smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCc1ccc([C@@H](COC)NC(=O)C(=O)N2CC[C@@H](Nc3ccccc3)C2)o1 | 497,179,781 | [C][C][C][=C][C][=C][Branch2][Ring2][C][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][#Branch2] |
CCC[C@@H](C)CN(C)c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@H]1CCC(=O)N1 | 1,765,488,936 | [C][C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Ring1][=C][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CCN=c1[nH]cc(C(=O)Nc2cc(Cl)ccc2OC[C@@H]2CCCO2)s1 | 624,558,914 | [C][C][N][=C][NH1][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring2][Ring1][=Branch1] |
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CC2(CCCN2C(=O)Cc2nc(C)no2)C1 | 1,843,060,708 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][P] |
CC(C)COc1cccc(CNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1 | 296,375,547 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][=C][Ring2][Ring1][Branch2] |
COc1ccc(OC)c(Cn2c(-c3noc4c3COCC4)nnc2N(C)[C@@H](C)CC#N)c1 | 1,748,857,411 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][N][C][Branch1][=C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][#N][=C][Ring2][Ring1][=C] |
Cn1nc2c(c1C(=O)N1CCN(c3ncccn3)CC1)CN(C(=O)OC(C)(C)C)CC2 | 170,262,616 | [C][N][N][=C][C][=Branch2][Ring1][#Branch2][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N] |
C[C@]1(CNC(=O)C(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)CCCC[C@@H]1O | 475,697,498 | [C][C@][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][C][C][C][C@@H1][Ring2][Ring1][O][O] |
CN(C[C@@H]1CCCN1C)C(=O)NC[C@@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1 | 420,815,755 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
COc1cc(C(=O)N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc(OC)c1C | 60,370,437 | [C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][C] |
O=C(NCC1(N2CCSCC2)CCCCC1)c1cnn([C@H]2CCCNC2)c1 | 578,984,971 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][C][C][=N][N][Branch1][=Branch2][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=Ring1][O] |
C=CC[C@@H]1CCN([C@H]2CCNCC23CC3)C1 | 1,991,868,244 | [C][=C][C][C@@H1][C][C][N][Branch1][=N][C@H1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][Ring1][=N] |
O=C(NCCc1ccc(Cl)cc1[N+](=O)[O-])[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2 | 539,794,900 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
O=C(Cn1c(-c2ncccn2)noc1=O)Nc1ccc(SC(F)F)cc1 | 750,949,241 | [O][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][C][Ring1][O][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CC[S@](=O)CCC(=O)N1CCO[C@@]2(CCN(C(=O)Cc3c(C)n[nH]c3C)C2)C1 | 1,781,429,572 | [C][C][S@][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
CCN(Cc1cccs1)c1nnc([C@@H]2CCOC2)n1Cc1cnccc1OC | 1,615,502,033 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C] |
CS(=O)(=O)[C@H]1CCN(C(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)C1 | 507,179,015 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][S][C][Ring2][Ring1][=Branch2] |
COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2CCN3C(=O)NC[C@H]3C2)C1=O | 771,548,063 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][=O] |
O=C(c1ccc(N2CCN(C[C@H]3CCCO3)CC2)nc1)N1CCS(=O)(=O)CC1 | 682,456,213 | [O][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
C#CCCN[C@@H]1CCN(C(=O)c2ccc(OC)c(C)c2)C[C@@H]1CC | 1,269,184,272 | [C][#C][C][C][N][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C@@H1][Ring1][P][C][C] |
C[C@H]1CN(Cc2cccc(CNC(=O)c3ccc4scnc4c3)c2)CCO1 | 1,142,116,057 | [C][C@H1][C][N][Branch2][Ring1][P][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][#Branch2] |
C=CCO[C@H](C)C(=O)NC[C@@H](C)NC(=O)c1ccccc1C1CCC1 | 1,285,681,631 | [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
C=CCC1(C(=O)N2CCC[C@](C)(CNC(=O)c3ncc[nH]3)C2)CCC1 | 1,689,772,895 | [C][=C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][S][C][C][C][Ring2][Ring1][=Branch1] |
CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cn(CCC#N)nc1-c1ccc([N+](=O)[O-])cc1 | 493,967,905 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][Branch1][Branch1][C][C][C][#N][N][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] |
CC(C)c1ccc(NC(=O)c2cccn(CC(F)(F)F)c2=O)c(C(=O)O)c1 | 1,591,969,110 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch2] |
CC[C@H](C)Sc1ccc(NC(=O)C(=O)N2CCOC[C@@H]2CCOC)c(C)c1 | 464,029,027 | [C][C][C@H1][Branch1][C][C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][O][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] |
Cn1cc(C(=O)N[C@@H](CO)CN2CCCCC2)c(-c2ccccc2Cl)n1 | 288,567,729 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][=Branch2] |
COC(=O)C1CC2(C1)C[C@H](NC(=O)CNS(=O)(=O)c1cccc(F)c1)CCS2 | 1,472,274,421 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][S][Ring2][Ring1][=Branch1] |
CN(CCn1c(-c2cccnc2)nnc1N1CCC[C@@H](CC(N)=O)C1)CC(F)(F)F | 1,711,209,230 | [C][N][Branch2][Ring2][Ring2][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccnn1CC1CCCCC1 | 744,562,591 | [O][=C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][Ring1][O][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cc(C(=O)N(C)C(C)C)ccc2Cl)CC1=O | 509,285,378 | [C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Cl][C][C][Ring2][Ring1][=Branch1][=O] |
CC#CCCNC(=O)c1cc(CNC(=O)OC(C)(C)C)n(C)c1C | 1,353,627,769 | [C][C][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Ring1][#C][C] |
CC(=O)Nc1ccc2c(CN3CCO[C@H](c4cccc(F)c4)C3)cc(=O)oc2c1 | 66,849,213 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] |
C[C@H](S[C@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(S(C)(=O)=O)cc1 | 443,154,649 | [C][C@H1][Branch2][Ring1][=Branch1][S][C@H1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
O=C(Nc1ncc(C2CCOCC2)s1)[C@H]1CCCCN1Cc1ccncc1 | 1,326,708,651 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][S][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
C=CC[C@@H](Cc1ccccc1)NC(=O)CN1CSCCSC1 | 1,626,325,379 | [C][=C][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][S][C][C][S][C][Ring1][#Branch1] |
COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[S@](=O)CCC(F)(F)F)c1 | 365,205,737 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S@][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2] |
C[C@H](N[C@H]1CC[C@@H](CC#N)C1)[C@@H]1CCCO1 | 453,290,851 | [C][C@H1][Branch1][=C][N][C@H1][C][C][C@@H1][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1] |
Cc1cc(-c2cc(C(=O)N3C[C@H]4CC[C@H]3[C@@H](N)C4)c3c(C)noc3n2)c(C)o1 | 852,931,610 | [C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][C][N][C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][O] |
C=C[C@H](NC[C@H](C)c1nccs1)C(=O)OC | 309,638,959 | [C][=C][C@H1][Branch1][=C][N][C][C@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][O][C] |
O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)NC[C@]1(O)CCOC1 | 179,483,906 | [O][=C][Branch2][Ring1][N][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@][Branch1][C][O][C][C][O][C][Ring1][=Branch1] |
CC(C)CN1C[C@H]2CN(C(=O)[C@@H]3Nc4ccccc4S(=O)(=O)N3)CCN2C1=O | 787,591,630 | [C][C][Branch1][C][C][C][N][C][C@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][C][N][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1][=O] |
CN1CC[C@H]2[C@H](CCCN2C(=O)C(=O)Nc2cccc(Br)c2F)C1 | 657,859,974 | [C][N][C][C][C@H1][C@H1][Branch2][Ring1][N][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1] |
CC[C@H](NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1-n1nc(C)cc1C)c1ccc(C)cc1 | 523,966,002 | [C][C][C@H1][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1nccn1-c1ccc([C@H](C)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)cc1 | 376,193,424 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C@@H1][C][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] |
CCN[C@H](C#C[C@@H]1[C@@H]2COC[C@@H]21)C[C@H](NC(=O)OC(C)(C)C)C1CC1 | 2,319,663,940 | [C][C][N][C@H1][Branch1][=N][C][#C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC(C)C[C@@H](C)C=NN1C(=O)[C@H](C)N(C)C1=O | 857,216,491 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O] |
CCCC#CC[C@@H](NCC)C1(O)CCCC1 | 1,994,200,945 | [C][C][C][C][#C][C][C@@H1][Branch1][Ring2][N][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] |
C[C@H](OC(=O)/C=C/c1nccs1)c1nc2cc(Br)cnc2[nH]1 | 1,341,787,960 | [C][C@H1][Branch1][#C][O][C][=Branch1][C][=O][/C][=C][/C][=N][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] |
C=CCN(C(=O)c1cc2ccccc2oc1=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 | 917,370,784 | [C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][S][Ring1][#C] |
CC(C)c1nccc(NCCC[C@@H](C)NC(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)n1 | 1,115,130,905 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][O][N][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][O][C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch2] |
COc1c(C(=O)N2[C@H]3CC[C@@H]2C[C@H]3NC(=O)C2=CCCC2)[nH]c2ccccc12 | 1,002,003,173 | [C][O][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] |
C[C@@H](CCNC(=O)N1CCC[C@@H](C(C)(C)C(=O)O)C1)N(C)Cc1ccccc1 | 833,515,687 | [C][C@@H1][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][N][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1ccnc1[C@H]1N(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)CC1(C)C | 519,081,629 | [C][N][C][=C][N][=C][Ring1][Branch1][C@H1][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][C][Ring2][Ring1][C][Branch1][C][C][C] |
COc1ccnc(N2CCN(C(=O)c3cc(C)n(-c4cc(C)cc(C)c4)c3C)CC2)c1 | 1,565,652,649 | [C][O][C][=C][C][=N][C][Branch2][Ring2][N][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] |
CCOC(=O)C[C@H](OC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(C)=O | 805,387,433 | [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][C][=O] |
COc1ccncc1CNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F | 556,559,690 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][F] |
CC(C)(C)N(CC(=O)NC[C@@H]1CCCO1)Cc1ccccc1Br | 474,828,404 | [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
O=C(O)c1cnoc1CN1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 | 1,610,865,172 | [O][=C][Branch1][C][O][C][C][=N][O][C][=Ring1][Branch1][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] |
C[C@@H](NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O)[C@@H]1CCCOC1 | 779,994,140 | [C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][Ring1][#C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
CCC(=O)N1CCc2ccc(NC(=O)C(=O)N[C@@H]3CC(C)(C)OC3(C)C)cc21 | 1,120,854,915 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
C[C@H]1C[C@@H](CCNC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCO1 | 542,273,731 | [C][C@H1][C][C@@H1][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N+1][=Branch1][C][=O][O-1][C][C][O][Ring2][Ring1][O] |
C[C@@H]1CSC[C@@H]1NC(=O)Nc1cnc(Br)c(Br)c1 | 806,346,671 | [C][C@@H1][C][S][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2] |
CCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)N1C[C@H](CO)OC[C@@H]1C | 483,171,673 | [C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][O][C][C@@H1][Ring1][Branch2][C] |
O=C(NNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1)Nc1ccc(Cl)cc1F | 182,770,663 | [O][=C][Branch2][Ring1][O][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
C=C[C@H](C(=O)O)N1CC[C@@H](CN(C)CCC)C1 | 1,609,262,464 | [C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@@H1][Branch1][=Branch2][C][N][Branch1][C][C][C][C][C][C][Ring1][O] |
O=C1NCCN(CCC(=O)N2CCCCC2)[C@H]1c1ccc(OC(F)(F)F)cc1 | 484,355,728 | [O][=C][N][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][S][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] |
C[C@@H](C=NO)N(C)C[C@@H]1CC2(CCCCC2)O1 | 2,015,564,398 | [C][C@@H1][Branch1][Ring2][C][=N][O][N][Branch1][C][C][C][C@@H1][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=Branch2] |
CC(C)[C@H](NC(=O)CN1CC[C@@H]([C@@H](C)O)C1)c1ccc2c(c1)OCCCO2 | 248,532,890 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] |
CC(C)c1nc(NC(=O)CCCNC(=O)c2ccsc2)sc1C(=O)O | 1,604,016,845 | [C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] |
CC(C)C[C@H](C(=O)N1CCOc2ccccc2C1)N1Cc2ccccc2C1=O | 1,542,625,956 | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] |
COc1ccc(CS(C)(=O)=O)cc1NC(=O)CCOc1ccc(C)cc1C | 285,810,456 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
N#Cc1ccccc1N1CCC(NC(=O)CCc2ccccc2O)CC1 | 740,745,571 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring2][Ring1][C] |
O=C(CCc1nc(O)c2ccccc2n1)NC[C@H]1SCCc2ccccc21 | 674,130,159 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][C][C@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CO[C@@]1(C)CCCN(C(=O)C(=O)NCCc2cccc(Br)c2)C1 | 422,475,160 | [C][O][C@@][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
NC(=O)CS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)cc1 | 463,538,712 | [N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] |
Cc1ccc(CN(Cc2ccco2)C(=O)c2c(Br)nnn2C)s1 | 810,629,203 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Br][N][=N][N][Ring1][=Branch1][C][S][Ring2][Ring1][=Branch1] |
O=C(c1n[nH]c2c1CS(=O)(=O)C2)N1CC2(CCCN2C(=O)c2cncc(O)c2)C1 | 1,846,218,874 | [O][=C][Branch2][Ring1][Ring1][C][=N][NH1][C][=C][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][P] |
CC#CCCN[C@H]1CC[C@@]2(C)C[C@@H]12 | 2,297,156,653 | [C][C][#C][C][C][N][C@H1][C][C][C@@][Branch1][C][C][C][C@@H1][Ring1][#Branch1][Ring1][Ring2] |
O=S(=O)(Cc1ccccc1C(F)(F)F)N1CCN([C@H]2CCC[C@H]2O)CC1 | 679,473,199 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][N][Branch1][=Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][N] |
CCN1CCN(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C(=O)C1=O | 45,908,212 | [C][C][N][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=O] |
Cc1ccc(C)c(C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1 | 518,071,813 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O] |
CCC[C@@H]1C[C@H](C(=O)N2CCOC[C@@H]2c2noc(-c3ccccc3)n2)CCO1 | 376,279,551 | [C][C][C][C@@H1][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][O][Ring2][Ring1][=Branch2] |
CN(C)[C@H](CNC(=O)C(=O)N1CCO[C@H](C(=O)OC(C)(C)C)C1)Cc1ccccc1 | 585,687,247 | [C][N][Branch1][C][C][C@H1][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(C[C@@H](O)CNCCOc1ccc2cc(Br)ccc2c1)C1CC1 | 566,908,111 | [C][N][Branch2][Ring1][N][C][C@@H1][Branch1][C][O][C][N][C][C][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][Ring1] |
COc1ccc(OC)c([C@H]2C[C@@H]2C(=O)N(CC(=O)N(C)C)CC(F)(F)F)c1 | 788,435,811 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][S][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch2] |
O=C(NC[C@@H]1CCCSC1)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CO | 287,885,083 | [O][=C][Branch1][O][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][=N][C][O] |
Cc1ccccc1OCCCC(=O)O[C@H](Cc1ccc(Cl)cc1)C(N)=O | 760,744,355 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] |
COC[C@H](NC(=O)Nc1cc(C)n(CC(F)(F)F)n1)c1cccc(OC)c1 | 667,257,159 | [C][O][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
COc1cc(C(N)=O)ccc1NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C1CC1 | 836,771,883 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][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][C][Ring1][Ring1] |
CC(C)NS(=O)(=O)c1ccc(NC[C@@H](N2CCOCC2)C(F)(F)F)cc1 | 1,337,164,425 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring1] |
O=C(CN[C@H](c1ccccc1)C(F)(F)F)NC[C@@H](CC1CCCC1)C(=O)O | 908,289,146 | [O][=C][Branch2][Ring1][=Branch1][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] |
COc1cc2c(cc1S(=O)(=O)NCc1nnc3n1CCCC3)C(=O)NCCC2 | 1,663,761,997 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring2][Ring1][Branch2] |
CCN(C(=O)/C(C)=C/c1ccncc1)[C@H](C)C#N | 1,328,433,116 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][#N] |
CN(C)CCOc1cccc(NC(=O)NC2CCN(c3ccccc3)CC2)c1 | 506,279,181 | [C][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] |
CCn1c(S)nnc1[C@H]1CCCN(C(=O)[C@H]2SCCc3sccc32)C1 | 173,090,432 | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][S][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][P] |
C[C@H](COc1ccccc1)NC(=O)NCc1ccc(O)c(Br)c1 | 766,879,251 | [C][C@H1][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2] |
O=C(/C=C/C1CCCCC1)N[C@@H]1CCc2nc(NC(=O)c3cccc(-c4cnco4)c3)sc2C1 | 1,823,508,771 | [O][=C][Branch1][O][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
CC(C)C[C@H](CNC(=O)OC(C)(C)C)CC(=O)N[C@H](C)Cc1cnn(C)c1 | 1,624,253,183 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
N#CCC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 | 1,362,111,011 | [N][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |