smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CN(C(=O)C(=O)NC[C@@H]1CC=CCC1)[C@@H]1CCN(c2ccccc2Cl)C1=O | 477,511,370 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O] |
CC#CCCCC(=O)NC1CCN(C(=O)c2ccoc2Cl)CC1 | 1,523,207,311 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Cl][C][C][Ring1][=C] |
Cc1cc(-c2nn[nH]n2)nc(NCCC[C@@H](C)NC(=O)[C@H]2CCCC2(C)C)n1 | 1,605,577,017 | [C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][=N][Ring2][Ring1][O] |
Cc1ccc(-c2cc(C(=O)N3CC[C@@H](CNC(=O)C4(F)CCCCC4)[C@@H]3c3cccnc3)c[nH]2)cc1 | 1,809,566,724 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][NH1][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1] |
C#CC[C@@H](C(=O)N(C)CCC(F)F)C1CC1 | 1,991,298,206 | [C][#C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
O=C(N1CCOCC1)N1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1 | 1,317,906,227 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring1] |
CC(=O)N[C@@](C)(C(=O)N1[C@H]2CC[C@H]1CC(C)C2)c1ccc(S(C)(=O)=O)cc1 | 620,429,728 | [C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
Cc1cc(Cl)cc(C)c1NC(=O)C(=O)Nc1cc([C@@H]2CCCOC2)nn1C | 1,323,154,142 | [C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][Ring1][O][C] |
CC[C@H](CC#N)[S@@](=O)CCC(F)(F)F | 2,241,545,169 | [C][C][C@H1][Branch1][Ring2][C][C][#N][S@@][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(NCc1cc(F)ccc1Br)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 | 588,284,017 | [O][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] |
COCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccc(OC)c1)N(C)C | 48,845,873 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Branch1][C][C][C] |
CCCCC[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CSc1c(C)cccc1C)C2 | 1,781,816,360 | [C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] |
C[C@H](C#N)Nc1ccc(F)c(C#N)c1 | 51,636,341 | [C][C@H1][Branch1][Ring1][C][#N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] |
N[C@]1(C#Cc2ccccc2)CC[C@]12CCCO2 | 1,997,919,858 | [N][C@][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][N][C][C][C][O][Ring1][Branch1] |
O=C(c1ccc(O)nn1)N1CC2(CCCN2C(=O)C2CCC3(CC2)OCCO3)C1 | 1,845,905,888 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][N][C][C][Branch2][Ring1][O][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2] |
Cc1ccccc1Cc1nnc(CN2CCN(C(=O)C(C)(C)C)CC2(C)C)o1 | 331,504,641 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][O][Ring2][Ring1][Ring2] |
CCOC(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccccc2Cc2ccccc2)C1 | 484,449,398 | [C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
C#Cc1cccc(NC(=S)NNC(=O)c2ccc(OCCOc3ccccc3)c(OCC)c2)c1 | 727,501,166 | [C][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][S] |
C#CCCCCNC1[C@@H]2C[C@@H]2[C@H]2C[C@@H]12 | 1,955,007,366 | [C][#C][C][C][C][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1] |
C#C[C@H]1N([C@@H](C)C2CCC(N)CC2)CC1(C)C | 2,299,567,570 | [C][#C][C@H1][N][Branch1][S][C@@H1][Branch1][C][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=N][Branch1][C][C][C] |
COC[C@@H]1CN(c2nnc(C3CCC3)n2Cc2c(C)nn(C)c2C)C[C@H](C)O1 | 1,301,388,058 | [C][O][C][C@@H1][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2] |
O=C(N[C@H]1CCCc2cc(-c3nn[nH]n3)ccc21)c1cc(O)nc(C2CC2)n1 | 1,592,985,511 | [O][=C][Branch2][Ring1][=Branch2][N][C@H1][C][C][C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][O][Ring1][#C][C][=C][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2] |
COc1ccc2c(c1)OC[C@@H]2CC(=O)N1C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C | 1,642,355,840 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C] |
CCOC(=O)Cn1ccc2cc(NC(=O)NC[C@H]3CC[C@H](CN)CC3)ccc21 | 415,145,946 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CC(C)COc1ccc(Cn2c([C@H]3CCCO3)nnc2N2CCC[C@H](N)C2)cc1 | 1,575,615,290 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] |
COc1cc(C#N)ccc1OCC(=O)N[C@H](C)CCc1ccc(C)o1 | 358,953,307 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] |
CC[S@](=O)[C@@H]1CCC[C@@H](NC(=O)NCCc2cn(C)c3ccccc23)C1 | 595,542,085 | [C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] |
CNC(=O)c1cccc(CNC(=O)C[C@@]2(C(=O)O)CCCc3ccccc32)c1 | 634,902,826 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Branch2] |
C=C(COCC)[C@@H](O)c1cnc(F)cc1C | 1,977,341,204 | [C][=C][Branch1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] |
Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cncc(N4CCCC4)c3)C(=O)C2)c1 | 1,853,895,891 | [C][C][=C][C][=C][C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] |
CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)N[C@H]2CCC[C@@H]2Cc2ccccc2)C1 | 502,933,110 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
CCn1cc(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)C(C)(C)C1CC1 | 1,002,859,516 | [C][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] |
C=C[C@@H]1OCC[C@H]1CNC(=O)N[C@H](C)COc1c(F)cccc1F | 661,337,089 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] |
C[C@H](C(=O)N1CCCC[C@H]1C1CCN(C(=O)c2c[nH]c3cc(Cl)ccc23)CC1)c1ccccc1 | 1,832,892,422 | [C][C@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc([C@H](C)O)ccc1OCCO[C@H](C)C#N | 385,523,758 | [C][C][=C][C][Branch1][=Branch1][C@H1][Branch1][C][C][O][=C][C][=C][Ring1][=Branch2][O][C][C][O][C@H1][Branch1][C][C][C][#N] |
C[C@@H](C#N)C(=O)N1CCC(C)(CNC(=O)CC2(C)CCCC2)CC1 | 1,453,986,632 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
O=C(NCC1(c2ccccc2Br)CC1)N1CCC(CCO)CC1 | 607,423,829 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][#Branch2][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] |
CCc1cccc(CC)c1N1C[C@@H](C(=O)N(CCN(C)C)[C@@H]2CCS(=O)(=O)C2)CC1=O | 1,859,463,415 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=O] |
CSc1cccc(N2C[C@H](C(=O)N[C@@H](CCO)C3CCOCC3)CC2=O)c1 | 461,506,292 | [C][S][C][=C][C][=C][C][Branch2][Ring1][S][N][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring2][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2] |
C=C(C)[C@H](NCCC)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 1,935,743,358 | [C][=C][Branch1][C][C][C@H1][Branch1][Branch1][N][C][C][C][C@@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
Cc1ncc(C(=O)N2CCO[C@@]3(CCN(C(=O)CCc4ccc(O)nn4)C3)C2)cn1 | 1,782,632,025 | [C][C][=N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][=N] |
Cc1nccn1-c1ncccc1CNC(=O)C(=O)NC[C@@]1(N(C)C)CCSC1 | 788,249,237 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][=Branch1][N][Branch1][C][C][C][C][C][S][C][Ring1][Branch2] |
Cc1[nH]c(C(=O)Cn2ccn3cc(Br)cc3c2=O)c(C)c1C(=O)O | 1,599,949,878 | [C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Branch1][C][C][C][=Ring2][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@@H](CNC(=O)C1CCC(NC(=O)C2CCCC2)CC1)N1CCCCC1=O | 190,336,927 | [C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1][=O] |
COC1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2C[C@H](C)O[C@H](C)C2)CCCCC1 | 1,697,224,555 | [C][O][C][Branch2][Ring2][=Branch1][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][O] |
C[C@@H]1C[C@](C#N)([C@@H](O)CC(C)(C)NC(=O)OC(C)(C)C)CCO1 | 1,977,274,024 | [C][C@@H1][C][C@][Branch1][Ring1][C][#N][Branch2][Ring1][O][C@@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring2][Ring1][=Branch1] |
CC[C@H](NC(=O)NC1CCN(c2ccc(OC)cc2)CC1)[C@H](O)C(C)C | 840,282,643 | [C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][C@H1][Branch1][C][O][C][Branch1][C][C][C] |
O=C(CCc1cc(F)ccn1)N1CCC([C@H]2CCCCN2C(=O)c2csc3c2CCCC3)CC1 | 1,828,565,494 | [O][=C][Branch1][=C][C][C][C][=C][C][Branch1][C][F][=C][C][=N][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][#Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)NC[C@](Oc1cc([N+](=O)[O-])ccc1Cl)(C(=O)O)C1CC1 | 1,919,761,323 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch2][Ring1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Cl][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
CCN(C[C@H]1CCCO1)C(=O)C(=O)NCCc1ccc(OCC(C)C)cc1 | 561,569,189 | [C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O] |
C[C@H](CN(C)c1cc(CBr)sc1[N+](=O)[O-])C(F)(F)F | 2,123,180,622 | [C][C@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][Branch1][Ring1][C][Br][S][C][=Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@@H](C)N1C(=O)c2ccc(C(=O)NCC(=O)NCC(=O)Nc3ccccc3)cc2C1=O | 1,867,565,445 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O] |
COC(=O)c1ccc(NC(=O)CN2CC[C@H](Oc3ccccc3Cl)C2)cc1 | 443,661,080 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
Cc1nonc1CC(=O)N[C@@H](C#N)c1c(Cl)cccc1Cl | 1,292,879,748 | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][#N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] |
CSc1ccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1 | 781,634,115 | [C][S][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch2] |
CCn1c([C@@H](O)c2ccc(C(F)(F)F)cc2)nnc1N1CCC[C@@H](C(N)=O)C1 | 1,341,907,453 | [C][C][N][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][N][=C][Ring1][P][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
C[C@H]1[C@@H](CO)CCCN1CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 | 839,676,205 | [C][C@H1][C@@H1][Branch1][Ring1][C][O][C][C][C][N][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][#Branch2] |
CCCOCCOC(=O)c1ccnc(N2CCC(C(=O)C(F)(F)F)CC2)c1 | 185,986,474 | [C][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][=C][Ring2][Ring1][C] |
C[C@H](CNCc1ccc(C#N)cc1)CN(C)C | 291,756,691 | [C][C@H1][Branch1][S][C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][N][Branch1][C][C][C] |
Cc1c(Br)cccc1S(=O)(=O)N(C)[C@@H](C(=O)O)c1ccccc1 | 548,240,278 | [C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(CNC(=O)c1ccc(O)cc1)NCCOc1cccc(Br)c1 | 589,689,345 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CC1(N2CCCC2)CCC(NC(=O)Cc2ccccc2O[C@@H]2CCOC2)CC1 | 928,005,837 | [C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][O] |
CC(C)C[C@H]1C[C@@H](C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)CC(=O)N1 | 508,907,368 | [C][C][Branch1][C][C][C][C@H1][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] |
COCCNc1ccccc1CNC(=O)c1nc(C2CC2)n(-c2ccccc2)n1 | 155,449,222 | [C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] |
Cc1nn2c(CN3CCC[C@H](CNC(=O)C(F)(F)F)C3)c(C)nc2s1 | 291,453,261 | [C][C][=N][N][C][Branch2][Ring1][#Branch2][C][N][C][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C][=C][Branch1][C][C][N][=C][Ring2][Ring1][Branch1][S][Ring2][Ring1][Branch2] |
COc1ccc(CN(C)C(=O)NCc2nccn2CCCc2ccccc2)cn1 | 676,647,461 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][O] |
COCCC1(CNS(=O)(=O)c2ccc(OCc3ccccc3)c(F)c2)CC1 | 625,076,284 | [C][O][C][C][C][Branch2][Ring1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] |
Cc1cc(N2CCC[C@@H](OC(=O)c3ccc(-n4cccn4)c(F)c3)C2)nc(C)n1 | 66,733,259 | [C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][C@@H1][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][Ring2][Ring1][Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][N] |
CC[C@H](CNC(=O)c1cc2ccccc2o1)NC(=O)C#CC(C)C | 1,297,494,408 | [C][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][C] |
COc1ccc(NC(=O)C(=O)Nc2cnn(C[C@H]3CCCO3)c2)c2cccnc12 | 145,363,418 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=C][C][=C][N][=C][Ring2][Ring1][O][Ring1][=Branch1] |
CC[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CC(O)(CC)CC)C[C@@H]1N1CCOCC1 | 1,306,445,832 | [C][C][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C][C][C@@H1][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] |
C/C(=C/C(=O)N1CC[C@H](CNC(=O)c2[nH]ccc2C)[C@H]1c1cccnc1)C(=O)O | 1,805,011,072 | [C][/C][=Branch2][Ring2][Branch1][=C][/C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCc1cc(N2CCC(NC(=O)c3cc(-c4ccc(F)cc4)on3)CC2)ncn1 | 135,561,292 | [C][C][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][C][C][Ring2][Ring1][Branch1][=N][C][=N][Ring2][Ring1][O] |
N#Cc1ccc2[nH]nc(C(=O)Nc3cc([C@@H]4CCCCN4C(=O)[C@@H](F)c4ccccc4)[nH]n3)c2c1 | 1,821,380,124 | [N][#C][C][=C][C][=C][NH1][N][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] |
COc1cc(C)nc(N2CCN(c3nnc(C)n3CCCNC(=O)C3CCC3)CC2)n1 | 1,768,255,265 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=N] |
CS(=O)(=O)NC[C@@H]1CCCN(CCOc2ccccc2C(F)(F)F)C1 | 299,477,953 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring1] |
CCC[C@H](C#N)[C@]1(O)CCOCC1(C)C | 1,929,877,171 | [C][C][C][C@H1][Branch1][Ring1][C][#N][C@][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][Branch1][C][C][C] |
Cc1cccnc1C(F)(F)C(=O)N1CCC(O)(Cc2ccccc2F)CC1 | 376,471,496 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] |
Cc1ccc(NC(=O)Cc2cc(=O)n(CC(C)C)[nH]2)cc1-c1nnnn1C1CC1 | 1,536,971,006 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CN(c1cccc(C#N)c1)[C@H]1CCN(C(=O)c2cn3ccccc3n2)C1 | 912,260,798 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Ring1][S] |
O=C(CN1CCC2(CC1)CNC(=O)O2)NCC1(c2ccc(F)cc2)CCCC1 | 781,998,512 | [O][=C][Branch2][Ring1][Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] |
Cc1cc(F)cc(-c2nn[nH]n2)c1S(=O)(=O)N[C@@H]1CCc2c(F)cccc21 | 1,591,988,929 | [C][C][=C][C][Branch1][C][F][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CCOC(=O)[C@]1(C)CCC[C@@H]1NC(=O)NCc1ccc(CC#N)cc1 | 595,652,944 | [C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] |
C=C(C)Cn1c([C@@H](C)CC)nnc1N1CCN(CCOC)[C@@H](C)C1 | 338,847,543 | [C][=C][Branch1][C][C][C][N][C][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][N][Branch1][Branch1][C][C][O][C][C@@H1][Branch1][C][C][C][Ring1][O] |
Cc1ccc(CC(=O)NC[C@@H]2CCN(C(=O)[C@@H](O)c3ccco3)[C@@H]2c2cccnc2)cc1[N+](=O)[O-] | 1,808,571,840 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][N+1][=Branch1][C][=O][O-1] |
COc1ccccc1N1CCC(NC(=O)[C@H](Oc2ccccc2Br)c2ccccc2)CC1 | 523,301,292 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
COc1ccc2nc(C(=O)Nc3ccc(C4(NC(=O)c5cc6sccn6c5)CCC4)cc3)ccc2c1 | 1,789,026,753 | [C][O][C][=C][C][=C][N][=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][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][C][=C][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C] |
CCCCCc1ccc(NC(=O)C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)cc1 | 118,137,116 | [C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch2] |
N#CC[C@H](CC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 | 474,091,212 | [N][#C][C][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCCCNC[C@H](C)CNC(=O)C(C)(C)F | 1,715,221,186 | [C][=C][C][C][C][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][F] |
CC(C)Cc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)Cn2cccn2)cc1 | 1,796,309,940 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] |
CC#CC[C@@H](NC)[C@H](O)c1ccc(C)c(OC)c1 | 2,032,305,806 | [C][C][#C][C][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
O=C(c1nc2ccccc2[nH]1)N1CC2(CCCN2C(=O)Cc2cccnc2)C1 | 1,843,086,982 | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][Branch2][Ring1][Ring2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P] |
COc1cc(Br)c(S(=O)(=O)NCCOCC2CC2)cc1OC | 264,493,569 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][O][C] |
CO[C@@H]1COC[C@H]1NCCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl | 1,618,826,743 | [C][O][C@@H1][C][O][C][C@H1][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl] |
CN[C@H](C#Cc1cccs1)C(CF)(CF)NC(=O)OC(C)(C)C | 1,900,789,611 | [C][N][C@H1][Branch1][#Branch2][C][#C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][F][Branch1][Ring1][C][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)N1CC[C@@](F)(C(=O)OCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1 | 811,449,323 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@@][Branch1][C][F][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch2] |
C[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(c1)CCC2)C(=O)NCCN1CCCCC1 | 572,489,584 | [C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
O=C(NCCOC[C@@H]1CCCO1)C(=O)N1CCCC[C@@H]1CCc1ccccc1 | 559,312,340 | [O][=C][Branch1][=N][N][C][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)C[C@H](NC(=O)c1c[nH]c2c(C)cccc2c1=O)c1ccc(F)cc1 | 1,648,485,196 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |