smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COc1ccc(C)cc1[C@H](C)OC(=O)[C@]12C[C@H]3C[C@@H](C(=O)N1)[C@H]2C3 | 844,491,012 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@][C][C@H1][C][C@@H1][Branch1][Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C@H1][Ring1][=Branch2][C][Ring1][Branch2] |
O=C(NC[C@H]1CCO[C@H]1c1ccccc1)c1cn(Cc2ccccc2)nc1-c1cccs1 | 564,789,383 | [O][=C][Branch2][Ring1][C][N][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] |
COCCOc1cc(NC(=O)C(=O)Nc2ccn(Cc3ccccn3)n2)ccc1OC | 783,296,068 | [C][O][C][C][O][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=Ring1][N][=C][C][=C][Ring2][Ring1][Branch2][O][C] |
Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1cc2cccc(C)c2nc1Cl | 813,397,597 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][Cl] |
Cc1cnc(CN2[C@@H](C)CCC[C@@H]2C(=O)O)o1 | 2,007,198,610 | [C][C][=C][N][=C][Branch2][Ring1][C][C][N][C@@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][O][Ring1][S] |
CCC(CC)(C(=O)O)N1CCOC[C@H]1C | 41,876,208 | [C][C][C][Branch1][Ring1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][O][C][C@H1][Ring1][=Branch1][C] |
CN[C@H](c1ncccn1)[C@@H](O)C1CC2(CCC2)C1 | 2,040,971,490 | [C][N][C@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
C[C@H]1CNC[C@@](O)(c2ccc3c(c2)CCOC3)C1 | 711,221,273 | [C][C@H1][C][N][C][C@@][Branch1][C][O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1][C][Ring1][P] |
C#CCCN1CC([C@H](C)NC(=O)c2coc(=O)c3ccccc23)C1 | 970,247,255 | [C][#C][C][C][N][C][C][Branch2][Ring1][O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
CCCCC1(C(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)Cc2cccs2)C3)CC1 | 1,433,659,786 | [C][C][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2] |
CC(C)(C)OC(=O)Nc1ccc2c(c1)OCCN(C(=O)CNC(=O)NC1CCCCC1)C2 | 1,643,354,665 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] |
CC[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H](CNCCc2ccccc2F)C1 | 1,506,889,765 | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C] |
CCN(Cc1cccc(NC(=O)N[C@@H]2CCO[C@@H](C(C)(C)C)C2)c1)C(=O)OC(C)(C)C | 763,966,492 | [C][C][N][Branch2][Ring2][=Branch1][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@H](C)C[C@H](N)[C@](O)(CCOC)COC | 1,979,239,462 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C@][Branch1][C][O][Branch1][Branch1][C][C][O][C][C][O][C] |
O=C(c1ccc([C@H]2CCCO2)cc1)N1CCC(n2nccn2)CC1 | 1,849,095,707 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][C][Ring1][O] |
O=C(O)CCOCCNC[C@H]1CC12CCCC2 | 2,017,883,660 | [O][=C][Branch1][C][O][C][C][O][C][C][N][C][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] |
COc1nc(C)ccc1C(=O)N1CC[C@@]2(CN(C(=O)c3ccn(C(C)C)n3)CCO2)C1 | 1,779,741,432 | [C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2] |
COC(=O)CN(C(=O)CSc1cccc(C(F)(F)F)c1)C1CC1 | 347,856,193 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
C=CCOc1ccc(C(=O)N2CCN(C(=O)CC)CC2)cc1 | 102,365,486 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] |
CN[C@H](C)C[C@@H](O)c1cc(C)nc(C)n1 | 1,974,828,409 | [C][N][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2] |
O[C@H](CCN[C@H]1CC[C@]12CCCO2)C1CC1 | 1,976,879,122 | [O][C@H1][Branch1][S][C][C][N][C@H1][C][C][C@][Ring1][Ring2][C][C][C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCS[C@H](C)c1noc(COC(=O)c2oc(CO)cc2C)n1 | 801,419,547 | [C][C][S][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][O][C][Branch1][Ring1][C][O][=C][C][=Ring1][#Branch1][C][=N][Ring1][P] |
O=C(c1ccncc1O)N1CCC=C(F)C1 | 384,304,714 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][C][C][C][=C][Branch1][C][F][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCC[C@](O)(CNC[C@H]2COC(C)(C)CN2Cc2ccccc2)C1 | 2,074,184,103 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][C][O][Branch2][Ring1][O][C][N][C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
C=C/C(C)=C\CC(=O)N[C@@H]1[C@H]2C[C@H]1N(c1nc(C)cc(C#N)n1)C2 | 1,109,732,467 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][=Branch2][C][Ring1][=C] |
C/C(=C\c1cccnc1)C(=O)NC[C@H]1CCN(C(=O)Cn2ccnn2)[C@@H]1c1cccnc1 | 1,813,394,574 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=N][Ring1][Branch1][C@@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COCCO[C@@H]1CCN(c2nnc(-c3ccc4ccccc4n3)n2CC(C)(C)COC)C1 | 1,712,596,373 | [C][O][C][C][O][C@@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][Ring2][Ring1][O] |
Cc1ccc(N2CCC[C@@H]2COC(=O)/C=C\c2ccc(C)o2)nn1 | 255,544,781 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][=N][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)c1ccccc1)C2 | 1,792,759,200 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CN(C(=O)C(=O)N1CC[C@@H]2CSC[C@@H]2C1)C1CCC(C)(C)CC1 | 867,493,924 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][S][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CO[C@@H]1CC[C@H](CN[C@H](C)CCCN)C1 | 1,962,372,338 | [C][O][C@@H1][C][C][C@H1][Branch1][O][C][N][C@H1][Branch1][C][C][C][C][C][N][C][Ring1][=N] |
CC[C@@H]1C[C@@H](N2CCC(COC)CC2)CCN1 | 307,791,106 | [C][C][C@@H1][C][C@@H1][Branch1][=C][N][C][C][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch2][C][C][N][Ring1][#C] |
CCOc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@@H]2CN(Cc4ccccc4)C[C@@H]32)cn1 | 849,125,645 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][Ring1][N][C][=N][Ring2][Ring1][O] |
Cc1nnc([C@H](O)CC[C@H](C)N)c(C)c1C | 1,982,849,680 | [C][C][=N][N][=C][Branch1][N][C@H1][Branch1][C][O][C][C][C@H1][Branch1][C][C][N][C][Branch1][C][C][=C][Ring1][=C][C] |
CN[C@H](C)[C@@H]1CCN(CCCC(F)F)C1 | 1,930,052,211 | [C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C][Ring1][O] |
CCc1cnc(O)c(C(=O)N[C@@H](C)C[C@H](C)NCC(=O)NCC#N)c1 | 1,135,816,644 | [C][C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][C][#N][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@@H]1C[C@@H]1CCN[C@@H](C(=O)N(C)C)C1 | 722,670,648 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][C][C][N][C@@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O] |
N[C@H]1C[C@@H]([C@H](O)CC2C[C@H]3[C@H](C2)C3(F)F)C1 | 1,978,604,289 | [N][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][O][C][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][Ring1][#C] |
CC[C@H](CNC(=O)C(F)F)NC(=O)C[C@@H]1C[C@H]1Cc1ccccc1 | 1,409,217,628 | [C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cnc([C@@H](O)C[C@H](CN)C(F)F)c(C)c1 | 2,009,742,067 | [C][C][=C][N][=C][Branch1][S][C@@H1][Branch1][C][O][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][S] |
CCN(CC)CCCn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CC[C@H]2C[C@H]1CO2 | 1,695,663,838 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][N][=C][Ring1][S][N][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1] |
C[C@@H]1[C@@H](NC[C@H]2CCCN2C(=O)OC(C)(C)C)CCN(C)[C@@H]1C | 1,990,133,881 | [C][C@@H1][C@@H1][Branch2][Ring1][#Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][C] |
Cc1ccoc1C(=O)N(CCCNC(=O)C1C=CC=CC=C1)C1CC1 | 1,524,002,098 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CCS(=O)(=O)N(C)CC(=O)N[C@H]1C[C@@H]2C[C@]2(C(=O)OC)C1 | 1,413,428,005 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@][Ring1][Ring1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] |
CC[S@](=O)(=NCC[S@](C)=O)C(C)C | 1,954,904,763 | [C][C][S@][=Branch1][C][=O][=Branch1][=Branch2][=N][C][C][S@][Branch1][C][C][=O][C][Branch1][C][C][C] |
CC(C)[C@@H](N[C@H](C)CC(C)(C)O)C(=N)NO | 1,937,238,616 | [C][C][Branch1][C][C][C@@H1][Branch1][#C][N][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=N][N][O] |
CO[C@@H]1C[C@H]1C[C@@]1(O)CCC2(CCC2)NC1 | 1,896,305,408 | [C][O][C@@H1][C][C@H1][Ring1][Ring1][C][C@@][Branch1][C][O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][N][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CCC[C@H](OC[C@H](O)c2ccsn2)C1 | 1,932,653,112 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][O][C][C@H1][Branch1][C][O][C][C][=C][S][N][=Ring1][Branch1][C][Ring1][#C] |
CC[C@@H]1CN(C[C@@H]2[C@@H]3CCO[C@H]32)[C@@H](C)CN1 | 1,983,225,849 | [C][C][C@@H1][C][N][Branch1][N][C][C@@H1][C@@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][Ring1][=C] |
CCOC1([C@H](O)[C@@H](C[C@H]2CC2(F)F)NC)CC1 | 1,946,208,914 | [C][C][O][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][C][C][C][Ring1][=C] |
CC(C)[C@H]1CN(c2nnc(CCOc3ccccc3)n2C[C@H]2CC(F)(F)CO2)CCO1 | 1,509,094,874 | [C][C][Branch1][C][C][C@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][O][Ring1][#Branch1][C][C][O][Ring2][Ring1][N] |
C=C/C(C)=C\CC(=O)N[C@H](C)CNC(=O)c1ccc(COC)cc1 | 1,298,679,142 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] |
CCCN[C@@H]1[C@@H](C)CN([S@@](C)=O)C[C@H]1C | 721,959,915 | [C][C][C][N][C@@H1][C@@H1][Branch1][C][C][C][N][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][C@H1][Ring1][#Branch2][C] |
CN(C(=O)C[C@@H]1CCNC1=O)[C@@H]1CCN(C(=O)c2c[nH]c(C#N)c2)C1 | 937,198,188 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Ring1][=C] |
C[C@H]1CCC[C@@H](CN(C)c2ncc(Br)cc2CN)O1 | 2,226,921,005 | [C][C@H1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][O][Ring2][Ring1][C] |
NCC[C@H](C[C@H]1C[C@H]1CF)OCCC(=O)O | 2,245,684,234 | [N][C][C][C@H1][Branch1][=Branch2][C][C@H1][C][C@H1][Ring1][Ring1][C][F][O][C][C][C][=Branch1][C][=O][O] |
Cn1cc([C@@H](N)Cc2ccncc2Cl)nn1 | 304,376,128 | [C][N][C][=C][Branch1][#C][C@@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][=N][Ring1][#C] |
Cc1nnc(CN(C)[C@@H](C)CNC(=O)C(C)(C)C(C)C)n1C1CC1 | 1,424,959,010 | [C][C][=N][N][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CC(C)C[C@@H](CNC(=O)C1CC2(CC2)C1)NC(=O)C1(CF)CCC1 | 1,431,125,423 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1] |
CCn1nc(C)c(Cl)c1CSc1nnc(CN)n1C(C)C | 89,279,327 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][Ring1][C][N][N][Ring1][#Branch1][C][Branch1][C][C][C] |
CC[C@H](N)C(=O)N1CCC(CCF)CC1 | 638,861,789 | [C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch2] |
COCCNCCCc1cn2ccsc2n1 | 149,374,978 | [C][O][C][C][N][C][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] |
Cc1ncc(CC(=O)N2CC[C@H](NCc3ccccc3C#N)C2)o1 | 1,018,961,644 | [C][C][=N][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][#C][O][Ring2][Ring1][#Branch1] |
CO[C@H](C(=O)CC[C@H]1CCO1)[C@H]1CCCO1 | 2,246,196,341 | [C][O][C@H1][Branch1][=N][C][=Branch1][C][=O][C][C][C@H1][C][C][O][Ring1][Ring2][C@H1][C][C][C][O][Ring1][Branch1] |
CC[C@@]1(C(=O)N[C@@H]2[C@@H](C)C2(F)F)CCCNC1 | 2,296,752,575 | [C][C][C@@][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C@@H1][Branch1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][C][N][C][Ring1][#C] |
CN1CC[C@H]([S@@](=O)c2cccc(F)c2)C1=O | 87,114,696 | [C][N][C][C][C@H1][Branch1][S][S@@][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C][=O] |
CC[C@H](C)N(CCO)c1ccc(CO)cc1 | 309,334,723 | [C][C][C@H1][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
C[C@H](OC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1)c1ccc(S(C)(=O)=O)cc1 | 783,589,950 | [C][C@H1][Branch2][Ring1][#C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
Cc1ccc([C@H](N)c2ccc3nccn3n2)nc1 | 2,046,118,467 | [C][C][=C][C][=C][Branch2][Ring1][C][C@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][N][=C][Ring1][P] |
CCC(=O)Cn1ccnc(C(C)(C)C)c1=O | 1,991,160,687 | [C][C][C][=Branch1][C][=O][C][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] |
CN[C@@H](C)C(=O)N1CCC(C(C)(F)F)CC1 | 1,939,343,997 | [C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] |
CN(C)[C@H]1CCCCN([C@@H]2CC[C@@H](N)C2)C1 | 1,991,914,446 | [C][N][Branch1][C][C][C@H1][C][C][C][C][N][Branch1][O][C@@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][Ring1][=N] |
CC1CCC(NC(=O)CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)CC1 | 551,621,162 | [C][C][C][C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=C] |
CCN[C@H](c1c(Br)c(C)nn1C)[C@@H]1C[C@H]2C[C@@H]2CO1 | 1,877,189,892 | [C][C][N][C@H1][Branch1][#C][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C@@H1][C][C@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
C[C@H](NC(=O)c1ccncc1N)[C@H]1CC1(C)C | 397,688,005 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
C=CCOCCNCCCNC(=O)c1cc(CC)nnc1C | 1,163,247,615 | [C][=C][C][O][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=N][N][=C][Ring1][Branch2][C] |
C[C@@H](NC(=O)N1CC[C@H](N)C12CCC2)C1CC1 | 2,301,652,465 | [C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
c1ccc2c(c1)C[C@H](CN[C@@H]1C[C@@H]3CN[C@H]1C3)O2 | 2,308,469,206 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][=C][C][N][C@@H1][C][C@@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1][O][Ring1][#C] |
O=C(CCC(=O)c1ccc(F)cc1F)NCc1cccc(Cl)c1O | 1,457,036,343 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O] |
CC[C@H](CNC(=O)CCNC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C | 1,558,444,600 | [C][C][C@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C1CCC[C@H](C(=O)N2CCC[C@H]2CNCCC2CCCCCC2)N1 | 1,499,903,967 | [O][=C][C][C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][Ring2][Ring1][Branch2] |
Cc1ccc(C(=O)N(C)CCNCc2cc(C3CC3)no2)cc1F | 1,731,930,115 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][F] |
CC[C@H](CCN)N(C)C[C@@H]1OCC[C@H]1F | 1,975,259,917 | [C][C][C@H1][Branch1][Ring2][C][C][N][N][Branch1][C][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][F] |
COc1cccc([C@@H](C)C(=O)N2CC(N(C)C(=O)CCC3CC3)C2)c1 | 1,432,384,261 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] |
COCCc1ccccc1NC(=O)N1CCC2(CCNCC2)CC1 | 415,572,809 | [C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][O] |
Cn1cc(Cl)c(CNC2(CNC(=O)C3CCCCCC3)CC2)n1 | 1,367,988,861 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch2][C][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] |
CCN(CCO)CC1(CNC)CCC(F)CC1 | 1,944,830,776 | [C][C][N][Branch1][Ring2][C][C][O][C][C][Branch1][Ring2][C][N][C][C][C][C][Branch1][C][F][C][C][Ring1][#Branch2] |
COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)N2CCN(C(C)=O)CC2(C)C)c1 | 774,787,238 | [C][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] |
CCc1nc(NC[C@H](O)C(C)(C)C)cn1C | 2,210,845,525 | [C][C][C][=N][C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][N][Ring1][=N][C] |
Cn1cc(N2C[C@H](C(=O)NNC(=S)NCCc3cccs3)CCC2=O)cn1 | 1,587,705,611 | [C][N][C][=C][Branch2][Ring2][C][N][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][C][=N][Ring2][Ring1][#Branch2] |
CO[C@@H]1CC[C@H](C(=O)[C@@]2(C)C=CCCN2)C1 | 2,212,441,124 | [C][O][C@@H1][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][N][Ring1][#Branch1][C][Ring1][=C] |
C[C@H](O)CN1CCC2(CCC(O)CC2)CC1 | 334,644,791 | [C][C@H1][Branch1][C][O][C][N][C][C][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][N] |
CC(C)C(=O)N1CCN(c2nnc(-c3ccc(Cl)nc3)n2C[C@@H]2CCCSC2)CC1 | 1,723,057,511 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][Ring1][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
CCc1c(C(=O)NC[C@H](C)CNC(=O)[C@@H]2CCCC23CC3)ccn1C | 1,399,402,264 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][=C][N][Ring2][Ring1][=Branch1][C] |
CCOC[C@@H](N)[C@@H]1CSCCS1 | 86,984,059 | [C][C][O][C][C@@H1][Branch1][C][N][C@@H1][C][S][C][C][S][Ring1][=Branch1] |
CN[C@@H](c1ccncn1)[C@@H](O)c1cc(C)c(Br)s1 | 2,082,329,925 | [C][N][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][S][Ring1][#Branch1] |
Cc1c(C(=O)N[C@@H](C)CCCCNC(=O)C2CCCCC2)cnn1C | 1,489,115,262 | [C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][#Branch1][C] |
CC[C@@H](SC)C(=O)N1CCCC[C@@H]1CCNCC1CCOCC1 | 1,268,150,396 | [C][C][C@@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][C][C][C][O][C][C][Ring1][=Branch1] |
CCN(C1COC1)[C@@H](CN)c1csnc1C | 1,918,179,182 | [C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@@H1][Branch1][Ring1][C][N][C][=C][S][N][=C][Ring1][Branch1][C] |
CCCC(=O)N1CCC[C@@H](C)[C@H]1CCNCc1cn(C(C)C)nn1 | 1,316,676,071 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][N][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=N][Ring1][Branch2] |