smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1nc(N[C@@H]2CC[C@H]3CCC[C@H]3C2)[nH]c(=N)n1 | 631,131,293 | [C][C][N][=C][Branch1][#C][N][C@@H1][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][NH1][C][=Branch1][C][=N][N][=Ring1][P] |
c1cc(CN[C@@H]2CCOC3(CCC3)C2)ncn1 | 232,557,333 | [C][=C][C][Branch2][Ring1][C][C][N][C@@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][=N][C][=N][Ring1][P] |
CC[C@@H](CN)CC(=O)Cc1cnc(C)s1 | 718,880,356 | [C][C][C@@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] |
CCCN[C@@H](C)[C@@]1(C)CCN1C(=O)c1cncc(Br)c1 | 2,163,589,714 | [C][C][C][N][C@@H1][Branch1][C][C][C@@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[C@@H]1CC[C@@H](NCC(C)(C)C(F)(F)F)[C@@H](OCc2ccccc2)C1 | 1,998,823,776 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
C[C@@H]1CCO[C@@H]1CN[C@H]1CCCN(C(=O)OCc2ccccc2)C1 | 1,932,190,807 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] |
CCc1ccc(C(=O)CCCCN(C)C(=O)OC(C)(C)C)s1 | 1,929,031,870 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring2] |
COCC1(C[S@](=O)[C@H]2CC[C@@H]2N)CCCC1 | 1,900,454,137 | [C][O][C][C][Branch1][=N][C][S@][=Branch1][C][=O][C@H1][C][C][C@@H1][Ring1][Ring2][N][C][C][C][C][Ring1][=N] |
O=C(CN1CCOCC1)NN=C[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O | 1,084,144,962 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C@@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] |
C[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)CC1(O)CCN(C(=O)OC(C)(C)C)CC1 | 1,642,484,282 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
COC(=O)[C@]1(N)CC[C@@H](OCC=C(C)C)C1 | 1,900,876,538 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C@@H1][Branch1][=Branch2][O][C][C][=C][Branch1][C][C][C][C][Ring1][N] |
Cc1c(NC(=O)NNc2ccc(F)c(F)c2F)nnn1Cc1ccccc1F | 801,805,166 | [C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][N][=N][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cn1nc(CO)cc1CNC[C@H]1C[C@H]1C1CC1 | 2,026,781,983 | [C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H](c2ccnn2C)C1 | 1,749,678,083 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][C][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N] |
CCN[C@@H](C[C@@]12CCC[C@@H]1C2)c1ccc(F)c(Br)c1F | 2,356,030,890 | [C][C][N][C@@H1][Branch1][N][C][C@@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
Cc1nc(C)c(C)c(N(C)[C@@H]2CCCN(C(=O)[C@@H](C)C#N)C2)n1 | 1,061,175,234 | [C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][N][=N][Ring2][Ring1][=Branch1] |
Cc1nsc(Br)c1NS(=O)(=O)c1cc(N)cc(Br)c1F | 2,380,356,024 | [C][C][=N][S][C][Branch1][C][Br][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
CC[C@@H]1[C@@H](NC(=O)C2CC=CC2)CCN1C(=O)[C@H](C)CC(F)F | 1,489,990,497 | [C][C][C@@H1][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][F][F] |
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1NC(=O)[C@H]1CCCC[C@H]1N | 716,233,828 | [C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N] |
C/C(=C/C(=O)NC[C@@H](C)NC(=O)Cc1cc(C)ccc1F)C1CC1 | 1,705,111,115 | [C][/C][=Branch2][Ring1][=C][=C][/C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] |
Cc1ccc(CNCCC[C@H](C)NC(=O)CN2CCCC2)cc1F | 1,277,355,830 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][F] |
Cc1ccnc(C(=N)N)c1N1CCC[C@@H]1CF | 2,004,454,009 | [C][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][Ring1][=Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][F] |
Cc1c[nH]cc1C(=O)N[C@H](C)[C@H](C)NC(=O)c1cc2ccsc2[nH]1 | 1,718,103,618 | [C][C][=C][NH1][C][=C][Ring1][Branch1][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][S][C][=Ring1][Branch1][NH1][Ring1][Branch2] |
Cc1cc(NC(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c(F)cc1Br | 497,451,364 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch2][Br] |
Cc1ccc(C(=O)N[C@@H]2C[C@H]2[C@H](C)O)cc1N | 2,011,201,949 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][C][C][O][C][=C][Ring1][#C][N] |
COC(=O)[C@]1(C)C[C@@H](OC)CN1C(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1 | 1,462,111,887 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@@H1][Branch1][Ring1][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=C][S][Ring1][P] |
CCOCCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2cc(F)c(F)c(F)c2)c1=O | 524,124,470 | [C][C][O][C][C][N][C][=Branch2][Ring1][Ring2][=C][Branch1][Ring1][C][#N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][S][C][=Branch2][Ring1][Ring1][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][N][=O] |
CN(CCCNC(=O)c1ccc(Cl)o1)C(=O)[C@@H]1C[C@H]1C1CCC1 | 1,283,490,019 | [C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CCCNc1ccnc(NCCc2ncno2)c1 | 2,027,264,260 | [C][C][C][N][C][=C][C][=N][C][Branch1][O][N][C][C][C][=N][C][=N][O][Ring1][Branch1][=C][Ring1][=C] |
Cn1cnc(C(=O)N[C@@H](CO)CNC(=O)[C@@H]2CCCOC2)c1 | 1,510,872,241 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CCCC[C@](C)(O)[C@H](NC)c1nncs1 | 1,929,332,803 | [C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C][=N][N][=C][S][Ring1][Branch1] |
CCOc1cccc(C(=O)N[C@H](C)CN(C)C(=O)C2CC=CC2)c1 | 1,337,101,412 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch1] |
C[C@@H]1CN([C@H](CN)[C@@H]2C[C@@H]2C2CC2)C[C@@H]1C | 1,992,889,723 | [C][C@@H1][C][N][Branch1][S][C@H1][Branch1][Ring1][C][N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=C][C] |
CO[C@H]1C[C@@H](C[C@H](O)[C@@H]2CN[C@H](C)C[C@@H]2C)C1 | 1,948,192,533 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C@@H1][C][N][C@H1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][Ring1][#C] |
CCC[C@@H](C)C(=O)NCC1CC(NC(=O)c2cc3occc3[nH]2)C1 | 1,442,357,022 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring1][#C] |
Cc1noc([C@@H](NS(=O)(=O)/C=C/c2ccc(F)cc2)C(C)C)n1 | 175,282,881 | [C][C][=N][O][C][Branch2][Ring1][#C][C@@H1][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] |
CC(C)c1ccc(C(=O)N[C@H](C)[C@@H](C)NCc2ccccn2)c(O)n1 | 1,505,706,000 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][O][=N][Ring2][Ring1][=Branch1] |
C[C@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 | 521,770,369 | [C][C@H1][C][C][C][C@@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][S] |
CO[C@H](C)[C@H](CC(=O)O[C@H](C)C(F)(F)F)NC(=O)OC(C)(C)C | 2,244,247,648 | [C][O][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCNC(=O)C1CN(S(=O)(=O)[C@@H]2CCCC[C@H]2NC)C1 | 2,168,056,655 | [C][C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][Ring1][#C] |
C[C@H](NC(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1)c1cccc(NS(C)(=O)=O)c1 | 918,083,920 | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] |
CN=c1cc(C)nc(CN2CC=CCCC2)[nH]1 | 2,001,337,299 | [C][N][=C][C][=C][Branch1][C][C][N][=C][Branch1][O][C][N][C][C][=C][C][C][C][Ring1][#Branch1][NH1][Ring1][#C] |
C=C1CC(C)(C(=O)NCCC2=CCN(C[C@@H](O)COC)CC2)C1 | 1,161,178,318 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][N][Branch1][=Branch2][C][C@@H1][Branch1][C][O][C][O][C][C][C][Ring1][N][C][Ring2][Ring1][=Branch1] |
Cc1nccc([C@@H](N)[C@@H](O)C(C)(C)N(C)C(=O)OC(C)(C)C)c1C | 2,023,410,126 | [C][C][=N][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1][C] |
C=C(C)CN[C@H]1C[C@@H](CNC(=O)c2nnn(C(C)(C)C)n2)C1 | 1,086,093,238 | [C][=C][Branch1][C][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][Ring1][P] |
C[C@@H](CNC(=O)[C@@H](C)c1ccc(Cl)s1)NCc1ncccn1 | 1,371,412,585 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
O=C(OC[C@H]1CCC2(COC2)O1)c1ccc(-c2ccccc2)nc1O | 922,353,819 | [O][=C][Branch1][P][O][C][C@H1][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][O][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][O] |
CCOCc1nnc(N2CCC(O)(c3c(F)cccc3F)CC2)n1CCCSC | 1,297,174,752 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][C][O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C][N][Ring2][Ring1][Ring2][C][C][C][S][C] |
C[C@@H](CNC(=O)C(=O)N1CCN(C2C[C@@H]3CC[C@H](C2)N3C)CC1)COCc1ccccc1 | 484,876,754 | [C][C@@H1][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][C][Ring1][#C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCO[C@@H]1CC[C@H](CNC(=N)NC(C)C)C1 | 1,982,334,341 | [C][C][O][C@@H1][C][C][C@H1][Branch1][=N][C][N][C][=Branch1][C][=N][N][C][Branch1][C][C][C][C][Ring1][=N] |
CC[C@H](O)[C@H]1CCCCN1C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C | 2,010,245,213 | [C][C][C@H1][Branch1][C][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](CO)N(CC(F)(F)F)[C@@H]1CCCOC1 | 1,990,811,561 | [C][C@@H1][Branch1][Ring1][C][O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
COC(=O)[C@@H]1CCN(c2nnc([C@H]3CCCOC3)n2C[C@H](C)Oc2ccc(Cl)cc2)C1 | 1,767,905,473 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O] |
Cn1[nH]c(=N)cc1[C@@H](O)C[C@@H]1C2C[C@@H]3C1[C@@H]3C2 | 2,016,478,038 | [C][N][NH1][C][=Branch1][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CC(C)(N)C(C)(C)CNC[C@@H]1[C@@H]2CCCO[C@@H]21 | 1,907,555,037 | [C][C][Branch1][C][C][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][Ring1][#Branch1] |
CC(C)c1ccc(NC(=O)NC2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)c(C(C)C)c1 | 554,383,023 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][O] |
CCc1cc([C@@H](NC)[C@@]2(O)CCOC2)ccc1C | 2,314,639,893 | [C][C][C][=C][C][Branch1][S][C@@H1][Branch1][Ring1][N][C][C@@][Branch1][C][O][C][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C] |
CC(C)(C)OC(=O)N1CC=C[C@@H]1CN[C@@H]1CC[C@H]2COCC[C@H]2C1 | 2,021,747,309 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C@@H1][Ring1][Branch1][C][N][C@@H1][C][C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
O=C(O)CCCONC(=O)Nc1cc(F)cc(Br)c1 | 2,100,928,746 | [O][=C][Branch1][C][O][C][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
CC(=O)c1ccc(CCNC(=O)NCCCCn2ccnc2C)cc1 | 1,679,581,186 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring2][Ring1][=Branch1] |
CCN(c1cncc(F)c1C(=O)O)C1COC1 | 1,915,696,672 | [C][C][N][Branch1][P][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][O][C][Ring1][Ring2] |
C[C@H]1COC[C@@H]1N(C)C[C@H]1CCCCN1 | 711,169,816 | [C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1] |
CC[C@](C)(CNC1(C(=O)O)CC(CF)C1)OC | 2,305,750,915 | [C][C][C@][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch2][O][C] |
CC(=O)N1CCN(c2cc(Nc3ccccc3C)nc(C)n2)CC1 | 243,782,528 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
Cc1nc(Br)c([C@@H](NN)c2cc(Cl)cs2)n1C | 2,300,320,426 | [C][C][=N][C][Branch1][C][Br][=C][Branch1][S][C@@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][N][Ring1][#C][C] |
CC[C@H](Oc1ncc(N)cn1)[C@@H]1CCCCN1 | 2,012,562,891 | [C][C][C@H1][Branch1][=N][O][C][=N][C][=C][Branch1][C][N][C][=N][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
Nc1ccncc1N1CC[C@@H](N2CCCCC2)C1 | 310,888,832 | [N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] |
C[C@@H]1COC[C@@H]1NC[C@@]12CCC[C@@]1(CO)C2 | 1,995,499,305 | [C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C@@][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
COc1ccc([C@@H](N[C@H](C)c2oc3ccccc3c2C)c2cccc(S(C)(=O)=O)c2)cc1 | 483,821,479 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][Ring2][N][C@H1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=C] |
CN1CCC[C@]1(C)C(=O)N1CCS(=O)(=O)[C@H](C(=O)O)C1 | 2,197,715,333 | [C][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] |
N[C@@H]1CCCN(CC(=O)NCC2CCS(=O)(=O)CC2)C1 | 2,169,286,362 | [N][C@@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1] |
Cc1cnc(Cl)c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccn(C)n4)CCO3)C2)c1 | 1,834,243,767 | [C][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][O][Ring1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] |
CCCc1nn(C)c(N[C@H](C)C(C)(C)N)c1N | 2,020,489,768 | [C][C][C][C][=N][N][Branch1][C][C][C][Branch1][=C][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][=C][Ring1][=N][N] |
CCC(C)(CC)CNC(=O)[C@@H]1CC[C@H]1CN | 1,940,077,009 | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][Ring2][C][N] |
O=C(c1cc(Cl)c2ccccc2n1)N1CCC[C@@H](CO)C1 | 109,595,900 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][Branch2] |
C[C@@](Cc1ccc(Br)cc1)(C(=O)O)N1CC[C@@H]1CF | 2,347,415,813 | [C][C@@][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@@H1][Ring1][Ring2][C][F] |
CCC[C@H](C)CNC[C@H](N)[C@H]1CC[C@H](C)O1 | 1,987,051,688 | [C][C][C][C@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][N][C@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1] |
C[C@H]1c2nncn2CCN1C(=O)NCCC1CS(=O)(=O)C1 | 1,469,812,200 | [C][C@H1][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1] |
OCc1ccccc1CCN1C[C@@H]2C[C@H](C1)O2 | 2,026,641,351 | [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][Ring1][Branch1] |
COC(=O)C(C)=CCN[C@@H]1CCCC1(F)F | 1,911,620,529 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
C[C@H]1CC[C@@H](NC(=O)Cc2cn3ccccc3n2)CN1CC#N | 1,071,608,497 | [C][C@H1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][N][Ring2][Ring1][Ring1][C][C][#N] |
COC1CC(N)(COc2cccc(S(N)(=O)=O)c2N)C1 | 2,198,937,009 | [C][O][C][C][C][Branch1][C][N][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][C][Ring2][Ring1][C] |
CCN[C@@H](Cc1cccc(Cl)c1Br)C[C@H]1C[C@H](F)C1 | 2,096,985,358 | [C][C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1] |
CCN(CC)CCN(C)CCC(C)(C)NC | 1,980,764,290 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C] |
C=C[C@](C)(O)CC(=O)N1CCCC[C@@H]1CN(C)c1ncccn1 | 1,089,789,637 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
CCOCCC(=O)N[C@@H](C)C1CN(C(=O)CCC2CCCCC2)C1 | 1,734,873,111 | [C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
C=CCN(C(=O)C(=O)NCc1cnc(C)cc1C)[C@@H](C)COC | 1,328,179,987 | [C][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][C][O][C] |
Cc1cc(CNC(=O)[C@H]2CNC[C@H]2C(F)(F)F)sc1Cl | 2,165,350,636 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][S][C][=Ring2][Ring1][C][Cl] |
O=C(NCCSCCBr)[C@H]1CCc2ccccc2O1 | 2,335,663,734 | [O][=C][Branch1][Branch2][N][C][C][S][C][C][Br][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
CCn1nc(C)c(C(=O)N[C@H](C)CNC(=O)C(C)(C)C(N)=O)n1 | 1,295,528,405 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=N][Ring2][Ring1][Branch1] |
C[C@@H]1[C@@H](NC(=O)/C=C/C(C)(C)C)CCCN1C(=O)COCC1CC1 | 1,281,209,433 | [C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1] |
Ic1cnn(CC2(CNC3CCC3)CCC2)c1 | 2,216,532,858 | [I][C][C][=N][N][Branch2][Ring1][C][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][#Branch2][C][=Ring1][S] |
CC(C)NC(=N)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 | 718,207,133 | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
Cc1nccn1C[C@@H](C)CNC(=O)c1cc(Br)nn1-c1ncccc1Cl | 1,136,325,839 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCC(CC)[C@@H](Cn1c(-c2cnccn2)nnc1N(C)Cc1ccoc1)N1CCOCC1 | 1,496,650,027 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch2][Ring1][#C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
CCOC[C@@H](N)[C@H](O)CC[C@@]12CCC[C@H]1C2 | 1,985,453,266 | [C][C][O][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
Cc1nscc1-c1nc(C)c(F)c(=N)[nH]1 | 1,918,177,686 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=N][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=N][NH1][Ring1][=Branch2] |
C[C@H]1N(c2nnc(CN3CCCC3=O)n2Cc2cccc(C(F)F)c2)CCOC1(C)C | 1,752,442,196 | [C][C@H1][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][C][C][O][C][Ring2][Ring1][N][Branch1][C][C][C] |
C#CCOCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCCC1 | 1,325,370,049 | [C][#C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] |
CCc1cccnc1C(=O)NCCCNC(=O)C[C@@H]1CCC[C@H]1C | 1,491,728,867 | [C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C] |