smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC(CC)N(CCO)[C@@H]1CNC12CCC2 | 1,988,290,247 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C@@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
CCN[C@H](C)CN(C)C(=O)[C@@H](C)[C@@H]1CCCO1 | 1,944,385,576 | [C][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CCc1nc(N)cc(O[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@H]([C@H]43)[C@@H]52)n1 | 2,086,994,926 | [C][C][C][=N][C][Branch1][C][N][=C][C][Branch2][Ring1][Ring2][O][C@@H1][C@@H1][C@H1][C][C@@H1][C@H1][Branch1][=Branch1][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Ring1][Ring2][Ring1][Branch2][=N][Ring1][S] |
Cc1ccc(-c2cnncc2S)nn1 | 1,884,759,101 | [C][C][=C][C][=C][Branch1][#Branch2][C][=C][N][=N][C][=C][Ring1][=Branch1][S][N][=N][Ring1][=N] |
O=C1CCC(S(=O)(=O)N2C[C@@H]3CN[C@H](CO)[C@H]3C2)CC1 | 2,235,566,208 | [O][=C][C][C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][N][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
CN1CCC[C@@H]1[C@H](O)C[C@H]1COC2(C)CC1C2 | 2,300,578,156 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][C@H1][C][O][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1] |
C[C@@H]1CNC[C@@H](N[C@H](C)CN2CCCCC2)C1 | 401,723,628 | [C][C@@H1][C][N][C][C@@H1][Branch1][#C][N][C@H1][Branch1][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S] |
CCOc1ccc(NC2[C@H]3CNC[C@H]23)cc1 | 1,977,655,374 | [C][C][O][C][=C][C][=C][Branch1][N][N][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][=C][Ring1][=N] |
CCN(CCNC(=O)c1ccccc1O)Cc1ccc(COC)cc1 | 1,492,915,942 | [C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] |
CN(CC1CC2(CC2)C1)C[C@H]1OCC[C@@H]1CN | 1,913,589,309 | [C][N][Branch1][=C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][N] |
Cc1cc(C(=O)N(CCN(C)C(=O)C(C)(C)C2CC2)C(C)C)on1 | 1,413,384,671 | [C][C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][O][N][=Ring2][Ring1][#Branch1] |
N[C@@H](CN1C[C@H]2C[C@H]1[C@@H]1C[C@H]21)c1ccc(F)c(Br)c1 | 2,329,270,466 | [N][C@@H1][Branch1][S][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2] |
N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(C2CC2)[nH]1 | 2,076,853,019 | [N][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][Ring1][Branch2] |
CC(C)[C@H](CCO)Nc1c2c(nn1C)CCC2 | 2,214,037,368 | [C][C][Branch1][C][C][C@H1][Branch1][Ring2][C][C][O][N][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Branch2] |
CC(=O)N(c1nc(COC(=O)[C@H]2CCOc3ccccc32)cs1)c1ccc(C)cc1C | 728,354,821 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
CCN(Cc1ccc(OC)cc1OC)c1nnc([C@H]2CCOC2)n1C[C@](C)(O)C(C)C | 1,766,717,565 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C] |
CN([C@H]1C[C@@H]2CNC[C@@H]2C1)[C@@H]1CCSC1 | 1,958,291,938 | [C][N][Branch1][=N][C@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C@@H1][C][C][S][C][Ring1][Branch1] |
NN[C@H](c1nccn2cncc12)[C@H]1CC[C@@H]2C[C@H]12 | 2,312,977,925 | [N][N][C@H1][Branch1][=C][C][=N][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
CC#CCN[C@@H]1C[C@H](NC(=O)c2cnc(O)n(C)c2=O)C12CCC2 | 1,203,248,363 | [C][C][#C][C][N][C@@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Ring1][S][C][C][C][Ring1][Ring2] |
C[C@@H](Sc1ccccn1)C(=O)NC1CCN(S(=O)(=O)NCC(F)(F)F)CC1 | 438,595,074 | [C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#C] |
C[C@H]1COCC[C@H]1NC(=O)c1ccc(Cl)[nH]1 | 1,520,095,020 | [C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][NH1][Ring1][=Branch1] |
Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)[C@H](C)NS(C)(=O)=O)cc1 | 758,490,244 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=C] |
CCN1CCC(CCNC(=O)C(=O)N2CCC[C@@H]2c2cccc(Br)c2)CC1 | 558,112,512 | [C][C][N][C][C][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch2] |
O=C(O)[C@@H]1CCCN1CCC[C@H]1CCCN1 | 1,984,488,337 | [O][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1] |
CCc1cc(N2C[C@H](CC)[C@@H](CO)C2)nc(C)n1 | 2,084,897,108 | [C][C][C][=C][C][Branch1][S][N][C][C@H1][Branch1][Ring1][C][C][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][=N][C][Branch1][C][C][=N][Ring1][S] |
CCOCCNC[C@@H]1CCN(C(=O)c2ccc(C)c(Cl)c2F)C1 | 1,690,727,642 | [C][C][O][C][C][N][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][S] |
CC#CCCCC(=O)NCCCN[C@H](C)C(=O)NCCCC | 1,164,268,154 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C] |
CCn1cc(C(=O)NC[C@H](CO)NC(=O)[C@H]2CC2(F)F)cn1 | 1,383,889,142 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=N][Ring2][Ring1][Ring2] |
COC[C@@H]1CC[C@@H]([C@@H]2COCCN2C(=O)c2ccc(NC(=O)OC(C)(C)C)c(C)c2)O1 | 1,611,087,964 | [C][O][C][C@@H1][C][C][C@@H1][Branch2][Ring2][Branch2][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C][O][Ring2][Ring1][N] |
CCOCCCNC(=O)C1CCN(C(=O)C(=O)N[C@H](C)c2cc(F)ccc2OC)CC1 | 559,941,323 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][=Branch1] |
Cc1ccc(OCCCC(=O)OC[C@@H](C)CS(C)(=O)=O)c(C)c1 | 767,463,796 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] |
CO[C@H](C)CC(=O)NCC1=CCN(C(=O)C2(C(N)=O)CC2)CC1 | 1,512,063,124 | [C][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][C][Ring1][=C] |
CC(C)Cc1cc(NC(=O)C(=O)Nc2ccc(OCCN3CCN(C)CC3)cc2)n[nH]1 | 426,270,450 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][=N][NH1][Ring2][Ring1][O] |
CC(C)(C)OC(=O)N1C[C@@H](COc2nc(Cl)ns2)[C@@H](F)C1 | 1,886,299,398 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][C][O][C][=N][C][Branch1][C][Cl][=N][S][Ring1][=Branch1][C@@H1][Branch1][C][F][C][Ring1][=C] |
O=C(NC[C@H]1CCN1C(=O)CCC(F)(F)F)c1occc1Cl | 1,453,257,107 | [O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][O][C][=C][C][=Ring1][Branch1][Cl] |
CC(C)c1nc([C@@H]2CCCCCN2C(=O)CS[C@H](C)c2nc3ccccc3[nH]2)no1 | 501,830,038 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][P][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][O][Ring2][Ring1][O] |
CC[C@@H](C(=O)NC1C[C@H]2[C@H](C1)C2(F)F)N(C)C | 1,119,591,286 | [C][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][N][Branch1][C][C][C] |
Cc1nc(CN2CC[C@@H]3CCNC[C@@H]3C2)co1 | 1,944,069,204 | [C][C][=N][C][Branch1][S][C][N][C][C][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][O][Ring1][S] |
CCN[C@H](C)c1cc(OC2COC2)ccn1 | 1,939,406,812 | [C][C][N][C@H1][Branch1][C][C][C][=C][C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][=C][C][=N][Ring1][O] |
COc1cc2[nH]cc(C(=O)NCCc3cccc(Br)c3F)c(=O)c2cc1OC | 1,866,456,722 | [C][O][C][=C][C][NH1][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C] |
CCOc1cc(CNCc2c(C)nn(Cc3ccc(C)cc3)c2Cl)ccc1OC(F)F | 916,835,733 | [C][C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][=C][Cl][=C][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][F][F] |
C[C@@H]1CCOCC[C@@H]1N1CCCC12CNC2 | 1,978,961,455 | [C][C@@H1][C][C][O][C][C][C@@H1][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][N][C][Ring1][Ring2] |
O=C(N1CC[C@@H](O)[C@H]1C1CC1)[C@@]12CCC[C@@H]1CC2 | 2,313,306,637 | [O][=C][Branch1][S][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C@@][C][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][#Branch1] |
Cc1c(NC(=O)[C@@H]2C[C@@H]2[C@H]2C[C@H]2C)cccc1S(=O)(=O)NC1CC1 | 868,434,128 | [C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
CC[C@H](COC)N[C@@H](C)[C@@H](C)COC | 379,566,282 | [C][C][C@H1][Branch1][Ring2][C][O][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][O][C] |
CC1(C(=O)N[C@H]2C[C@H]3C[C@H]2C[C@H]3F)CC(N)C1 | 1,996,013,561 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][F][C][C][Branch1][C][N][C][Ring1][S] |
C[C@@H]1CN(C(=O)c2cccc(N)c2Br)CC(C)(C)O1 | 134,102,195 | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Br][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] |
CCOC(=O)C1=C(COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)NC(=O)N[C@@H]1c1ccco1 | 748,606,248 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C@@H1][C][S][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Ring2][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] |
O[C@@H]1CCN(c2ccc3nccn3n2)C12CCC2 | 2,046,116,500 | [O][C@@H1][C][C][N][Branch1][=C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][Ring1][=C][C][C][C][Ring1][Ring2] |
CC1(C)CC[C@H]1C(=O)NCC1(NC(=O)c2cc3c([nH]2)CCCC3)CC1 | 1,410,787,562 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
CCn1ccnc1N[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]21 | 1,957,657,141 | [C][C][N][C][=C][N][=C][Ring1][Branch1][N][C@@H1][C@H1][C][C@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
CN1[C@H]2CC[C@H]1CC(N[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)C2 | 1,959,012,782 | [C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(C(=O)Nc2ccc(COC(C)(C)C)cc2)C1 | 758,627,754 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][C][Ring2][Ring1][Branch1] |
CC(C)(CNC[C@H]1C[C@@H](O)CCN1)C1CCC1 | 2,008,262,885 | [C][C][Branch1][C][C][Branch1][#C][C][N][C][C@H1][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring2] |
CN(C)[C@H]1CCN(S(=O)(=O)c2ccccc2-c2ccccc2)C1 | 170,873,659 | [C][N][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
Cc1ccc(C)c(CNC[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C2CC2)c1 | 1,445,986,715 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][N][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2] |
CC(C)[C@H](CCN(C)C(=O)CC(F)(F)F)NC(=O)C1CC=CC1 | 1,678,441,957 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] |
Cc1cccc(CNC(=O)[C@@H](C)[C@@H]2CCCO2)n1 | 906,333,329 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][P] |
OC1(C2(O)CC(N[C@H]3CCCC[C@H]3OCc3ccccc3)C2)CCC1 | 2,061,815,439 | [O][C][Branch2][Ring1][P][C][Branch1][C][O][C][C][Branch2][Ring1][Ring2][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][Branch2] |
CCCCCC[C@@H](O)C(=O)c1nc(Br)nn1CCC | 2,353,759,078 | [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][C][C] |
COc1cccnc1N1C[C@@H]2C[C@H](C[C@@H]2N)C1 | 1,999,843,276 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][Ring1][=Branch2] |
Cc1noc(CN(C)CCN(C(=O)[C@H]2C[C@]2(C)C(C)C)C(C)C)n1 | 1,423,571,322 | [C][C][=N][O][C][Branch2][Ring2][C][C][N][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] |
COC(=O)CCCOc1ccc(CNC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)cc1 | 1,628,093,540 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCCNC1CCN(CCNC(=O)c2cccc3c2CCCC3)CC1 | 1,440,161,795 | [C][C][C][N][C][C][C][N][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CCn1ncc(C)c1NC(=O)NNC(=O)c1ncccn1 | 825,138,070 | [C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
CC(C)N(C)C[C@H](C)NCCCCN(C)C | 690,685,699 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][C][C][N][Branch1][C][C][C] |
CC[C@@H](NC(=O)C1CCN(C(=O)c2ccc(Cl)s2)CC1)c1ccc(Cl)s1 | 510,762,627 | [C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
CCCc1cc(CN[C@H]2CC[C@H]2C(=O)O)on1 | 1,947,266,743 | [C][C][C][C][C][=C][Branch1][=C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][O][N][=Ring1][=C] |
C[C@H](Cc1ccccc1)NC[C@@H]1COCCN1C(=O)OC(C)(C)C | 310,078,484 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@@H]1C[C@H](O)[C@H](N2C[C@H](C)[C@@H]2C)C1 | 706,938,254 | [C][O][C][C@@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][O][N][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch1][C][C][Ring1][N] |
Cc1nc(CCN2CC[C@H](CNC(=O)C3(C)CC=CC3)C2)cs1 | 1,567,411,078 | [C][C][=N][C][Branch2][Ring1][N][C][C][N][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch1] |
Cc1cccc(Cl)c1CNCC[C@@H](C)NC(=O)C1=CCOCC1 | 1,268,356,574 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1] |
CNS(=O)(=O)c1cccc(NC(=O)C(=O)N2CCC(CO)(c3ccccc3)CC2)c1C | 560,261,160 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch2][C] |
CCC/C=C\CCN1CC[C@H](N(C)C(=O)c2ccc(C(N)=O)s2)C1 | 1,269,279,681 | [C][C][C][/C][=C][\C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][C][Ring1][P] |
CC(C)c1cnn(C)c1[C@@](C)(O)[C@@H]1CCCO1 | 1,919,484,352 | [C][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C][O][Ring1][Branch1] |
CO[C@H](C)C[C@H](O)c1cnc2cccnn12 | 1,981,283,727 | [C][O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] |
CC(C)=CCCCOC(=O)[C@@H]1[C@H]2CNC[C@H]21 | 2,243,879,399 | [C][C][Branch1][C][C][=C][C][C][C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H]1CCC[C@@](CN)(Oc2nn(C)cc2N)C1 | 2,021,637,894 | [C][C@H1][C][C][C][C@@][Branch1][Ring1][C][N][Branch1][=N][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][Ring1][S] |
CSCC(=O)c1nn(C)cc1Cl | 1,930,867,089 | [C][S][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Cl] |
CC/C=C(\C)C(=O)N1CC[C@@H](NC(=O)c2cc(C)n(C(C)(C)C)n2)C1 | 1,758,236,432 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][Ring2][Ring1][C] |
COC(=O)c1ccc(N2CCN(C(=O)[C@@]3(C(=O)OC(C)(C)C)CC3(C)C)[C@@H](C)C2)cc1 | 1,125,701,297 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
CCCCCCC(=O)N[C@@H](C)CNC(=O)c1cc(Cl)cn1C | 1,354,549,184 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C] |
NC[C@H]1C[C@@H](CNC2CCCCC2)CO1 | 713,848,067 | [N][C][C@H1][C][C@@H1][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][=N] |
Cc1ncsc1CN(C)[C@](C)(CN)C(F)F | 1,984,224,417 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Branch1][C][F][F] |
CC1(C)NCC[C@H]1[C@H](O)c1ccncc1F | 1,976,576,775 | [C][C][Branch1][C][C][N][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] |
CN(C/C=C\CN)[C@@H]1CCCSC1 | 689,513,479 | [C][N][Branch1][=Branch1][C][/C][=C][\C][N][C@@H1][C][C][C][S][C][Ring1][=Branch1] |
CCN(CCCn1cccn1)C[C@@H]1CCOC1 | 1,995,782,178 | [C][C][N][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCCNC(=O)c1cccc(CNC(=O)N[C@@H](C)c2nc(C)c(C(=O)OCC)s2)c1 | 464,959,470 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][Ring1][O][=C][Ring2][Ring1][Branch2] |
CC[C@H](C)n1c(-c2ccccc2)nn(CN2CCSC[C@H]2c2nccs2)c1=S | 769,797,262 | [C][C][C@H1][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][P][C][N][C][C][S][C][C@H1][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][#Branch1][=S] |
Cn1ccc(CCNC[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)n1 | 2,017,941,070 | [C][N][C][=C][C][Branch2][Ring1][P][C][C][N][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)N[C@@H]1C[C@H](C[C@H](O)c2ccncn2)C12CCC2 | 2,006,452,857 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][=C][C][C@H1][Branch1][C][O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][=N][C][C][C][Ring1][Ring2] |
O=C(NC/C=C\CNC[C@H]1CCCOC1)c1cscc1Cl | 1,668,873,126 | [O][=C][Branch1][S][N][C][/C][=C][\C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][C][=C][S][C][=C][Ring1][Branch1][Cl] |
CC1(C)[C@@H](N)C[C@@H]1C(=O)NCC1C2(CC2)C12CC2 | 1,967,266,082 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch1][C][C][Ring1][Ring1] |
Cc1cnc(CCNC(=O)C(=O)N[C@H]2CCN(c3ccccc3C(F)(F)F)C2=O)nc1 | 570,503,479 | [C][C][=C][N][=C][Branch2][Ring2][#Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][=O][N][=C][Ring2][Ring1][=C] |
CCOCCC(=O)N[C@@H]1CCCN(CCc2ccc(OC)cc2)CC1 | 1,724,836,668 | [C][C][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P] |
C#CCn1ccc(CN(CCOC)CN2C(=O)C(=O)c3ccc(Br)cc32)n1 | 788,370,291 | [C][#C][C][N][C][=C][C][Branch2][Ring1][S][C][N][Branch1][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][N][=N][Ring2][Ring1][Branch2] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc[n+]([O-])c1)C2)c1cc2cccn2cn1 | 1,778,719,873 | [O][=C][Branch2][Ring2][Ring1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2] |
CN(C(=O)CC1(C)CC1)[C@H]1CCN(Cc2cc(CO)ccc2F)C1 | 1,373,681,203 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][C][C][N][Branch1][#C][C][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][F][C][Ring1][#C] |
CC[C@@H](CNC(=O)C1(CF)CCC1)NC(=O)c1occc1Cl | 1,430,717,325 | [C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl] |
C[C@H]1C[C@@H](NC(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1 | 582,745,116 | [C][C@H1][C][C@@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |