ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1310222 | CCCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C | [C][C][C][C][C][C][N][C][Branch1][N][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c6nc2c1c(=O)n(C)c(=O)n2C.N13CCCCC15.CCCCCC4.C36.C5C |
CHEMBL1310223 | COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] | c1%10ccc2nnc%11n2n1.c16ccc9c7c1.c1%11ccccn1.C5(=O)C8.CO6.N59.S8%10.O7C |
CHEMBL1230065 | CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C | [C][C][C][N][C][=Branch1][C][=O][C][=C][N][N][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch1][C] | c1%11cn2ncnc8c2c1C.c19cc%12ccc1C.CCC7.C5%11=O.C6%12=O.C1%10CC1.N57.N89.N6%10 |
CHEMBL1306312 | CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O] | C4(=O)CCCC(=O)O.c17c8csc16.c18cccs1.C37=O.CC5.O35.N46 |
CHEMBL4942247 | CO[C@H]1C[C@@H](Cn2nnnc2N2CCC[C@H]2c2ccsc2)C1 | [C][O][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2] | n15nnnc14.N14CCCC17.C13CC6C1.c17ccsc1.CO3.C56 |
CHEMBL4942249 | CC1C(c2ccccc2)CCN1C(=O)C1CCCC(N)C1 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][C][Ring1][#Branch1] | CC1C5CCN13.C14CCCC(N)C1.c15ccccc1.C34=O |
CHEMBL4942250 | CN1CCN(C(=O)c2ccc(F)c(F)c2)[C@H]2CS(=O)(=O)C[C@H]21 | [C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Branch1] | CN1CCN3C2CS(=O)(=O)CC21.c14ccc(F)c(F)c1.C34=O |
CHEMBL1306442 | CCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1 | [C][C][C][C][=N][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][O] | c16nc5c2c(C)c(C)sc2n1.S4(=O)(=O)c1ccc(Cl)cc1.N15CCN4CC1.CCC6 |
CHEMBL1306443 | COC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19nnc%10n1C.C5(=O)C6.C48=O.C1%10CC1.CO4.N57.S69 |
CHEMBL1306444 | Cc1ccc(S(=O)(=O)N=C2SCCCS2)cc1 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][S][C][C][C][S][Ring1][=Branch1][C][=C][Ring1][S] | Cc1ccc(S(=O)(=O)N=C2SCCCS2)cc1 |
CHEMBL1306445 | CCOC(=O)CCCNC(=O)COC(=O)c1cc2ccccc2cc1O | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | c19cc2ccccc2cc1O.C3(=O)CCC8.C5(=O)C7.C49=O.CC6.O36.N58.O47 |
CHEMBL4942307 | CCN=C(NCc1nc(C)no1)NC[C@H](C)c1ccc(F)c(F)c1 | [C][C][N][=C][Branch1][=N][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.CCN=C(N2)N3.c14nc(C)no1.C3C5C.C24 |
CHEMBL4942308 | O=C(Cn1nc2c3ccccc3ncn2c1=O)NCCc1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][Ring1][=N][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n16nc2c3ccccc3ncn2c1=O.c17ccc(Cl)cc1.O=C4C6.C5C7.N45 |
CHEMBL4942309 | Cc1cnc([C@@H](C)CNC(=O)c2nc(-c3cnccn3)no2)s1 | [C][C][=C][N][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][S][Ring2][Ring1][=Branch1] | Cc1cnc7s1.c16nc8no1.c18cnccn1.C7(C)C5.C46=O.N45 |
CHEMBL4942310 | C[C@@H](C#N)N1CCN(C(=O)OCc2ccccc2)CC1 | [C][C@@H1][Branch1][Ring1][C][#N][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N16CCN4CC1.c17ccccc1.CC6C#N.C34=O.O35.C57 |
CHEMBL4942311 | CCN(CC)S(=O)(=O)c1ccc2c(c1)cc(C(=O)N1CCC(C)CC1)n2C | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][Ring1][#C][C] | S6(=O)(=O)c1ccc2c(c1)cc7n2C.N13CCC(C)CC1.N456.C37=O.CC4.C5C |
CHEMBL4942312 | Cc1cc(=O)n(CCN2CCCC[C@H]2c2nc3ccccc3[nH]2)c(=O)[nH]1 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch2] | Cc1cc(=O)n5c(=O)[nH]1.c16nc2ccccc2[nH]1.N14CCCCC16.C5C4 |
CHEMBL1306446 | CCNC(=O)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 | [C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][O] | c17cc2c3c(c1)CCN3C(=O)CC2.C4(=O)C5=O.CC6.N46.N57 |
CHEMBL1306448 | CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cccc(C)c3)C(=N)N2O1 | [C][C][=C][C][=N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][\C][=C][C][=C][N][Ring1][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][Ring2][Ring1][Branch2][O][Ring2][Ring1][O] | CC1=CC2=NC(=O)C=6C(=N)N2O1.C=6c1cccn17.c15cccc(C)c1.C7C4.O45 |
CHEMBL519892 | CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccccc2)[nH]1 | [C][C][=Branch1][C][=O][C][C][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] | CC(=O)CCCCCC46.C15CCN(C)CC1.c16ncc7[nH]1.c17ccccc1.C35=O.N34 |
CHEMBL4942367 | COc1cc(-c2noc([C@H]3CCN(C)[C@@H](C)C3)n2)ncn1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C@H1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1] | C16CCN(C)C(C)C1.c14cc5ncn1.c15noc6n1.CO4 |
CHEMBL4942368 | Cc1ncc2c(c1-c1noc(CCCC(=O)c3ccccc3)n1)CCNC2 | [C][C][=N][C][=C][C][=Branch2][Ring1][N][=C][Ring1][=Branch1][C][=N][O][C][Branch1][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][C][N][C][Ring2][Ring1][#Branch1] | Cc1ncc2c(c16)CCNC2.c16noc5n1.C5CCC4=O.c14ccccc1 |
CHEMBL4942369 | O=C(N[C@H](c1ccco1)C(F)(F)F)c1cn(CCN2CCCCC2)nn1 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][=N] | C48C(F)(F)F.c16cn7nn1.N15CCCCC1.c18ccco1.O=C36.C7C5.N34 |
CHEMBL4942370 | O=C(CC1=Nc2ccccc2S(=O)(=O)N1)Nc1ccc(F)cc1F | [O][=C][Branch2][Ring1][=Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | O=C3CC1=Nc2ccccc2S(=O)(=O)N1.c14ccc(F)cc1F.N34 |
CHEMBL4942371 | O=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)OCc1ccccc1 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2c(c1)N5CCC2.c18ccccc1.c19ccccc1.O=C34.C58=O.N47.O36.C69 |
CHEMBL4942372 | CCC(=O)N1CCNc2ncc(C)cc21 | [C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCNc2ncc(C)cc21.CCC3=O |
CHEMBL4942373 | Cc1nc(NCc2ccc(-c3noc(C)n3)cc2)c2cccnc2n1 | [C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc5c2cccnc2n1.c16ccc7cc1.c17noc(C)n1.N45.C46 |
CHEMBL4942375 | Nc1nc(C2CC(O)C2)cc(N2CCN(c3ccc(F)cc3)CC2)n1 | [N][C][=N][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Branch2] | Nc1nc4cc6n1.N14CCN5CC1.c15ccc(F)cc1.C16CC(O)C1 |
CHEMBL4942376 | CCOc1cccc(CN(CCO)c2ncnc3oc(C)nc23)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][O][C][Branch1][C][C][=N][C][Ring1][#Branch2][=Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18ncnc2oc(C)nc12.c15cccc9c1.N678.C7CO.CC4.O45.C69 |
CHEMBL1207173 | CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OC)c1 | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | CCCCCCCC2=O.c16cccc4c1.O3P(=O)(O)O.C56C3.N25.O4C |
CHEMBL1790815 | CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][=Branch1][C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]... | C4(=O)C%10CCC(=O)O.CCC(C)C8C(=O)O.C2(=O)CC9C(=O)O.c13ccc7cc1.C5(=O)C%11C3.O7P(=O)(O)O.C6(C)=O.N28.N49.N5%10.N6%11 |
CHEMBL1876761 | CCOc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc16.c19ccccc17.c18ccco1.C29=O.C38=O.CC4.O45.N26.N37 |
CHEMBL3353790 | c1ccc(-c2cc(-c3cccnc3)nc3c2COc2ccccc2-3)nc1 | [C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][#Branch2] | c14cc5nc2c1COc1ccccc1-2.c1ccc4nc1.c15cccnc1 |
CHEMBL4942432 | Cn1cc(NC(=O)N2CCC(N3CCOCC3)CC2)cn1 | [C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Ring2] | N15CCC7CC1.Cn1cc6cn1.N17CCOCC1.C45=O.N46 |
CHEMBL4942433 | CCn1nc(-c2ccccn2)nc1CCC(N)=O | [C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][O][C][C][C][Branch1][C][N][=O] | n13nc5nc14.c15ccccn1.C4CC(N)=O.CC3 |
CHEMBL4942435 | Cc1nn(CCN2CCCCC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 | [C][C][=N][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Cc1nn5c(C)c1S4(=O)=O.N14CCc2ccccc21.N13CCCCC1.C5C3 |
CHEMBL1309274 | COc1cc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)ccc1O | [C][O][C][=C][C][Branch2][Ring1][#C][C][C][=C][Branch1][C][O][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O] | c15cc(C2C3=C(O)CCCC3=Nc3ccc4ncccc4c32)ccc1O.CO5 |
CHEMBL1309376 | Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1ccc7cc1S6(=O)=O.c18c[nH]c2ccccc12.N16CCCCC1.C5C8=O.C47=O.O45 |
CHEMBL1309377 | Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(C=6)cc1.c14ccccc15.C=6C3=O.C5(N)=O.N34 |
CHEMBL1309378 | COC(=O)CSc1nc(-c2cccs2)ccc1C#N | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][C][#N] | c15nc6ccc1C#N.c16cccs1.C3(=O)C4.CO3.S45 |
CHEMBL1309379 | c1ccc(-n2nnnc2OCCOc2nnnn2-c2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][O][N][N][=N][N][=C][Ring1][Branch1][O][C][C][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c1ccc7cc1.n17nnnc15.c16nnnn18.c18ccccc1.C3C4.O35.O46 |
CHEMBL1309380 | O=C(Nc1cccc(Cl)c1)c1c(O)c2c(n(Cc3ccco3)c1=O)CCCC2 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O][C][C][C][C][Ring1][#C] | c16c(O)c2c(n7c1=O)CCCC2.c15cccc(Cl)c1.c18ccco1.O=C46.N45.C78 |
CHEMBL1309381 | COc1ccc(NC2=NC(=S)N(c3cccc(C)c3)C23CCCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | N5C1=NC(=S)N6C12CCCCC2.c14ccc5cc1.c16cccc(C)c1.CO4 |
CHEMBL1309382 | O=C(/C=C/c1ccc(Br)o1)Nc1nnc(C2CC2)s1 | [O][=C][Branch1][=N][/C][=C][/C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | C=5c1ccc(Br)o1.c14nnc6s1.O=C3C=5.C16CC1.N34 |
CHEMBL4942510 | CC(C)(C)C1CCC(OC[C@@H](O)CN2CCCCC2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][S][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | C16CCC4CC1.N15CCCCC1.C3C(O)C5.CC6(C)C.O34 |
CHEMBL4942511 | CN(C(=O)c1cc(COc2c(F)cccc2F)on1)C(C1CC1)C1CC1 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c15c(F)cccc1F.c17cc8on1.CN36.C37=O.C69%10.C19CC1.C1%10CC1.C48.O45 |
CHEMBL4942512 | OCc1ccncc1NCc1csc(C(F)(F)F)n1 | [O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] | c16ccncc13.c14csc5n1.C5(F)(F)F.OC6.N23.C24 |
CHEMBL4942513 | CCn1nc(C)c(-c2cccc(C(=O)N3CCC[C@@]4(CCNC4)C3)c2)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C] | N15CCCC2(CCNC2)C1.n17nc(C)c8c1C.c18cccc6c1.C56=O.CC7 |
CHEMBL1310398 | Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1 | [C][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | Cc1ccc2nc(O)c9cc2c1.c18ccco1.c17cccs1.N456.C47=O.C59.C68 |
CHEMBL1310399 | Cn1cc(Cl)c(C(=O)NN=C(S)NC2CCCCC2)n1 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | C4(=O)NN=C(S)N3.Cn1cc(Cl)c4n1.C13CCCCC1 |
CHEMBL1310400 | O=C(CN1CCC(C(=O)c2cccc(Cl)c2)CC1)Nc1cccc(C(=O)O)c1 | [O][=C][Branch2][Ring1][O][C][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2] | N14CCC6CC1.c17cccc(Cl)c1.c15cccc8c1.O=C3C4.C67=O.C8(=O)O.N35 |
CHEMBL4942576 | OC(CNC(CC1CCOC1)c1ccccc1)c1cc(F)ccc1F | [O][C][Branch2][Ring1][=Branch1][C][N][C][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c16ccccc1.C14CCOC1.OC5C2.C36C4.N23 |
CHEMBL4942577 | Cc1[nH]c(CN2CCC[C@H](c3ncc[nH]3)C2)cc1C#N | [C][C][NH1][C][Branch2][Ring1][Ring1][C][N][C][C][C][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][O][=C][C][=Ring1][P][C][#N] | Cc1[nH]c5cc1C#N.N14CCCC6C1.c16ncc[nH]1.C45 |
CHEMBL4942578 | CCn1ncnc1CN(C)[C@@H](C)c1ccccn1 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n14ncnc15.c16ccccn1.N23C.C36C.CC4.C25 |
CHEMBL3353828 | Cn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][=C][Ring1][S][Ring2][Ring1][#Branch1] | Cn1c2ccccc2c2nnc6nc21.c15ccccc1C#N.S46.C45 |
CHEMBL1306320 | Cn1nc(C(=O)NCc2ccco2)c2ccccc2c1=O | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1nc5c2ccccc2c1=O.c16ccco1.C35=O.N34.C46 |
CHEMBL1306321 | COC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1cc(C)ccc14.c17ccc6cc1.C37=O.CO3.N56.O4C |
CHEMBL4942633 | Cc1cc(=O)[nH]c(NCc2ccc3c(c2)OCO3)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.Cc1cc(=O)[nH]c5n1.N45.C46 |
CHEMBL4942634 | COC(=O)C[C@H]1CCN(c2ncnc(C)c2C)C1 | [C][O][C][=Branch1][C][=O][C][C@H1][C][C][N][Branch1][=N][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c14ncnc(C)c1C.C15CCN4C1.C3(=O)C5.CO3 |
CHEMBL4942635 | Cc1nnsc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)C1CCC1)C2 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][=N] | N13CC2CCC1CN4C2.Cc1nnsc15.C16CCC1.C35=O.C46=O |
CHEMBL4942636 | Cn1cc(CCC(=O)N2CCc3cc4ccc3[C@@H]2c2cccc(c2)OCCCn2cc(nn2)CO4)cn1 | [C][N][C][=C][Branch2][Ring2][P][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][N][C][=C][Branch1][Branch1][N][=N][Ring1][Branch1][C][O][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring2][Ring2] | N15CCc2cc3ccc2C1c1cccc(c1)OCCCn1cc(nn1)CO3.Cn1cc6cn1.C6CC5=O |
CHEMBL4942638 | CCN(CC)C(=O)C1CCCN1C(=O)C1COc2ccccc2O1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C18COc2ccccc2O1.C17CCCN14.N356.C37=O.C48=O.CC5.C6C |
CHEMBL1306451 | c1ccc(CSc2ccc(-c3cccs3)nn2)nc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][N][=C][Ring2][Ring1][Ring1] | c16ccc7nn1.c1ccc5nc1.c17cccs1.C45.S46 |
CHEMBL1306453 | C=CCNC(=O)C1CC=CCC1C(=O)O | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] | C14CC=CCC15.C=CC3.C24=O.C5(=O)O.N23 |
CHEMBL1306454 | C/C(NCC(C)(C)C)=C(/C#N)C(N)=O | [C][/C][Branch1][O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][Ring1][/C][#N][C][Branch1][C][N][=O] | C=2(C#N)C(N)=O.C1C(C)(C)C.CC=2N1 |
CHEMBL1306455 | CCOC(=O)CSc1nc(O)c2ccsc2n1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][#Branch2] | c16nc(O)c2ccsc2n1.C3(=O)C5.CC4.O34.S56 |
CHEMBL1306456 | COc1cc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)ccc1O | [C][O][C][=C][C][Branch2][Ring1][#C][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][=Branch1][O] | c15c(N)n(C)c(=O)n(C)c1=O.c13cc4ccc1O.C45C[N+](=O)[O-].CO3 |
CHEMBL1306457 | CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC | [C][C][O][C][=Branch1][C][=O][C][S][C][C][O][C][=C][C][=C][Branch1][P][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][Ring1][S][O][C] | c16ccc(C=%10)cc17.C1=%10C(=O)NC(=O)NC1=O.C3(=O)C8.C9C5.CC4.O34.S89.O56.O7C |
CHEMBL520866 | O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 | [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][Ring1] | O=c1cc6oc2c5c(O)cc(O)c12.C15OC4C(O)C(O)C1O.c16ccc(O)c(O)c1.C4O |
CHEMBL521196 | CN(C)C12CCNC(C(c3ccc(Cl)c(Cl)c3)C1)C(c1ccc(Cl)c(Cl)c1)C2 | [C][N][Branch1][C][C][C][C][C][N][C][Branch2][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch2] | C124CCNC(C5C1)C6C2.c15ccc(Cl)c(Cl)c1.c16ccc(Cl)c(Cl)c1.CN4C |
CHEMBL1876754 | Cc1ccc(CNC(=O)C(C)C2Sc3ccccc3NC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | C16Sc2ccccc2NC1=O.Cc1ccc7cc1.C4(=O)C6C.C57.N45 |
CHEMBL4942779 | O=S(=O)(c1cc(Cl)c(Cl)s1)N1[C@H]2CCNC[C@@H]1CC2 | [O][=S][=Branch1][C][=O][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][S][Ring1][#Branch1][N][C@H1][C][C][N][C][C@@H1][Ring1][#Branch1][C][C][Ring1][Branch2] | O=S3(=O)c1cc(Cl)c(Cl)s1.N13C2CCNCC1CC2 |
CHEMBL4942780 | Cc1ccc(-c2nc(-c3cc4c(C)nn(-c5ccccc5)c4s3)no2)s1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][S][Ring1][#C][=N][O][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2] | c18cc2c(C)nn6c2s1.Cc1ccc7s1.c17nc8no1.c16ccccc1 |
CHEMBL4942781 | COC1(CNC(=O)N2CC[C@H](c3cnn(C)c3)C2)CCOCC1 | [C][O][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][C][C][O][C][C][Ring2][Ring1][Branch1] | C168CCOCC1.N15CCC9C1.c19cnn(C)c1.C45=O.CO6.C78.N47 |
CHEMBL4942782 | Cc1nc2cc(NC(=O)c3cccc4ccccc34)ccc2o1 | [C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | Cc1nc2cc6ccc2o1.c17cccc2ccccc12.C57=O.N56 |
CHEMBL4942783 | Cc1cc(C)c(C)c(Cn2ccnc2)c1C | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][=C][C] | Cc1cc(C)c(C)c4c1C.n13ccnc1.C34 |
CHEMBL522384 | CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc(CCC(=O)O)[n+](CC(=O)O)cc3CCC21 | [C][C][Branch1][C][C][C][C][C][C@@][Branch1][C][C][C][Ring1][Branch2][C][C][C@@][Branch1][C][C][C][=C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=N+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C][C][C][C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2] | CC1(C)CCCC2(C)C1CCC1(C)c3cc4[n+](CC(=O)O)cc3CCC12.C4CC(=O)O |
CHEMBL1309386 | CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)C1 | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch2][Ring1][=N][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][C][Ring2][Ring1][Branch2] | CC1(C)CC2CC(C)(CN24)C1.c16ccc(Cl)c(N)c1.C4(=O)C5.C36=O.O35 |
CHEMBL1309387 | CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCOCC1 | [C][N][Branch2][Ring1][#Branch1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c14cn(C)nc15.c15cccc(Cl)c1.C13CCOCC1.CN23.C24 |
CHEMBL4942842 | C[C@H](C(=O)NCc1nccs1)C1CCOCC1 | [C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] | C15CCOCC1.CC5C2=O.c14nccs1.N23.C34 |
CHEMBL4942843 | O=c1c2nnsc2ncn1CCN1CCOCC1 | [O][=C][C][N][=N][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1] | O=c1c2nnsc2ncn14.N13CCOCC1.C4C3 |
CHEMBL4942844 | COc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CCC(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch2] | c15ccc8cc1.N14CCNCC1.C6CC4=O.C7CC(C)C.C38=O.N367.CO5 |
CHEMBL1309388 | Cc1ccsc1C(=O)N1CC(=O)Nc2ccccc21 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(=O)Nc2ccccc21.Cc1ccsc14.C34=O |
CHEMBL1309389 | CCCCOc1ccc(CN2CCN(CC)CC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][#C] | c14ccc7cc1.N15CCN6CC1.CCCC3.O34.C57.C6C |
CHEMBL1309390 | CC(C)CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | c15ccccc1F.CC(C)CC2=O.C34C(Cl)(Cl)Cl.N23.N45 |
CHEMBL1309391 | Cc1ccc(-n2ncc3c2CCCC3NC(=O)c2ocnc2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][O][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch2][C] | n16ncc2c1CCCC2N4.Cc1ccc6cc1C.c15ocnc1C.C45=O |
CHEMBL1309392 | Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][S][Ring2][Ring1][Ring2] | C167CCOCC1.Cc1nnc5s1.c17ccccc1.C46=O.N45 |
CHEMBL1310511 | COc1ccccc1C1=Nn2c(nnc2C2CCCCC2)SC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][S][C][Ring1][#C] | c13ccccc1C1=Nn2c4nnc2SC1.C14CCCCC1.CO3 |
CHEMBL1310512 | COCC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S6(=O)(=O)c1ccc7cc1.c18ccccn1.C4C5C.C38=O.CO4.N56.N37 |
CHEMBL4942951 | CCCCOCC(=O)N1CCCC2CN(C)CCC21 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][Ring1][O] | N13CCCC2CN(C)CCC21.CCCC4.C5C3=O.O45 |
CHEMBL4942952 | O=S1(=O)C[C@@H]2[C@H](C1)N(Cc1ccccc1)CCN2Cc1ccc(CO)o1 | [O][=S][=Branch1][C][=O][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=C][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1] | O=S1(=O)CC2C(C1)N4CCN23.c17ccccc1.c15ccc6o1.C37.C45.C6O |
CHEMBL4942953 | COC(=O)NC(C(=O)N1CCCC(CNC(=O)c2ccncc2Cl)C1)C(C)C | [C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][C][Ring1][P][C][Branch1][C][C][C] | C7(C5=O)C(C)C.N15CCCC%10C1.c19ccncc1Cl.C34=O.C69=O.CO3.N47.C8%10.N68 |
CHEMBL4942954 | C[C@@H](CN1CC2(CCN(CCOCCO)CC2)OC1=O)c1ccccc1 | [C][C@@H1][Branch2][Ring1][O][C][N][C][C][Branch1][S][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N][O][C][Ring1][S][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16CC2(CCN5CC2)OC1=O.c17ccccc1.CC7C6.C5C3.C4CO.O34 |
CHEMBL4942955 | CC(C)CN(CCC(=O)NC(C)C)c1nc(-c2ccco2)nc2ccccc12 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c17nc8nc2ccccc12.C5CC3=O.c18ccco1.CC(C)C4.N457.C6(C)C.N36 |
CHEMBL4942956 | Cc1cnc(NC(=O)N2CCC3CCC(C2)N3C(C)C)s1 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][Ring2] | N15CCC2CCC(C1)N26.Cc1cnc7s1.C45=O.C6(C)C.N47 |
CHEMBL4942957 | C[C@H](OCC1CC1)C(=O)NCCNC(=O)Cc1ccccc1 | [C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc1.CC4C2=O.C3(=O)C9.C18CC1.C6C7.O45.C58.N26.N37 |
CHEMBL4942958 | CC(C)NC(=O)[C@@H]1COC2(CCN(C(=O)c3cccs3)CC2)N1C(=O)c1ccc(F)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][N][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C18COC2(CCN5CC2)N16.c1%10ccc(F)cc1.c19cccs1.CC7C.C48=O.C59=O.C6%10=O.N47 |
CHEMBL1310513 | Cc1c(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cccc1C(=O)O | [C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O] | Cc1c4cccc15.c16ccccc1.c17ccccc1.N4C(=S)N3.C3(=O)C67.C5(=O)O |
CHEMBL1310515 | CC(=O)Nc1ccc2nc(SCC(=O)NCCOc3ccccc3)sc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1%10ccc2nc%11sc2c1.c17ccccc1.C9C5=O.CC4=O.C8C6.N4%10.S9%11.N58.O67 |
CHEMBL1310516 | CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1 | [C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc3cc1.C16CCCCC1.O3C(F)(F)F.C4C2=O.CN46.N25 |
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