smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nnc(C2CC2)n1CCC(N)=O | 488,302,431 | [C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Branch1][C][N][=O] |
CCN1C[C@H](NCc2ccc3c(c2)CCCO3)CC1=O | 922,157,679 | [C][C][N][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][C][Ring1][P][=O] |
C#CC[C@H](COC)NC(=O)NCCc1c(OC)ccc2ccccc12 | 923,488,278 | [C][#C][C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] |
CN(CCCN(C)c1nc(Cl)c(-c2nn[nH]n2)s1)C(=O)c1ccco1 | 1,579,120,981 | [C][N][Branch2][Ring1][O][C][C][C][N][Branch1][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][S][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
COc1ccc(CN(C)C(=O)[C@@H](C(C)C)N2Cc3ccccc3C2=O)cc1O | 824,733,192 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=Branch2][O] |
C=CCNC1CC(CNC(=O)c2cc(C)[nH]n2)C1 | 1,090,944,433 | [C][=C][C][N][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][Ring1][=C] |
C[C@H](CN(Cc1ccccc1)S(=O)(=O)CC[C@@H]1CC1(Cl)Cl)C(=O)O | 1,592,610,022 | [C][C@H1][Branch2][Ring1][S][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=Branch1][C][=O][O] |
Cc1cccc(N2CCN(S(=O)(=O)CC(=O)N3CC[C@H]3C(C)(C)C)CC2)c1 | 1,463,441,135 | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] |
C#C[C@H](C)N(C)c1nnc(C(=O)NCc2ccc(Cl)cc2)n1CCCn1cccn1 | 1,705,475,638 | [C][#C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][C][N][C][=C][C][=N][Ring1][Branch1] |
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCO[C@@H]2C[C@H](N(C)C)CC[C@@H]21 | 438,294,116 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C@@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch2][Ring1][=N] |
CC[C@H](NC(=O)C(=O)N1CCC(Cn2cncn2)CC1)c1cccc(Cl)c1 | 284,813,361 | [C][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C=C[C@H](C)[C@@H](C)C(=O)NC[C@H]1C[C@H](NC(=O)/C=C/c2ccco2)C1 | 1,487,395,693 | [C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C] |
NC(=O)COc1ccc(NC(=O)C(=O)NCCS(=O)(=O)Cc2ccccc2)cc1 | 918,443,977 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
COc1cc(F)c(F)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 | 810,812,804 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] |
CCN1CCC[C@](N)(C#C[C@@H]2CC2(C)C)CC1 | 2,301,429,660 | [C][C][N][C][C][C][C@][Branch1][C][N][Branch1][N][C][#C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][C][Ring1][#C] |
O=C(CCCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1C(=O)O | 1,594,680,017 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C1CCS(=O)(=O)CC1 | 1,318,484,567 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
CCOC(=O)c1cc(NS(=O)(=O)c2cc(C)c(F)c(C(=O)O)c2)cn1C | 763,286,149 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][=C][N][Ring2][Ring1][Ring2][C] |
CC(C)(C)[C@@](C)(CS)CN1CCC(O)CC1 | 1,904,961,824 | [C][C][Branch1][C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][S][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
COC(=O)[C@H](c1cccc(Br)c1)N(C)Cc1noc(C2CCC2)n1 | 599,350,864 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2] |
C[C@H]1C[C@@H]1C(=O)N[C@H]1CC12CCN(CC#N)CC2 | 1,016,774,988 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2] |
CCO[C@H]1C[C@H](NC(=O)c2cc(Br)cn3ccnc23)C12CCC2 | 1,126,229,866 | [C][C][O][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][C][Ring1][P][C][C][C][Ring1][Ring2] |
CCc1nn(Cc2cccc(F)c2)c2c1[C@H](c1ccc(O)c(O)c1)C(C(=O)NCCc1ccc(F)cc1)=C(N)O2 | 1,864,018,229 | [C][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][=N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][N][O][Ring2][Ring1][O] |
COc1ccc(CN(C)C(=O)C(=O)N[C@H](C)c2cc(C)sc2C)cc1OC | 671,014,852 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch1][O][C] |
CCn1cc([C@H]2OCC[C@@H]2NC(=O)N[C@@H]2CCC[C@H]2Cc2ccccc2)cn1 | 548,672,456 | [C][C][N][C][=C][Branch2][Ring1][=C][C@H1][O][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch2] |
Cc1cc[nH]c1C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1 | 1,833,543,316 | [C][C][C][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
Cn1cc(CN[C@H]2C[C@@H](CNC(=O)OC(C)(C)C)C2(C)C)cc1C#N | 2,064,482,350 | [C][N][C][=C][Branch2][Ring1][=C][C][N][C@H1][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1][C][#N] |
CC(=O)N1CCCN(c2nnc(CCCc3nccs3)n2CC2CC2)CC1 | 1,527,121,491 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][O][C][C][C][C][=N][C][=C][S][Ring1][Branch1][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] |
CCN[C@@](C#N)(COCCF)C1CCCC1 | 1,995,485,051 | [C][C][N][C@@][Branch1][Ring1][C][#N][Branch1][=Branch1][C][O][C][C][F][C][C][C][C][C][Ring1][Branch1] |
C[C@@H](OC(=O)C1(c2ccccc2)CC(=O)C1)C(=O)N1CC(=O)Nc2ccccc21 | 811,270,424 | [C][C@@H1][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
O=C(NC[C@@H]1CCN(C(=O)[C@@H](Br)Cc2ccccc2)[C@H]1c1cccnc1)c1ccco1 | 1,805,380,313 | [O][=C][Branch2][Ring2][=Branch1][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][Br][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] |
CC[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]32)CCN1C(=O)Cc1ncccc1F | 985,263,380 | [C][C][C@@H1][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C][C][N][Ring1][S][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
CC[C@H](C)C[C@H](C)NC(=O)N1CCN([C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1 | 806,873,724 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][C] |
COC(=O)[C@@]1(F)CCN(c2nnc(CC(C)(C)C)n2CCc2ccccc2)C1 | 802,327,458 | [C][O][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CCCCCCN(O)C(=O)c1c(Br)nc2n1CCOC2 | 904,207,364 | [C][C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] |
CO[C@H](C)c1nc(CN2CCCN(C(=O)c3c[nH]c(C(=O)O)c3)CC2)cs1 | 1,599,043,859 | [C][O][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][S][C][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][Branch2][C][C][Ring1][P][=C][S][Ring2][Ring1][#Branch1] |
COCCOc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(F)F)ccn1 | 561,415,939 | [C][O][C][C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][F][F][=C][C][=N][Ring2][Ring1][#Branch1] |
C[C@@H](CC#N)C(=O)O[C@H]1CCN(c2ccccc2C(F)(F)F)C1=O | 1,649,877,744 | [C][C@@H1][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][O][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] |
COc1ccccc1Cc1nnc(N2CCNC(=O)CC2)n1CCCCN1CCOCC1 | 1,768,932,419 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=N][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][N][Ring1][=N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
C[Si](C)(C)OCC(=O)Nc1ccc(C2(NC(=O)C[C@H]3COc4ccccc4O3)CCC2)cc1 | 1,789,647,118 | [C][Si][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
COc1ccccc1N1CC[C@H](CNC(=O)NCc2cccc(N(C)C)n2)C1 | 179,205,885 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring2] |
CC(C)(C)OCC(=O)N1CCCC[C@@H]1c1cc(NC(=O)Cn2cccn2)n[nH]1 | 1,817,626,751 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][=N][NH1][Ring1][=C] |
O=C(N[C@@H]1CCCC[C@H]1N1CCOCC1)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 | 582,624,771 | [O][=C][Branch2][Ring1][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O] |
CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1C)C(=O)OC(C)(C)C | 592,262,082 | [C][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nn2cc(CC(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C3=COCC3)C4)nc2s1 | 1,793,666,271 | [C][C][=N][N][C][=C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][C][Ring1][Branch1][C][Ring1][#C][N][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] |
CC(C)[C@H](CN1C(=O)N[C@](C)(c2ccc(S(C)(=O)=O)cc2)C1=O)N1CCN(C)CC1 | 804,144,448 | [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring1][P][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
COC(=O)C[C@H]1CN(c2nc(N3CCO[C@H](CC(=O)OC)C3)ncc2C)CCO1 | 444,070,196 | [C][O][C][=Branch1][C][=O][C][C@H1][C][N][Branch2][Ring1][=C][C][=N][C][Branch2][Ring1][C][N][C][C][O][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][O][=N][C][=C][Ring1][P][C][C][C][O][Ring2][Ring1][Branch2] |
COC(=O)c1ccc(OCc2nnc(-c3cccc(-c4nn[nH]n4)c3)o2)cc1 | 736,950,063 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][O][Ring1][S][C][=C][Ring2][Ring1][Branch2] |
COc1ccccc1NC(=O)c1ccc(NC(=O)NCCOc2cccc(C(F)(F)F)c2)cc1 | 506,213,111 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] |
Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(C2CCCC2)C1 | 474,092,359 | [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2] |
CC(C)(C)OC(=O)N(CCNC(=O)NCc1ccc(CCO)cc1)C1CC1 | 1,335,442,609 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CCc1ccc(N2C[C@@H](C(=O)N3CCO[C@H](c4cccc(F)c4)C3)CC2=O)cc1 | 727,394,244 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] |
CCn1cnnc1-c1ccccc1NC(=O)N[C@H](CCO)c1ccc(OC)cc1 | 137,233,414 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCN(CC)C[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2 | 1,800,218,485 | [C][C][N][Branch1][Ring1][C][C][C][C@H1][Branch1][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][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring2][Ring1][C] |
Cc1cnc(OC2CCN(C(=O)C(=O)N3[C@H](C)C[C@@H]4CCCC[C@H]43)CC2)nc1 | 656,071,411 | [C][C][=C][N][=C][Branch2][Ring2][=Branch1][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][O] |
CC1CCN(C(=O)CN2CCCN(C(=O)Cc3cccc(F)c3)CC2)CC1 | 178,033,540 | [C][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2] |
CC(C)[C@H]1C[C@@H](C(=O)NNc2cccc([N+](=O)[O-])c2)CCO1 | 935,016,343 | [C][C][Branch1][C][C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring1] |
CN(c1nnc(Cc2ccc(F)cc2)n1Cc1nccs1)[C@H]1CCSC1 | 1,298,176,042 | [C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C][=N][C][=C][S][Ring1][Branch1][C@H1][C][C][S][C][Ring1][Branch1] |
N#CCCNc1ccc(C#N)c([N+](=O)[O-])c1 | 310,004,433 | [N][#C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O] |
O=C(CCN1C(=O)CCNC1=S)NCc1cc(F)c(C(F)(F)F)cc1F | 848,078,367 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Ring1][#Branch1][=S][N][C][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][F] |
CCCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(O[C@H](C)C(=O)O)c(F)c1 | 1,595,870,160 | [C][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring1][=N] |
C[C@@H]1CN(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)C[C@H](c2ccsc2)O1 | 268,389,684 | [C][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2][C][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring2][Ring1][#Branch2] |
Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)[C@H](O)CCNC(=O)OC(C)(C)C | 2,256,670,346 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2cccc(N(C)C(C)C)c2)c1 | 68,164,302 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] |
CC[C@@H](C)c1nnc(N2CC[C@@H](N3CCCC3=O)C2)n1CC(C)(C)SC | 1,743,661,434 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][O][N][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][S][C] |
COc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)Nc1ccccc1Cl | 409,156,889 | [C][O][C][=C][C][Branch2][Ring1][=N][/C][=N][/N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][C][Br][=C][Ring2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CCN(CC)C(=O)c1ccc(CNC(=O)[C@@H](C)Oc2cccc(C(C)=O)c2)cc1 | 68,733,102 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] |
CC[C@H]1CO[C@H](CC)CN1C(=O)C(=O)N1CCC[C@@]2(C1)OCc1ccccc12 | 652,513,181 | [C][C][C@H1][C][O][C@H1][Branch1][Ring1][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1ccc(CNC(=O)c2cccc(CNC(=O)[C@H]3CCCC[C@@]3(C)N)c2)cc1 | 263,297,909 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] |