)CC[C@@H](C)c2ccccc21 | 1,539,935,617 | [C][O][C][=Branch1][C][=O][C@@][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][F][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] |
CCC(C)(CC)C(=O)NC[C@H]1C[C@@H](NC(=O)[C@@H](C)[C@@H]2CCCO2)C1 | 1,384,950,116 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=C] |
FC(F)(F)Oc1ccc(CCN2CCOC[C@H]2c2ncno2)cc1 | 1,646,028,562 | [F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=N][C][=N][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] |
c1ccc2c(=N[C@@]34CNC[C@H]3C4)cc[nH]c2c1 | 2,216,743,934 | [C][=C][C][=C][C][=Branch1][N][=N][C@@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][NH1][C][Ring1][=N][=C][Ring1][P] |
CN(CCCNC(=O)c1c[nH]nc1[C@@H]1CCCO1)CC1CCCC1 | 1,712,966,580 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1] |
COc1cccnc1[C@@H](N)[C@H](CCSC)NC(=O)OC(C)(C)C | 697,104,596 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCOCCOC[C@H]1CNC[C@H](C)C1 | 2,000,793,270 | [C][C][O][C][C][O][C][C][O][C][C@H1][C][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
C#CCCC(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O)sc2C1 | 1,828,310,848 | [C][#C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][S][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
C[C@@H]1CN(CC23CC(CCO2)C3)C[C@H]1F | 1,975,286,647 | [C][C@@H1][C][N][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#Branch1][C][C@H1][Ring1][=N][F] |
Cc1ccc2ncnc(N(C)[C@H](C)CO)c2c1 | 286,563,096 | [C][C][=C][C][=C][N][=C][N][=C][Branch1][O][N][Branch1][C][C][C@H1][Branch1][C][C][C][O][C][Ring1][N][=C][Ring1][S] |
CCOc1ncc(C(=O)[C@H](C)C2CNC2)s1 | 2,212,534,834 | [C][C][O][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][N][C][Ring1][Ring2][S][Ring1][=N] |
O=C(NCc1ccnc(N2CCCC2)c1)C(=O)NCC1(N2CCOCC2)CCCCC1 | 549,939,423 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] |
COC(=O)c1ncc(-c2cc(Cl)cc(Cl)c2Cl)cc1F | 1,243,114,413 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][=C][Ring1][#C][F] |
C[C@@H](C(=O)NCCCN(Cc1ccccn1)C1CC1)c1ccco1 | 1,660,723,485 | [C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] |
CC(C)(F)C(=O)N[C@@H](CO)CNC(=O)CCn1ccnn1 | 1,382,418,615 | [C][C][Branch1][C][C][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1] |
Cc1c(NC(=O)[C@]2(C)C[C@H]3CC[C@H]2O3)cccc1N1CCOC1=O | 248,802,832 | [C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1][C][=C][C][=C][Ring1][P][N][C][C][O][C][Ring1][Branch1][=O] |
CO[C@@H]1CC[C@@H](C)N(C(=O)[C@@H](c2ccccc2)N2CCCCC2=O)C1 | 870,714,687 | [C][O][C@@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring2][Ring1][#Branch1] |
Cc1ncccc1[C@@H](C)NC[C@H]1C[C@@H](O)C1 | 1,970,505,967 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1] |
Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NC(=O)NCCOCC(F)(F)C(F)F | 436,897,790 | [C][C][=C][C][=C][C][Branch1][=C][C][=N][N][=N][N][Ring1][Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] |
CC[C@@H]1CC[C@H](N(C)[C@]2(CN)CCN(C)C2)C1 | 2,025,604,520 | [C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][N][Branch1][C][C][C][Ring1][Branch2][C][Ring1][#C] |
CC(C)(C)OC(=O)NCC(=O)Nc1cc([C@H]2CCCCN2C(=O)Cn2cccn2)[nH]n1 | 1,822,118,689 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][NH1][N][=Ring2][Ring1][Ring1] |
Cc1cncc(NC(=O)[C@@H]2CC3(CC3)CN2)c1 | 1,947,096,676 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][=C][Ring1][S] |
C[C@H](CCN)N[C@H]1C[C@@H]2C[C@H]1C[C@@H]2F | 1,955,114,478 | [C][C@H1][Branch1][Ring2][C][C][N][N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][F] |
CO[C@H](C(=O)N(C)C[C@@H](C)NCCS(C)(=O)=O)C1CC1 | 1,448,643,800 | [C][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][Ring1] |
CCCn1ncc(NC(=O)NC2CC(CC(=O)OC)C2)c1C1CC1 | 931,602,964 | [C][C][C][N][N][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] |
C=CCOc1ccc(CNC(=O)NC[C@H]2CNCCO2)cc1 | 418,161,378 | [C][=C][C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C@H1][C][N][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] |
CN(C(=O)CC(N)=O)C1CCN(C(=O)C[C@@H]2CCCO2)CC1 | 1,735,095,886 | [C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C] |
CCC/C=C/[C@@H](O)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 | 1,636,483,381 | [C][C][C][/C][=C][/C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C] |