smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@H](NC(=O)CCCc1ccc(Br)s1)c1nc(C(F)(F)F)cs1 | 465,255,724 | [C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] |
C[C@@H](CCCCCOc1ncc(F)c(=N)[nH]1)NC(=O)OC(C)(C)C | 2,012,586,254 | [C][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][C][O][C][=N][C][=C][Branch1][C][F][C][=Branch1][C][=N][NH1][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc[nH]c1C(=O)NC[C@H](NC(=O)[C@H](C)c1ccccc1)C(C)C | 1,375,978,826 | [C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
COc1nccc([C@@H](NN)[C@H]2C[C@@H]2C)c1Cl | 1,992,871,330 | [C][O][C][=N][C][=C][C][Branch1][N][C@@H1][Branch1][Ring1][N][N][C@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][=N][Cl] |
CC(C)[C@@H]1CCC[C@]2(C1)C(N)=NC(=O)N2C | 231,021,821 | [C][C][Branch1][C][C][C@@H1][C][C][C][C@][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][C][N][=N][C][=Branch1][C][=O][N][Ring1][Branch2][C] |
CCCn1nccc1CN[C@@H]1CC[C@H](C)NC1 | 1,945,482,598 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C@@H1][C][C][C@H1][Branch1][C][C][N][C][Ring1][#Branch1] |
CC[C@H](C(=O)N[C@H](C)CNC(=O)[C@@H]1COCCO1)N(C)C | 1,416,827,495 | [C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][N][Branch1][C][C][C] |
Cc1nnc2cc(CC[C@H](O)C(C)C)ccn12 | 2,014,562,228 | [C][C][=N][N][=C][C][=C][Branch1][N][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C][=C][N][Ring1][S][Ring1][=N] |
CCc1occc1C(=O)NC1(CCO)CN(CC2=CCCCC2)C1 | 1,282,510,919 | [C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
CO[C@H]1CC[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21 | 1,940,714,872 | [C][O][C@H1][C][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][Ring1][N][Ring1][#C] |
CC(C)C[C@@H](CNC(=O)c1cnco1)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21 | 1,451,776,332 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2] |
C[C@H]1CN(C(=O)c2cccnn2)CC2(CCC2)O1 | 529,511,354 | [C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][P] |
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccnn1C1CCC1 | 930,551,411 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
Cc1ccc(-c2nc(C)c([C@H](C)N(C)C(=O)C[C@H](C)NC(=O)C3CCCC3)s2)cc1 | 606,868,541 | [C][C][=C][C][=C][Branch2][Ring2][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
CCN(C)C1CN([C@H](C)[C@@H]2CCCNC2)C1 | 1,980,602,430 | [C][C][N][Branch1][C][C][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][Ring1][N] |
CC(C)C(=O)NC[C@@H]1C[C@@H]2CC[C@H](C1)N2C[C@H](O)c1ccc(F)cc1 | 1,380,681,337 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCCOCC1CN(C[C@H](CCC)NC)C1 | 1,979,181,500 | [C][C][C][O][C][C][C][N][Branch1][#Branch2][C][C@H1][Branch1][Ring2][C][C][C][N][C][C][Ring1][O] |
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CCc3c[nH]nc3C2)cc1 | 745,622,589 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] |
CNCCNCc1cc(O)nc2ccccc12 | 228,713,077 | [C][N][C][C][N][C][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
O=c1ccc(Cl)cn1C[C@@H]1C[C@@H]1F | 1,882,866,310 | [O][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][C@@H1][C][C@@H1][Ring1][Ring1][F] |
CC[C@H](C)C(=O)CN(C)C[C@H](F)[C@H]1CCOC1 | 2,216,385,991 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C@H1][Branch1][C][F][C@H1][C][C][O][C][Ring1][Branch1] |
Nc1ccnc(N2CCC[C@@H]3CC[C@@H](O)C[C@H]32)c1 | 2,048,114,490 | [N][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][Ring1][O][=C][Ring1][P] |
Cc1[nH]nc(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cc(C(F)(F)F)nn4C)C3)C2)c1F | 1,779,652,049 | [C][C][NH1][N][=C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][S][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=N][F] |
CC(C)(C)OC(=O)NC[C@H]1C[C@@](NCC2CN(Cc3ccccc3)C2)(C(=O)O)C12CCC2 | 2,324,222,399 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@@][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring2] |
Cc1nc(C)n(C[C@H]2CCCN(C(=O)/C(C#N)=C\c3ccccc3)C2)n1 | 186,578,092 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][S][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch2] |
C[C@@H]1CN(c2cc(C(=O)O)c(N)cn2)C(C)(C)C1 | 380,349,842 | [C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][N][C][=N][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] |
CC[C@@H](CNCCN(C)C(=O)Cc1coc2ccc(C)cc12)OC | 1,266,713,501 | [C][C][C@@H1][Branch2][Ring1][=C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1][O][C] |
Cc1cc([C@@](C)(N)CO)c(C)n1C(C)C | 77,304,256 | [C][C][=C][C][Branch1][#Branch2][C@@][Branch1][C][C][Branch1][C][N][C][O][=C][Branch1][C][C][N][Ring1][O][C][Branch1][C][C][C] |
C[C@H](NC(=O)CCc1ccsc1)C1CN(C(=O)[C@H](C)C#N)C1 | 1,395,287,953 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][Ring1][#Branch2] |
Cc1ccc(CN(C)c2nnc(C3CC3)s2)c(O)c1Br | 2,381,141,369 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Branch1][C][O][=C][Ring2][Ring1][C][Br] |
CC1(C)C[C@@H]1CO[C@H]1COCC2(CCC2)[C@H]1N | 2,021,279,402 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][O][C@H1][C][O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@H1][Ring1][=Branch2][N] |
COC(=O)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)n1C | 872,426,355 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][O][=O][N][Ring2][Ring1][Ring1][C] |
O[C@H](Cc1ccc(Br)cc1Cl)[C@@H]1C[C@H]2CNC[C@H]21 | 2,054,048,747 | [O][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C@@H1][C][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
C1CC2(C1)CCO[C@]1(CCC[C@H]3CNC[C@@H]31)N2 | 1,998,630,702 | [C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][O][C@][Branch1][=N][C][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][N][Ring1][#C] |
C[C@H]1CN(CCN(C)c2nnc([C@H]3CCCCO3)n2CC2([S@](C)=O)CC2)C[C@@H](C)O1 | 1,698,461,059 | [C][C@H1][C][N][Branch2][Ring2][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][S@][Branch1][C][C][=O][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=N] |
CCn1ncc(C(=O)C[C@@H]2C[C@H]3CC[C@@H]2O3)c1N | 2,310,733,390 | [C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][=C][Ring1][#C][N] |
CCCCn1c(C(=O)Nc2nc(C)cs2)c(C)c2ccccc21 | 169,873,552 | [C][C][C][C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] |
COc1ncc(NC(=O)c2ccc(Br)c(F)c2)cn1 | 384,143,310 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][P] |
CC(C)(C)OC(=O)N1CC[C@](N[C@H]2[C@H]3CCCCC[C@H]32)(C(=O)O)C1 | 2,305,592,156 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][=C][N][C@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P] |
COc1ccc(Br)nc1N[C@@H](C)c1cccc(Cl)c1 | 2,119,595,978 | [C][O][C][=C][C][=C][Branch1][C][Br][N][=C][Ring1][#Branch1][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
O=C(Nc1ccc(N2CCSCC2)cc1)C(=O)N1CCN(Cc2ccccn2)CC1 | 782,972,261 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] |
Nc1cc(I)ccc1C(=O)N[C@@H]1CCc2ccccc2-n2ccnc21 | 1,301,116,857 | [N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][Ring1][=C] |
C=C/C(C)=C\CC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)Cc1ccco1 | 1,490,695,512 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1] |
COCCCCC(=O)NC[C@H](C)N(C)C(=O)[C@@H]1CCC=CCCC1 | 1,508,774,261 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][C][C][Ring1][Branch2] |
COCCC[C@H](C)C(=O)N[C@H]1C[C@H](NCc2ccc(F)c(F)c2)C1 | 1,317,088,401 | [C][O][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][P][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] |
C[C@H](CC(=O)N1CC(N(C)C(=O)C2(C(F)F)CC2)C1)C(C)(C)C | 1,400,755,942 | [C][C@H1][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H](OC(C)(C)C)C(=O)NC[C@H](O)C1CC1 | 1,989,522,228 | [C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1] |
O=C(/C=C/C1CC1)NC1(CNC(=O)c2nccc3ccsc23)CC1 | 1,649,536,417 | [O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S] |
CSC[C@@H](C)C(=O)N[C@@](C)(CNCc1cnc(C)s1)C1CC1 | 1,373,876,318 | [C][S][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][=C][C][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC[C@H](C)[C@H](CN[C@@H]1C[C@]12CCOC2)NC | 1,992,207,821 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][C][N][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][N][C] |
C[C@H](CNC(=O)OC(C)(C)C)CN[C@@]1(C)C[C@H]2CC[C@H]1C[C@@H]2O | 1,905,177,884 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C@@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][C@@H1][Ring1][=Branch1][O] |
C[C@@H]1CCc2sc(C(=O)NNC(=O)NC[C@H](C)CC(F)(F)F)cc2C1 | 840,434,734 | [C][C@@H1][C][C][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
C[C@@H](c1cccc(NC(=O)C(=O)NCCn2c(O)nc3ccccc32)c1)N1CCOCC1 | 428,151,000 | [C][C@@H1][Branch2][Ring2][=Branch2][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@H](NC(=O)N1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1)[C@@H]1CCOC1 | 745,861,442 | [C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][Branch1][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)OCCCNCC[C@@H]1CCCN1C | 690,569,715 | [C][C][Branch1][C][C][O][C][C][C][N][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CC(C)[C@@H]1COC[C@]1(O)[C@@H](N)C1CC2(CC2)C1 | 1,948,275,251 | [C][C][Branch1][C][C][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
C#CCCCC(=O)N1CCC(O)(CNC(=O)c2c(C)n[nH]c2C)CC1 | 1,074,563,790 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][C] |
COCc1nocc1Cn1c(COc2ccccc2OC)nnc1N1CCC[C@H](C)C1 | 1,749,463,847 | [C][O][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=C][Ring1][#C][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)N1CC[C@H](C(F)(F)F)[C@@H](CO)C1 | 562,150,197 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][Ring1][C][O][C][Ring1][N] |
CC[C@@]1(C)CC[C@@H](CN=c2cc(N)nc[nH]2)O1 | 1,948,375,623 | [C][C][C@@][Branch1][C][C][C][C][C@@H1][Branch1][=C][C][N][=C][C][=C][Branch1][C][N][N][=C][NH1][Ring1][#Branch1][O][Ring1][#C] |
CC(C)CONC[C@@H]1CN(C(C)C)CCO1 | 134,334,745 | [C][C][Branch1][C][C][C][O][N][C][C@@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][O][Ring1][=Branch2] |
CC(C)(C)NC(=S)NN=C1CCCC[C@@H]1S(C)(=O)=O | 741,454,982 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][N][=C][C][C][C][C][C@@H1][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
C#CCCCCC(=O)NC[C@H]1CN(C(=O)CCCOC)C[C@H]1C | 1,052,089,498 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][O][C][C][C@H1][Ring1][N][C] |
COC(=O)C1CCN(c2nnc(Cc3ccccc3OC)n2C[C@@](C)(OC)C2CC2)CC1 | 1,748,325,411 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][N] |
CC[C@H]1CCCC[C@@H]1Oc1c(CNC)ccc(C)c1Br | 2,380,721,308 | [C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=C][Branch1][Ring2][C][N][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][Br] |
COCCCC(=O)N[C@]1(C)CCN(C(=O)c2coc3ccccc23)C1 | 1,585,799,421 | [C][O][C][C][C][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P] |
C[C@H](N[C@@H]1CCNCCC1(F)F)C(C)(C)NC(=O)OC(C)(C)C | 1,991,725,427 | [C][C@H1][Branch1][#C][N][C@@H1][C][C][N][C][C][C][Ring1][#Branch1][Branch1][C][F][F][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(C(=O)N2CCCC[C@@H]2[C@H]2CCCN(C(=O)C(F)(F)F)C2)c(OC)c1 | 1,461,451,461 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
O=C(C[C@H]1CC[C@@H]2C[C@H]12)[C@]1(O)CCC2(CC2)NC1 | 2,312,421,931 | [O][=C][Branch1][N][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C@][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][C][Ring1][=Branch2] |
NC[C@@H](CF)Oc1nccc(C(=O)O)c1Cl | 1,986,533,721 | [N][C][C@@H1][Branch1][Ring1][C][F][O][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][Cl] |
CCN1CC[C@H](CNC(=N)N[C@@H](C)C2CC2)C1 | 899,266,372 | [C][C][N][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C] |
Cc1ncc(CCNc2cccc3nncn23)o1 | 1,924,560,235 | [C][C][=N][C][=C][Branch1][P][C][C][N][C][=C][C][=C][C][=N][N][=C][N][Ring1][=Branch2][Ring1][Branch1][O][Ring1][P] |
O=C(O)[C@H](N[C@H]1CCC[C@H]2CC[C@H]1O2)C1CC1 | 2,248,372,534 | [O][=C][Branch1][C][O][C@H1][Branch1][#C][N][C@H1][C][C][C][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCCN=c1cc(N(C)C[C@@H]2C[C@H]2C)cn[nH]1 | 1,908,903,039 | [C][C][C][N][=C][C][=C][Branch1][N][N][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=N][NH1][Ring1][=N] |
C[C@@H]1CCn2ncc(C(=O)N3CCC[C@@H]3CN(C)CCC3CC3)c2C1 | 1,422,255,712 | [C][C@@H1][C][C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] |
CCCN(CC(F)F)[C@H]1CC[C@@H]1CNC | 386,586,455 | [C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C@H1][C][C][C@@H1][Ring1][Ring2][C][N][C] |
O=C(c1ccon1)N1CCCC[C@H]1CCNCC[C@@H]1CCCCO1 | 1,568,377,811 | [O][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
C/C=C(\C)C(=O)N[C@@H](CC)CNC(=O)c1sc(CCC)nc1C | 1,738,124,318 | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Ring2][C][C][C][=N][C][=Ring1][Branch2][C] |
CC(C)[C@@H](CN[C@H]1C[C@@H]2CCC[C@@H]21)C(=N)NO | 1,948,531,932 | [C][C][Branch1][C][C][C@@H1][Branch1][=C][C][N][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][=Branch1][C][=N][N][O] |
Cc1cc(C(=O)O)ccc1OC[C@@H](O)C(F)F | 2,008,343,540 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C@@H1][Branch1][C][O][C][Branch1][C][F][F] |
C[C@@H](NC(=O)C(=O)N(Cc1ccco1)Cc1ccccc1O)c1cccc(N2CCCC2)c1 | 809,367,630 | [C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] |
CC[C@@H](C)CC(=O)N(C)C[C@@H](C)NC(=O)c1cn(C(C)C)nc1C | 1,405,025,484 | [C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][C] |
Fc1cncc(CNC[C@H]2CC3(CC3)CO2)c1 | 2,001,629,870 | [F][C][=C][N][=C][C][Branch1][P][C][N][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1][=C][Ring1][S] |
O[C@H](C[C@H]1C[C@H](F)C1)[C@H]1CCCOC1 | 1,932,684,539 | [O][C@H1][Branch1][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C@H1][C][C][C][O][C][Ring1][=Branch1] |
C/C=C(/C)C(=O)NCCC1(CNC(=O)CC[C@@H]2CC[C@H](C)O2)CC1 | 1,702,073,849 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C@H1][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][#C] |
CN1CCCc2cc(CNC[C@@H](O)COc3ccc4c(c3)CCC(=O)N4)ccc21 | 727,644,383 | [C][N][C][C][C][C][=C][C][Branch2][Ring1][=N][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][N] |
CO[C@@H]1CCCC[C@H]1NC[C@@H]1C[C@@H](F)CN1 | 1,938,635,677 | [C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1] |
CC(C)(C)C1CCC(CO)(Cc2sncc2Br)CC1 | 719,877,386 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][O][Branch1][#Branch2][C][C][S][N][=C][C][=Ring1][Branch1][Br][C][C][Ring1][#C] |
C[C@H](CC1CCC1)[C@@H](NN)c1ccnnc1 | 1,899,422,283 | [C][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C@@H1][Branch1][Ring1][N][N][C][=C][C][=N][N][=C][Ring1][=Branch1] |
Cc1oc(CN)cc1CN1C[C@@]2(C)C[C@H]1CO2 | 1,941,114,818 | [C][C][O][C][Branch1][Ring1][C][N][=C][C][=Ring1][#Branch1][C][N][C][C@@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][O][Ring1][=Branch1] |
C[C@H](CC(N)=O)C(=O)NC1CCN(C2CCN(C(=O)c3ccc4cncn4c3)CC2)CC1 | 1,833,521,824 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch1] |
CC(C)[C@@H](O)C1(CNCC23CC(CN2C(=O)OC(C)(C)C)C3)CC1 | 865,521,709 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch2][Ring1][=C][C][N][C][C][C][C][Branch2][Ring1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring1] |
CC(C)(C)[C@H](N)CCN1CC[C@@H]2CCO[C@@H]2C1 | 1,908,733,083 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CN(C(=O)OC(C)(C)C)C1CCC(N)(c2cccc(C3CC3)c2)CC1 | 2,048,948,635 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][C][Ring1][S] |
O=C(OCCOC1CCC1)[C@@]12CCNC[C@@H]1C2 | 1,910,261,558 | [O][=C][Branch1][O][O][C][C][O][C][C][C][C][Ring1][Ring2][C@@][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)=C(C)CC[C@H](O)[C@@]1(NC(=O)OC(C)(C)C)CCCC1(C)C | 1,944,488,967 | [C][C][Branch1][C][C][=C][Branch1][C][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][C][C][Ring1][=N][Branch1][C][C][C] |
CNC(=O)NC[C@@H]1CN(C(=O)N[C@@H](C)c2ccc(-c3ccc(Cl)cc3)s2)CCO1 | 1,671,060,085 | [C][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][N][C][C][O][Ring2][Ring1][#Branch1] |
Cc1cc(N[C@@H]2CCCc3cc(O)ccc32)ccc1Br | 109,753,639 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C@@H1][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][C][=C][Ring2][Ring1][C][Br] |
COc1ccc(OC2CCN(C(=O)[C@H]3C[C@@H]3C(F)F)CC2)cc1 | 558,688,085 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] |
CC[C@H]1C[C@@H](C)CN1c1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1C[C@H]1COCCO1 | 1,614,122,255 | [C][C][C@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][P][C][C@H1][C][O][C][C][O][Ring1][=Branch1] |