smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1cc(C(=O)[C@@H]2C[C@]23C[C@@H]3N)cnc1C | 2,251,627,000 | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][N][=C][N][=C][Ring1][=C][C] |
CCN(C(=O)[C@H]1CC[C@H](C)CC1)[C@H](C)CNC(=O)CCCOC | 1,702,024,163 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][O][C] |
CC(C)[C@@H](CNC(=O)[C@H]1CC1(F)F)NCc1cccc(Cl)n1 | 1,319,911,423 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1] |
COc1cc(C)nc(N2CCN(c3nnc(C(=O)NC(C)C)n3C[C@H]3CCCO3)CC2)n1 | 670,313,244 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
CN(C[C@@H]1CCCCO1)c1cc(F)nc(F)n1 | 690,882,371 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][F][=N][C][Branch1][C][F][=N][Ring1][Branch2] |
Cc1cc(=N[C@@H]2CO[C@H](C(C)(C)C)C2)[nH]n1C | 2,013,115,504 | [C][C][=C][C][=Branch2][Ring1][Ring1][=N][C@@H1][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][NH1][N][Ring1][#C][C] |
CC(C)(C)CC(C)(C)c1ccc(OCCOC[C@H](O)C[N@+](C)(Cc2ccccc2)C2CCCCC2)cc1 | 245,240,286 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][O][C][C@H1][Branch1][C][O][C][N@+1][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CN(CCN1C(=O)c2ccccc2C1=O)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1F | 754,160,192 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][F] |
CC(C)(C)[C@@H]1C[C@H]1CN1CCC[C@@H]1[C@H]1CCN(Cc2ccccc2)C1 | 2,311,642,425 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
C#CCNC(=O)CN[C@H]1CCCN(C(=O)c2ccc(C)nc2C)C1 | 1,211,214,244 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][S] |
COc1ccc(CN2CC[C@H](NC(=O)N[C@H]3CCCC[C@@H]3N3CCOCC3)C2=O)cc1 | 531,661,768 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=N] |
CN[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(C)C)c1c(Br)cnn1CCN(C)C | 407,138,728 | [C][N][C@@H1][Branch2][Ring1][Branch2][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C] |
CCCC[C@H](C(N)=O)N1CC[C@@H](N(C)C(=O)C23CCC(CC2)CC3)C1 | 1,400,740,796 | [C][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][Ring1][P] |
CN1C(=O)CC[C@H]1CC(=O)NC[C@H]1C[C@@H](N=c2cc[nH]c(C#N)n2)C1 | 1,091,387,748 | [C][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][=C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
CCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3)CC2)nc1 | 30,436,631 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2] |
Cc1nn(C)c(C)c1Cc1ccn(C)c1N | 257,573,103 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][N] |
Cc1ccc2oc([C@@H](NN)c3nnc[nH]3)cc2c1 | 229,149,159 | [C][C][=C][C][=C][O][C][Branch1][=N][C@@H1][Branch1][Ring1][N][N][C][=N][N][=C][NH1][Ring1][Branch1][=C][C][Ring1][=N][=C][Ring1][P] |
COC[C@@H]1CCCN([C@@H](CN)c2ccc(F)c(Br)c2)C1 | 234,756,878 | [C][O][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P] |
CO[C@H]1CCC[C@H](N(C)C(=O)c2c(Br)c(C)nn2C)C1 | 2,192,389,719 | [C][O][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
CCN[C@@H](Cc1ccccc1Br)C1(O)CCOCC1 | 2,092,240,106 | [C][C][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
CCCOc1nc(-c2cc(OC)c(Br)s2)[nH]c(=N)n1 | 2,278,283,826 | [C][C][C][O][C][N][=C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][S][Ring1][Branch2][NH1][C][=Branch1][C][=N][N][=Ring1][#C] |
C[C@H](Nc1ccccn1)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)Cc3ccccc3)C2)C1 | 1,783,344,310 | [C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
C/C=C(/C)C(=O)NC1CC(N(C)C(=O)c2cncc(OC(C)C)c2)C1 | 1,735,491,980 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] |
C[C@@H](N)[C@H](c1ccncc1)N(C)CC1(CO)CC1 | 1,915,526,872 | [C][C@@H1][Branch1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
CC[C@H](C)[C@H](C)N1CCO[C@@H]2C[C@H](O)C[C@H]21 | 1,986,788,737 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][O][C@@H1][C][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch2] |
C[C@H](Nc1ccnc(CO)c1)c1cncn1C | 1,965,577,952 | [C][C@H1][Branch1][=C][N][C][=C][C][=N][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][=C][N][=C][N][Ring1][Branch1][C] |
Cc1cccc(COC(=O)C[C@@H]2CC[C@H]2N)n1 | 2,302,869,186 | [C][C][=C][C][=C][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Ring1][Ring2][N][=N][Ring1][S] |
C[C@H](O)CC(C)(C)CNC(=O)c1cc(F)cc(Br)c1N | 1,634,451,314 | [C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N] |
CCOCCN(C)[C@@H](C)CNC(=O)C1(c2ccccc2)CCCC1 | 1,329,609,863 | [C][C][O][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] |
CC[S@@](=O)CCn1c(-c2cccc(Br)c2)nnc1N1CCNC(=O)C1 | 1,710,906,816 | [C][C][S@@][=Branch1][C][=O][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
O=C(CCC(F)F)N[C@@H]1CC[C@H](CNCc2coc(C3CC3)n2)C1 | 1,441,888,116 | [O][=C][Branch1][Branch2][C][C][C][Branch1][C][F][F][N][C@@H1][C][C][C@H1][Branch2][Ring1][C][C][N][C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][S] |
c1coc(CN2CC[C@@]3(CCCN3)C2)n1 | 257,721,020 | [C][=C][O][C][Branch1][P][C][N][C][C][C@@][Branch1][#Branch1][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][#C] |
Cc1c(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)oc2c1[C@@H](O)CCC2 | 586,904,635 | [C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C][C][Ring1][#Branch1] |
CC(=O)N[C@@H](C)C1CCN(C(=O)C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)CC1 | 477,641,414 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch2] |
Cc1conc1CN[C@H]1CCN(C(=O)CCO[C@H](C)CC(C)C)C1 | 1,370,365,803 | [C][C][=C][O][N][=C][Ring1][Branch1][C][N][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][O][C@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][S] |
CCc1c(C(=O)N[C@H]2CCC(=O)NC2=O)cnn1CC(C)C | 160,698,990 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][=N][N][Ring1][S][C][C][Branch1][C][C][C] |
CC1(C)CO[C@@H]1CO[C@@H](CCN)C1CC1 | 1,908,720,036 | [C][C][Branch1][C][C][C][O][C@@H1][Ring1][Branch1][C][O][C@@H1][Branch1][Ring2][C][C][N][C][C][C][Ring1][Ring1] |
CCC[C@H](N)C(=O)c1c(C)nc2n1CCC2 | 1,938,268,173 | [C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Branch1] |
CS(=O)(=O)N1CCC[C@@H]1C(=O)N1C[C@H]2C[C@H]1[C@H]2C(=O)O | 400,295,135 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
O=C1CCCN1C1CN(CCCC(F)F)C1 | 1,985,562,995 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C][Ring1][#Branch2] |
CC[C@H](C)CCC(=O)N(C)C[C@H](C)NC(=O)c1cc(N(C)C)ccn1 | 1,395,647,791 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=N][Ring1][=Branch2] |
CC(C)(CN)N=[S@@](C)(=O)c1ccccc1 | 1,918,087,166 | [C][C][Branch1][C][C][Branch1][Ring1][C][N][N][=S@@][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@H](CN(C#N)c1ccccc1F)OC | 596,279,778 | [C][O][C][C@H1][Branch1][S][C][N][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C] |
CN(C(=O)CN[C@@]12CCC[C@@H]1C2)C1CC1 | 693,288,762 | [C][N][Branch1][P][C][=Branch1][C][=O][C][N][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CN(Cc1ccc(=N)[nH]c1)c1ccc(N)cc1F | 2,071,656,952 | [C][N][Branch1][=N][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] |
CCO[C@H](C)c1nc(CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(C)C)cs1 | 463,982,537 | [C][C][O][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][C][C][=C][S][Ring2][Ring1][=Branch2] |
CNC(=O)[C@H]1CN(c2nnc(CC(C)C)n2CCCn2cnc3ccccc32)CCO1 | 1,748,219,083 | [C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring2][Ring1][O] |
C[C@H](C(=O)NC/C=C\CNC(=O)[C@@]1(C)CC=CCC1)n1cccc1 | 1,285,523,831 | [C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][=C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1] |
C[C@H](F)CCNC[C@@H](N)Cc1cccs1 | 1,961,632,264 | [C][C@H1][Branch1][C][F][C][C][N][C][C@@H1][Branch1][C][N][C][C][=C][C][=C][S][Ring1][Branch1] |
C[C@H](Cc1ccccn1)N[C@@H]1CC[C@@H]1N | 1,959,017,770 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C@@H1][C][C][C@@H1][Ring1][Ring2][N] |
C[C@@H]1C[C@H]1c1ccc(S(N)(=O)=O)o1 | 1,536,215,570 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] |
Cc1csc(CNCC[C@@H]2CCN(C(=O)CCOC(C)C)C2)n1 | 1,279,969,774 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][N][C][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] |
CN1C[C@@H](O)C[C@@]1(C)C(=O)Nc1cccc(SC(F)(F)F)c1 | 913,337,679 | [C][N][C][C@@H1][Branch1][C][O][C][C@@][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
Cc1nc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c(C)c1Br | 1,851,491,775 | [C][C][=N][C][NH1][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Ring2][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][Br] |
C=CCNC(=O)CN1C[C@@H](C)[C@H](CNC(=O)[C@H]2CC23CCOCC3)C1 | 1,102,620,132 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C] |
Cc1c(C(=O)N2CC[C@H](NC(=O)c3c[nH]c(C#N)c3)C2)cnn1C | 937,851,908 | [C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Ring1][#C][C][=N][N][Ring2][Ring1][=Branch1][C] |
Cc1sc([C@@H]2CO[C@@H](C)C2)nc1-c1cccc(Br)c1 | 2,103,150,182 | [C][C][S][C][Branch1][O][C@@H1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
Cc1ccccc1-c1nc(C)c(C(=O)N(C)[C@@H]2CCN(Cc3ccccc3)[C@H](C)C2)s1 | 477,023,493 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][S][Ring2][Ring1][Branch2] |
CC(CC(=O)N1CCN(CC(F)(F)F)CC1)CC(=O)N1CCN(CC(F)(F)F)CC1 | 443,902,818 | [C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] |
CN1CC[C@H](CNCC(C)(C)[C@H]2CCCO2)C1 | 1,941,483,217 | [C][N][C][C][C@H1][Branch2][Ring1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][S] |
C[C@@](N)(Cc1ccc(Cl)cc1)Cc1cc(Br)cs1 | 704,497,166 | [C][C@@][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] |
C[C@@H]1CCO[C@@H]1CN1CC[C@H](C(=O)O)[C@@H]2C[C@@H]21 | 2,303,820,444 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch2] |
COc1cc(F)c(OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1OC | 650,337,173 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] |
C[C@@H](CC#N)N(C)c1nnc(CNC(=O)c2cccs2)n1CCS(=O)(=O)C(C)(C)C | 1,303,643,159 | [C][C@@H1][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=N][N][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CCN1CCN(CCCn2c(C(C)C)nnc2N2CCN(c3cnn(C)c3)C(=O)C2)CC1 | 1,547,734,419 | [C][C][N][C][C][N][Branch2][Ring2][=Branch2][C][C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][C][C][Ring2][Ring1][=C] |
Cc1ccc2cccc(C(=O)NCC3(O)Cc4ccccc4C3)c2n1 | 369,601,186 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] |
Cc1cc(NC(=O)[C@@H]2CSC[C@@H]2N)ccn1 | 257,718,436 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][S][C][C@@H1][Ring1][Branch1][N][=C][C][=N][Ring1][#C] |
C=CCS(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC[C@@](F)(C#N)C1 | 1,760,557,470 | [C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][N][C][C][C@@][Branch1][C][F][Branch1][Ring1][C][#N][C][Ring1][Branch2] |
CCC(C)(C)[C@H](N)[C@H](O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C | 1,991,920,681 | [C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN[C@](C)(CO)CCCCN1CC[C@H](C)[C@@H]1C | 380,738,220 | [C][N][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][N][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C] |
CCC(CC)NC(=O)c1nnc(N2CC[C@@H](C)[C@@H](O)C2)n1CCc1ccc(C)cc1C | 1,497,125,087 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][N][Ring1][=N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
CC(=O)CC(=O)N[C@@H](C)c1ccc(C)o1 | 38,097,856 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
C=C1CC(C)(C(=O)NC2CN(C(=O)Cn3c(C)csc3=O)C2)C1 | 999,292,402 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][C][Ring1][=C][C][Ring2][Ring1][=Branch1] |
CN1CC[C@@H](C(=O)NC2CC(CNC(=O)Cc3cc[nH]n3)C2)C1 | 1,449,511,575 | [C][N][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][=Branch1] |
CC[C@H](F)C(=O)N[C@H](CCNC(=O)c1cc2ncccc2o1)C(C)C | 1,381,642,487 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][C][C][C] |
CC(C)n1ncc2c(C(=O)N(CC3CCC3)CC(F)(F)F)cc(-c3cccs3)nc21 | 488,688,680 | [C][C][Branch1][C][C][N][N][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O] |
CCc1ncc(N)c(N2[C@H]3CC[C@H]2[C@H](CNC(=O)OC(C)(C)C)C3)n1 | 2,258,695,961 | [C][C][C][=N][C][=C][Branch1][C][N][C][Branch2][Ring1][=N][N][C@H1][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] |
Cc1ccc([C@H](NC(=O)Nc2c(C)cccc2C(=O)N2CCCC2)c2ccccc2)cc1 | 503,744,615 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] |
CC(C)NCCCc1cn(Cc2ccoc2)nn1 | 2,067,080,421 | [C][C][Branch1][C][C][N][C][C][C][C][=C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][N][=N][Ring1][O] |
C[C@@H](C(=O)NC[C@H](O)CNC(=O)c1cn[nH]c1)c1cncnc1 | 1,431,499,291 | [C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] |
C=C(C)CN1CCC2(C1)CN(C(=O)[C@H]1CCN(C)[C@@H]1CC)C2 | 1,072,754,918 | [C][=C][Branch1][C][C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#C] |
COC(=O)c1ccc([C@@H]2CC(=O)CCN2C(=O)OC(C)(C)C)nc1 | 1,952,580,431 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Ring2] |
Cc1ccc(NC(=O)[C@@H](OC2CCOCC2)c2ccccc2)cc1N1CCCS1(=O)=O | 533,939,622 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
C=CCn1cc(C(=O)N[C@H]2CCN(C(=O)[C@@H]3CCOC3)[C@@H]2CC)nn1 | 984,893,807 | [C][=C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][O][C][Ring1][Branch1][C@@H1][Ring1][N][C][C][N][=N][Ring2][Ring1][=Branch1] |
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)Nc2ncccn2)c1 | 504,607,561 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] |
CCc1n[nH]cc1C(=O)N1CC([C@@H](C)NC(=O)C[C@@H](C)CC(C)C)C1 | 1,383,302,026 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][S] |
CC(C)CO[C@@H](C)c1noc(CN(C)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)n1 | 1,330,235,930 | [C][C][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] |
CC(C)N(C)CCN1C[C@H]2C[C@H](N)CC[C@H]2C1 | 1,943,946,883 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][N][C][C@H1][C][C@H1][Branch1][C][N][C][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
Cc1ncn(C[C@H](C)N[C@@H](C)CF)c1C | 389,856,720 | [C][C][N][=C][N][Branch1][=N][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][F][C][=Ring1][=N][C] |
O=C(CNc1cccc(Cl)c1)NC[C@@H]1CC[C@@H](C(F)(F)F)O1 | 927,579,179 | [O][=C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C@@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2] |
COc1cccc(Cl)c1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21 | 1,792,019,186 | [C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][P] |
Fc1ccc(CNCCOC[C@@H]2CCCO2)c(Br)c1 | 136,152,794 | [F][C][=C][C][=C][Branch1][=C][C][N][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
CCNS(=O)(=O)c1ccc(F)c(F)c1C | 1,974,740,895 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C] |
CC(C)CCC(=O)N[C@@H](C)[C@@H](C)NC(=O)c1cccc2nc[nH]c12 | 1,449,611,109 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
Cc1cc(O)nc(N2CCC[C@@H](NC(=O)c3cccc(OCc4csc(C)n4)c3)C2)n1 | 1,155,147,397 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring2][Branch2][N][C][C][C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
CC(C)(C)OC(=O)N1CC[C@](CNC[C@@H]2CCNC2)(C(C)(C)C)C1 | 1,998,053,779 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][O][C][N][C][C@@H1][C][C][N][C][Ring1][Branch1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P] |
CCN(CCCCO)C(=O)[C@@H]1CCCCO1 | 1,968,608,954 | [C][C][N][Branch1][=Branch1][C][C][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
COc1nsc(OC)c1C(C)(C)OCCN | 2,245,815,665 | [C][O][C][=N][S][C][Branch1][Ring1][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][O][C][C][N] |
C[C@@H](CNC(=O)C(C1CC1)C1CC1)CNc1nccnc1C#N | 1,104,078,979 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
N[C@H](Cc1ccsc1)CC1CS(=O)(=O)C1 | 722,780,481 | [N][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1] |