smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CO[C@H]1CCC[C@H]1C(=O)N[C@H]1[C@@H]2CN(c3ccc(C#N)nn3)C[C@@H]21 | 1,060,452,441 | [C][O][C@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][C][C@@H1][Ring1][=N][Ring1][=C] |
CC(C)[C@@H](O)CNCC1CCC(C(=O)O)CC1 | 304,197,315 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2] |
N[C@H]1CN(CC(C2CCC2)C2CCC2)C1=O | 704,430,520 | [N][C@H1][C][N][Branch1][P][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][C][Ring1][Ring2][C][Ring1][=C][=O] |
N[C@H](CCO[C@@H]1CCOC1=O)C1CCCCC1 | 2,007,448,082 | [N][C@H1][Branch1][N][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][=O][C][C][C][C][C][C][Ring1][=Branch1] |
COCCNC(=O)[C@@H]1CCC[C@H](C)CC1 | 1,935,223,251 | [C][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2] |
NC[C@H]1CC[C@]1(O)C=Cc1ccccc1 | 1,962,280,574 | [N][C][C@H1][C][C][C@][Ring1][Ring2][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(C2(CNC(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)CCOCC2)cc1 | 510,529,524 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
C[C@@H](C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C)C1CN(C(=O)OC(C)(C)C)C1 | 762,615,763 | [C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CC[C@@H](C)N[C@]1(C(=O)O)COCCC1(F)F | 1,903,506,673 | [C][C][C@@H1][Branch1][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][C][C][C][Ring1][=Branch2][Branch1][C][F][F] |
Cc1nccn1-c1ccc([C@@H](C)NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)cc1 | 510,951,286 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] |
O=C(c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)N1CCC[C@@]1(CO)Cc1ccccc1 | 476,669,866 | [O][=C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][=C][N][N][Ring1][Branch1][Ring1][N][N][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1ncc2c1C[C@@H](C(=O)N(CCC#N)Cc1ccccn1)CC2 | 281,206,731 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
C[C@H](CC1CCCC1)N[C@@H]1CCC[C@H](CNC(=O)OC(C)(C)C)C1 | 724,103,986 | [C][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C@@H1][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC(C)=CCCC(=O)N1CCC([C@@H]2CCCCN2C(=O)c2cc3cccc(C)c3[nH]2)CC1 | 1,828,549,585 | [C][C][Branch1][C][C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2] |
O=C(CSc1nnc(Nc2ccccc2)s1)Nc1c(Cl)cccc1C(F)(F)F | 36,800,177 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCN(CCNC(=O)[C@@H](C)COC)[C@@H]1CCc2c(F)cc(F)cc21 | 1,420,381,297 | [C][C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][O][C][C@@H1][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O] |
CC(C)(C)OC(=O)[C@@H]1CC[C@@H]1C(=O)N[C@@H]1CCc2c(O)cccc21 | 932,755,419 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CC[C@H](O)[C@@H](CC)NS(=O)(=O)c1ccc(F)c(C#N)c1 | 313,090,688 | [C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] |
C=CCCOCC(=O)NC[C@@H]1CN(c2ncnc3c2CCC3)C[C@H]1O | 1,112,731,126 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C@H1][Ring1][=C][O] |
CC[C@H](C)[C@H](C)Sc1nnnn1CC(=O)O | 318,944,385 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O] |
CCC1(C(=O)NC[C@@H](C)F)CCNCC1 | 1,927,980,377 | [C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][F][C][C][N][C][C][Ring1][=N] |
CC[C@H](C)[C@@H](N)CN(C)[C@@H]1COC[C@H]1C | 1,931,835,043 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][N][Branch1][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][C] |
CN1C[C@@H](NS(=O)(=O)N2CCCC[C@H]2CN)C(C)(C)C1 | 722,282,490 | [C][N][C][C@@H1][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC[C@@H](SC)C(=O)N(C)C[C@@H](C)NCc1noc2c1CCCC2 | 1,485,863,921 | [C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] |
CC(=O)Nc1nc2c(N)cccc2s1 | 115,028,726 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
C[C@@H](Oc1nccn2ncc(N)c12)C(C)(C)CN | 2,255,122,369 | [C][C@@H1][Branch2][Ring1][C][O][C][=N][C][=C][N][N][=C][C][Branch1][C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N] |
COC[C@@H](O)CO[C@@]12CCC[C@@H](C[C@H](N)C1)C2 | 1,996,449,770 | [C][O][C][C@@H1][Branch1][C][O][C][O][C@@][C][C][C][C@@H1][Branch1][=Branch2][C][C@H1][Branch1][C][N][C][Ring1][=Branch2][C][Ring1][#Branch2] |
CN(CC[C@H](N)CO)[C@H]1CCCC(C)(C)CC1 | 697,799,973 | [C][N][Branch1][=Branch2][C][C][C@H1][Branch1][C][N][C][O][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CCn1cnnc1CNC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C | 864,885,727 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][C][C@@H1][Ring1][Ring1][C] |
C=C[C@](C)(CC)C(=O)N1C[C@H]2[C@H](NC(=O)[C@]3(C)CCC(=O)N3)[C@H]2C1 | 977,131,161 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Ring1][=N][C][Ring1][S] |
CCN[C@@H](C)c1ccc(O[C@@H](C)C2CCC2)c(Br)c1 | 719,663,763 | [C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][Branch1][C][Br][=C][Ring1][=C] |
CCc1ccc(C(=O)NC[C@H](C)NC(=O)C(C)(C)C(F)(F)F)o1 | 1,410,426,462 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Branch1] |
CC/C=C(/C)C(=O)N[C@@H](C)CN(C)C(=O)C1(COC)CCCCC1 | 1,572,268,143 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][C][C][C][Ring1][=Branch2] |
C[C@@H]1C[C@@]1(F)Cn1cc(CCC(=O)O)cn1 | 1,898,075,258 | [C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][F][C][N][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2] |
COc1ccccc1C(C)(C)CNC(=O)c1cc(C(C)(C)N)no1 | 662,540,516 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][=N][O][Ring1][=Branch2] |
N#Cc1ccc(CNC(=O)C(=O)N2CCc3nnc(O)cc3C2)cc1 | 1,322,161,967 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] |
COc1nc(C)cc(CNC[C@H]2CCCO2)n1 | 2,000,094,763 | [C][O][C][=N][C][Branch1][C][C][=C][C][Branch1][O][C][N][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#C] |
C[C@@H]1CCN(c2nnc(CCc3ccccc3)n2CC(=O)N(C)C2CCCCC2)C[C@@H]1O | 1,770,628,022 | [C][C@@H1][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][=C][O] |
O=C([C@H]1CCCc2n[nH]cc21)N1CCN[C@H](c2ccccc2Cl)C1 | 669,917,392 | [O][=C][Branch1][=C][C@H1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][=Branch2][N][C][C][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] |
Cc1nn(C)cc1CC[C@@H]1CSCC[C@H]1N | 75,175,473 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C@@H1][C][S][C][C][C@H1][Ring1][=Branch1][N] |
CCCn1ncnc1CN[C@H]1C[C@H](C)N(C(=O)C=C(CC)CC)C1 | 1,700,834,409 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][C][C][C][Ring1][=C] |
O=C(O)c1ccnc([C@]23CCOC[C@@H]2C3)c1F | 2,301,287,787 | [O][=C][Branch1][C][O][C][=C][C][=N][C][Branch1][N][C@][C][C][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][=C][Ring1][=N][F] |
Cc1cc(NC(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)nn1[C@@H](C)C1CC1 | 680,044,265 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
NC1([C@H](O)c2ccc3c(c2)OCCC3)CCC1 | 2,303,634,092 | [N][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][Ring1][#Branch1][C][C][C][Ring1][S] |
Cn1nc2ccccc2c1CC1(CO)CC1 | 1,535,817,328 | [C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
Cc1ncnc(O[C@@H]2[C@@H](C)CNC[C@H]2C)c1F | 2,007,486,031 | [C][C][=N][C][=N][C][Branch1][=C][O][C@@H1][C@@H1][Branch1][C][C][C][N][C][C@H1][Ring1][#Branch1][C][=C][Ring1][#C][F] |
O=C(O[C@H]1CCCNC1=O)c1cc(Br)ccc1Cl | 767,250,716 | [O][=C][Branch1][O][O][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
CC1(C)CC[C@H]1OC(=O)[C@H]1CC(F)(F)CN1 | 1,994,580,144 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][O][C][=Branch1][C][=O][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
C[C@@](O)(CN)CCSC[C@]1(C)CCCOC1 | 1,903,437,798 | [C][C@@][Branch1][C][O][Branch1][Ring1][C][N][C][C][S][C][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1] |
N[C@@H]1CN([C@H]2C=CCCC2)CC12CCC2 | 1,928,107,837 | [N][C@@H1][C][N][Branch1][=Branch2][C@H1][C][=C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][C][C][C][Ring1][Ring2] |
CC(C)c1ccc(C(=O)N[C@@H](C)CNC(=O)[C@@H]2CCC2(C)C)nc1 | 1,393,093,274 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][N][=C][Ring2][Ring1][Branch1] |
C[C@H]1CN([C@@H]2CCC[C@@H]2CN)[C@@H](C)CO1 | 223,172,081 | [C][C@H1][C][N][Branch1][#Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][O][Ring1][=C] |
CO[C@@H]1CN(C[C@H](CN)C(C)(C)C)CC12CC2 | 1,944,717,929 | [C][O][C@@H1][C][N][Branch1][#C][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring1][Ring1] |
Cc1ncsc1C(=O)N(C)CCN(C)C(=O)C1CCC=CCC1 | 1,689,062,666 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)[C@H](NC(=O)c1cc(C(C)(C)C)n2ncnc2n1)c1ccc(F)cc1 | 1,439,552,697 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1nsc([C@@H](N)c2cocc2C)n1 | 1,893,646,000 | [C][C][=N][S][C][Branch1][=N][C@@H1][Branch1][C][N][C][=C][O][C][=C][Ring1][Branch1][C][=N][Ring1][=N] |
CCCC[C@H](C)C(=O)NCCCN(C)C(=O)c1csnc1C | 1,283,533,945 | [C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C] |
COC[C@@H](C)OC(=O)Nc1ccc(CN)cc1 | 70,208,399 | [C][O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2] |
COc1ccc(Br)cc1C(=O)N1CC[C@H](CO)[C@@H](C)C1 | 2,165,329,117 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch2] |
COC[C@@](C)(O)CCNC(=O)/C=C\c1ccc2ccc(Cl)cc2n1 | 493,775,067 | [C][O][C][C@@][Branch1][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O] |
CCN(C[C@@H]1CCOC1)C[C@@H]1CNC[C@@H]1C | 1,980,736,880 | [C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C] |
Cc1cc(Br)cc(Cl)c1O[C@H]1CC[C@](N)(C(N)=O)C1 | 403,566,566 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C@H1][C][C][C@][Branch1][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
O[C@@H]1C[C@H]2CC[C@H]1[C@@H](NC[C@H]1CCCCN1)C2 | 2,024,789,364 | [O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=C] |
O=C([C@@H]1CC[C@@H](C(F)(F)F)C1)N1CCC2(C1)CC1(C2)OCCO1 | 2,279,646,810 | [O][=C][Branch2][Ring1][C][C@@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1] |
CCCOCC(=O)NC1(C)CCN(Cc2cc(C)ccc2OC)CC1 | 1,483,962,988 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][#C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][P] |
CCN[C@@H]([C@H]1CCCC[C@H]1C)[C@H](C)CN(CC)C(=O)OC(C)(C)C | 704,931,390 | [C][C][N][C@@H1][Branch1][#Branch2][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4ccc(F)nc4C)[C@H]3C2)C1 | 1,789,060,853 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C@H1][Ring1][P][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][N] |
COc1cccc2nc(NC(=O)c3ccc4nc(O)[nH]c4n3)sc12 | 1,557,236,102 | [C][O][C][=C][C][=C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=N][Ring1][#Branch2][S][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] |
c1csc(CO[C@@H]2CCNC23CCC3)n1 | 1,914,310,610 | [C][=C][S][C][Branch1][#C][C][O][C@@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=N][Ring1][#C] |
C[C@H](O)c1ccc(N[C@@H]2[C@@H](C)CNC[C@H]2C)nc1 | 2,042,109,976 | [C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=C][N][C@@H1][C@@H1][Branch1][C][C][C][N][C][C@H1][Ring1][#Branch1][C][N][=C][Ring1][#C] |
CCN[C@@H](C)CO[C@@H]1COCC[C@@H]1C | 1,906,428,013 | [C][C][N][C@@H1][Branch1][C][C][C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C] |
C[C@@H](CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2)CC(=O)O | 2,298,589,604 | [C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][=Branch1][C][=O][O] |
C[C@]12CCO[C@](Cn3ccncc3=O)(C1)C2 | 1,990,119,364 | [C][C@][C][C][O][C@][Branch1][O][C][N][C][=C][N][=C][C][Ring1][=Branch1][=O][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
COC(=O)c1ncccc1OCc1ccccn1 | 777,751,320 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCNC[C@]1(C(F)(F)F)C[C@@H]1c1nc(Br)cn1C | 2,328,506,150 | [C][C][N][C][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][#Branch1][C][=N][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C] |
C=C[C@@H](COC)NC(=O)C(=O)N1CCN([C@H](C)c2cccnc2)CC1 | 1,261,154,433 | [C][=C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] |
Cc1cc(NC(=O)CSc2nc(O)cc(C(F)F)n2)n([C@H]2CCS(=O)(=O)C2)n1 | 564,383,917 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][#Branch2][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring2][Ring1][O] |
CCC[C@@H](C(=O)O)N1CCN(C(C)C)CC1 | 216,452,559 | [C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2] |
C=C(C)CCN1C[C@@H](O)[C@H](NC(=O)C[C@@H]2NC(=O)c3ccccc32)C1 | 1,077,876,648 | [C][=C][Branch1][C][C][C][C][N][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
CO[C@H](CS(=O)(=O)N1Cc2ccccc2C1)c1ccc(F)cc1 | 528,322,511 | [C][O][C@H1][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C#CCC[C@@H](O)CNC(=O)NCc1ccc(OCCOC)cc1 | 798,364,385 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring1][O] |
CC[C@@H](CSC)NC(=O)[C@@H]1CCC[C@H]1N | 1,959,761,515 | [C][C][C@@H1][Branch1][Ring2][C][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Ring1][Branch1][N] |
O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccccc2)cc1)c1cc(Br)c[nH]1 | 524,626,545 | [O][=C][Branch2][Ring1][P][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1] |
C#C[C@@H](NC(=O)NC[C@H](O)c1cc(OC)ccc1OC)C(C)C | 280,994,048 | [C][#C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Branch1][C][C][C] |
COc1cc(C(C)=O)ccc1OCCN(C)C | 19,518,564 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][N][Branch1][C][C][C] |
CCS(=O)(=O)N(C)CCCNC(=O)COc1ccc(C#N)cc1 | 43,094,282 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
C[C@H]1Cc2cccc(C(=O)N3CCCC4(CCCCC4)CC3)c2O1 | 1,269,273,894 | [C][C@H1][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] |
C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cn(C)nc1C1CC1 | 462,738,976 | [C][C@@H1][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
COCC[C@H](C)N1[C@H]2CC[C@@H]1CN(C)CC2 | 1,655,564,641 | [C][O][C][C][C@H1][Branch1][C][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][=Branch2] |
Cc1cc(C)c([C@@H](CC2COC2)NN)c(F)c1 | 2,007,647,176 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=N][C@@H1][Branch1][Branch2][C][C][C][O][C][Ring1][Ring2][N][N][C][Branch1][C][F][=C][Ring1][S] |
COCCCNC(=O)/C(C#N)=C/c1csc(N(C(C)=O)c2ccc(C)cc2)n1 | 54,896,840 | [C][O][C][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][S][C][Branch2][Ring1][Ring2][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][S] |
CCN=c1ncc(-c2nccn2C(C)C)c[nH]1 | 2,015,662,740 | [C][C][N][=C][N][=C][C][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][NH1][Ring1][=C] |
CO[C@H]1CCN([C@H](C)C(C)=O)C(C)(C)C1 | 1,961,545,382 | [C][O][C@H1][C][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N] |
CC[C@@](N)(CO)COCCCc1ccncc1 | 2,026,432,791 | [C][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C[C@@]1(CCOCc2ccccc2)CCN1C[C@@H]1CC[C@@H]2CNC[C@H]2O1 | 2,313,373,313 | [C][C@@][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=C][C][C@@H1][C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][O][Ring1][=Branch2] |
COc1cc(C(=O)Nc2ccc(C3(NC(=O)c4cccc(=O)n4O)CCC3)cc2)n(C)n1 | 1,787,065,988 | [C][O][C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][O][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][=C] |
N[C@@H](CC(=O)N[C@@H]1CCSC1)C1CCCC1 | 718,681,079 | [N][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][N][C@@H1][C][C][S][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
C=CCOCCNCc1cn(C2CN(C(=O)[C@H]3CO[C@H](C)C3)C2)nn1 | 1,105,270,974 | [C][=C][C][O][C][C][N][C][C][=C][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][C][Ring1][N][N][=N][Ring1][P] |
CCO[C@@H]1C=CCN(CCCN(CC)CC)C1 | 2,000,806,892 | [C][C][O][C@@H1][C][=C][C][N][Branch1][O][C][C][C][N][Branch1][Ring1][C][C][C][C][C][Ring1][=C] |
C[C@H](CNC(=O)CC1CC1)NC(=O)c1cccc(C(F)F)c1F | 1,372,752,692 | [C][C@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][=Branch2][F] |