ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943920 | O=C([C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1)N1Cc2ccccc2C1 | [O][=C][Branch2][Ring1][S][C@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N14Cc2ccccc2C1.C17CCCN6C1.C16CCN5CC1.c18ccncc1.O=C47.C58 |
CHEMBL4943921 | CCOC(=O)N1CCN(c2nc3ccc(C)cc3cc2CN[C@@H](C)COC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][N][C@@H1][Branch1][C][C][C][O][C][C][C][Ring2][Ring1][Branch2] | c1%10nc2ccc(C)cc2cc1%11.N15CCN%10CC1.C9(C)C7.C45=O.CC6.O46.C8%11.N89.O7C |
CHEMBL1371381 | CC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2 | [C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | [N+]123CCC(CC1)C4C2.c15ccccc1.c16ccccc1.C456O.CC3 |
CHEMBL1371382 | COC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccc(Br)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C3(=O)C1=C(C)N4C(=O)NC16.c16ccc(Br)cc1.C15CC1.CO3.C45 |
CHEMBL1371383 | CCOC(=O)c1sc(-c2ccccc2)cc1N | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][N] | c15sc6cc1N.c16ccccc1.C35=O.CC4.O34 |
CHEMBL1371400 | CC(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | n15c(=O)c2c(nc3n2CCCN34)n(C)c1=O.c16ccccc1.CC(C)C5.C46 |
CHEMBL1371401 | CCc1nc(C)cn1S(=O)(=O)c1cc(Cl)c(OC)cc1Cl | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl] | c13nc(C)cn1S(=O)(=O)c1cc(Cl)c2cc1Cl.CC3.O2C |
CHEMBL4943929 | CC(C)c1cc(-c2nc(-c3cn4ccccc4n3)no2)on1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][O][Ring1][=C][O][N][=Ring2][Ring1][Ring1] | c17cn2ccccc2n1.c15cc6on1.c16nc7no1.CC5C |
CHEMBL4943930 | Cc1noc(C(C)(C)NC(=O)Nc2ccnn2[C@@H](C)CC(C)C)n1 | [C][C][=N][O][C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | Cc1noc8n1.c16ccnn17.C7(C)CC(C)C.C58(C)C.C34=O.N35.N46 |
CHEMBL1371403 | Cc1ccccc1Nc1cc(C(=O)NC2CCC(C)CC2)c2ccccc2n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c14cc7c2ccccc2n1.Cc1ccccc15.C16CCC(C)CC1.C37=O.N45.N36 |
CHEMBL4943941 | Cc1csc(C(NC(C)CC2CC2)C2CC2)n1 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][Branch1][N][N][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=N][Ring1][S] | Cc1csc5n1.C4(C)C7.C356.C17CC1.C16CC1.N34 |
CHEMBL4943942 | CCn1nc(C)c(CNC(=O)[C@@H](CC2CCC2)NC(C)=O)n1 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][Branch1][C][C][=O][=N][Ring2][Ring1][Ring2] | n17nc8c(C)n1.C3(=O)C6C9.C19CCC1.C4(C)=O.CC7.C58.N35.N46 |
CHEMBL4943943 | OCc1ccc(-c2ncnn2-c2ccc3c(c2)CCC3)o1 | [O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c15ccc2c(c1)CCC2.c14ccc6o1.c16ncnn15.OC4 |
CHEMBL4943944 | CCc1cnccc1C(=O)N(CC1CCCCC1)c1ccccn1 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17cnccc15.C16CCCCC1.c14ccccn1.C25=O.N234.CC7.C36 |
CHEMBL1364190 | CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring1][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1][=S] | N17C(=O)C=5C(=O)NC1=S.c16ccccc17.C=5c1ccc4o1.N14CCN(C)CC1.CC6 |
CHEMBL1364191 | O=C(O)CCCCCNc1nc(O)c2c(ncn2Cc2ccccc2)n1 | [O][=C][Branch1][C][O][C][C][C][C][C][N][C][=N][C][Branch1][C][O][=C][C][Branch1][#C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c14nc(O)c2c(ncn25)n1.O=C(O)CCCCC3.c16ccccc1.N34.C56 |
CHEMBL1364316 | CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCOCC1 | [C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(Br)cc1.N13CCOCC1.CC2C35.c15cccs1.N24 |
CHEMBL4943964 | Cc1ccc2c(c1)c(CNC(=O)[C@@H]1CC=CCC1)nn2C | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=N][N][Ring1][S][C] | Cc1ccc2c(c1)c6nn2C.C15CC=CCC1.C35=O.C46.N34 |
CHEMBL4943965 | Cc1noc(-c2c(C)[nH]c(C)c2S(=O)(=O)Nc2ccc(C(C)C)cc2)n1 | [C][C][=N][O][C][Branch2][Ring2][Branch1][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch2] | c16c(C)[nH]c(C)c1S3(=O)=O.c14ccc5cc1.Cc1noc6n1.C5(C)C.N34 |
CHEMBL4943966 | Cc1nc(N(C)C)ncc1-c1nc(-c2ccco2)nn1CCO | [C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][O] | Cc1nc3ncc16.c16nc5nn14.c15ccco1.N3(C)C.C4CO |
CHEMBL4943967 | CC(Cc1cccc(F)c1)C(=O)N1CCC2(CCOCC2)C1C | [C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C] | N13CCC2(CCOCC2)C1C.c14cccc(F)c1.CC(C4)C3=O |
CHEMBL4943968 | O=C(c1cnccn1)N1CCOc2ccc(N3CCOCC3)cc2C1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P] | N14CCOc2ccc5cc2C1.c16cnccn1.N15CCOCC1.O=C46 |
CHEMBL4943969 | O=C(NCCc1ccc(F)cc1)c1cnn2c1OCCC2 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1] | c15cnn2c1OCCC2.c16ccc(F)cc1.O=C35.C4C6.N34 |
CHEMBL4943970 | CC(C)N(Cc1nccn1C)C(=O)c1cn(CC2CCCCC2)nn1 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][N] | c18nccn1C.c16cn7nn1.C19CCCCC1.CC4C.N345.C36=O.C58.C79 |
CHEMBL4943971 | CCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CC)c2ccccc2c1=O | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15nc2ccccc2c(=O)n1NC3=O.c13c(O)n4c2ccccc2c1=O.CC5.C4C |
CHEMBL4943972 | CC(C)(C)n1ncn(Cc2csc(C3CC3)n2)c1=O | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][Branch1][S][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=C][=O] | n14ncn5c1=O.c16csc7n1.CC4(C)C.C17CC1.C56 |
CHEMBL1364317 | COC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring1] | c17cc6cc9c1.c18ccoc1C.C37=O.C58=O.C49=O.CO3.N56.O4C |
CHEMBL1364446 | COc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(OC)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=S][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | N7C(=S)N1CCC8CC1.c15ccc7cc1.c19ccc6cc1.C49=O.CO5.N48.O6C |
CHEMBL1364447 | CCCCCCOC(=O)/C=C/c1c(C)nc(O)nc1O | [C][C][C][C][C][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][C][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][O] | C=4c1c(C)nc(O)nc1O.CCCCCC3.C2(=O)C=4.O23 |
CHEMBL1364448 | O=C(OCc1cc2ccccc2nc1O)c1ccco1 | [O][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][O][C][=C][C][=C][O][Ring1][Branch1] | c16cc2ccccc2nc1O.c15ccco1.O=C35.O34.C46 |
CHEMBL4943986 | FC(F)(F)Cn1ncnc1CCCn1cccn1 | [F][C][Branch1][C][F][Branch1][C][F][C][N][N][=C][N][=C][Ring1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | n12ncnc14.FC(F)(F)C2.n13cccn1.C4CC3 |
CHEMBL1364450 | CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | n17cnc2cc5ccc21.c16cccs1.CC7(C)C.C46=O.N45 |
CHEMBL1364570 | CCCc1c(O)nc(SCCN(CC)CC)n(C(=O)c2ccccc2)c1=O | [C][C][C][C][=C][Branch1][C][O][N][=C][Branch1][O][S][C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | c18c(O)nc9n(C7=O)c1=O.c17ccccc1.CCC8.C6C3.N345.S69.C4C.C5C |
CHEMBL1364571 | CCc1ccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)c3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][C][=Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][C][=C][Ring2][R... | n1%11cnc2sc(C)c(S8(=O)=O)c2c1=O.c1%12ccc9cc1.N18CCN%10CC1.c1%10ccccc17.C6(=O)C%11.CC%12.N69.O7C |
CHEMBL1364572 | NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Ring1][S][N] | c16sc2nccc4c2c1N.c15ccccc1.NC6=O.N45 |
CHEMBL1364573 | Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][S][C][=C][Branch1][=Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#Branch2] | c14sc2c(c13)CCCC2.Cc1ccc(C)n14.C3(=O)O |
CHEMBL1364574 | O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NCCCc1ccccc1 | [O][=C][Branch2][Ring1][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc16.c17ccccc1.O=C2CC3.C6(F)(F)F.C4CC7.N35.N24 |
CHEMBL1364575 | CC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C(C)(C)O | [C][C][Branch1][C][C][Branch1][C][O][C][NH1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][=N][C][Branch1][C][C][Branch1][C][C][O] | c13[nH]c2ccc4cc2c15.CC3(C)O.C4(F)(F)F.C5(C)(C)O |
CHEMBL1364576 | O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(Cc2ccccc2)CC1 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | O=C3CCCN1C(=O)CSc2ncccc21.N13CCN4CC1.c15ccccc1.C45 |
CHEMBL1364577 | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][=N] | S8(=O)(=O)c1cccc%10c1.c1%11nc2ccc(C)cc2s1.c19ccc%11cc1.C7C6=O.C5%10=O.CN8.O57.N69 |
CHEMBL4944042 | O=C(NC1CCC(F)(F)CC1)C1CCC1 | [O][=C][Branch1][S][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C][C][C][Ring1][Ring2] | C13CCC(F)(F)CC1.C14CCC1.O=C24.N23 |
CHEMBL4944043 | COc1cc(C)ccc1S(=O)(=O)N1CCCN(Cc2ccncc2)CC1 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | c13cc(C)ccc1S5(=O)=O.N15CCCN4CC1.c16ccncc1.CO3.C46 |
CHEMBL4944044 | COc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc2c1OC(C)C2 | [C][O][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][C][C][Ring1][=Branch1] | c17cc9cc2c1OC(C)C2.c18ccc2c(c1)OCCO2.C6(C)C5=O.C49=O.CO7.O46.N58 |
CHEMBL4944045 | O=C(NCc1cccnc1-n1ccnc1)c1ccccc1Cl | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15cccnc16.c14ccccc1Cl.n16ccnc1.O=C24.N23.C35 |
CHEMBL1308253 | CCOc1ccc(-c2csc(Cn3c(CN4CCN(C)CC4)nc4ccccc4c3=O)n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][S][C][Branch2][Ring1][S][C][N][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | n18c%10nc2ccccc2c1=O.c16ccc%11cc1.N17CCN(C)CC1.c1%11csc9n1.CC5.O56.C89.C7%10 |
CHEMBL1308254 | Cc1cc(C)cc(C(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][S] | Cc1cc8cc(C)c1.N15CCN7CC1.c19ccccc1.c1%10ccccc1.C6C5=O.C48=O.C79%10.N46 |
CHEMBL1308255 | O=C(/C=C/c1cn(CC(O)CN2CCCCCC2)c2ccccc12)c1cccs1 | [O][=C][Branch2][Ring2][C][/C][=C][/C][=C][N][Branch1][S][C][C][Branch1][C][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | C=5c1cn6c2ccccc12.N13CCCCCC1.C6C(O)C3.c14cccs1.O=C4C=5 |
CHEMBL4944083 | CC1=C(c2ccccc2)[C@H]1C(=O)NCc1cc(C2CC2)on1 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | CC1=C(c2ccccc2)C15.c16cc7on1.C35=O.C17CC1.N34.C46 |
CHEMBL4944089 | COc1cc([C@H](C)N)ccc1OCC(F)(F)F | [C][O][C][=C][C][Branch1][=Branch1][C@H1][Branch1][C][C][N][=C][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F] | c13cc5ccc14.C2C(F)(F)F.C5(C)N.CO3.O24 |
CHEMBL4944090 | O=C(c1coc2ccccc12)N1CCN(C2CCCCC2)CC1 | [O][=C][Branch1][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | c15coc2ccccc12.N13CCN4CC1.C14CCCCC1.O=C35 |
CHEMBL1308383 | COc1ccc(C2c3c(ncn(CCCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=N][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring2][Ring1][N][C][=C][Ring2][Ring2][C][O][C] | c15ccc(C2c3c(ncn8c3=N)Oc3ccc4ccccc4c32)cc16.N17CCOCC1.C8CC7.CO5.O6C |
CHEMBL1308384 | O=C(NN1CCOCC1)c1cccc(COc2cccc(Br)c2)c1 | [O][=C][Branch1][#Branch2][N][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C] | O=C5NN1CCOCC1.c15cccc6c1.c14cccc(Br)c1.C36.O34 |
CHEMBL1308385 | CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 | [C][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][P] | c15ccc(O)cc1Cl.c16ccc4cc1.CCC6.C35=O.O34 |
CHEMBL1308386 | Cc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)n1-c1cccnc1 | [C][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(C=4)c(C)n17.C1=4SC(=S)N5C1=O.c17cccnc1.c16ccco1.C56 |
CHEMBL1310185 | COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccc(OC)c(OC)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][R... | c17ccc%11c%12c1.c1%10ccc4cc1.c15cccs1.C%147C9=O.C16CCCO1.C3(=O)C%13.N3%144.C85=O.CO%10.N8%13.N9%15.C%156.O%11C.O%12C |
CHEMBL4944124 | COC1(C)CN(c2ccnc(CO)c2)C1 | [C][O][C][Branch1][C][C][C][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Ring1][=N] | c14ccnc5c1.C13(C)CN4C1.CO3.C5O |
CHEMBL1310186 | O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC(O)CC1 | [O][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][P][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][N][=Ring1][P][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c16ccc2ncccc2c1.N14CCC(O)CC1.c17cc8on1.O=C47.C58.O56 |
CHEMBL1310187 | COc1cc(CC(=O)NCCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC | [C][O][C][=C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][=N][O][C] | c16cc%10c([N+](=O)[O-])cc18.c1%11ccc7cc1.c1%12ccccc1.C%10C4=O.C9C%11.CO6.N49.O57.C5%12.O8C |
CHEMBL1310198 | Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCC3 | [C][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Branch1][=Branch2][S][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1][C][C][C][Ring1][Branch2] | Cc1nc5c2c3c(sc2n1)CCC3.N15CCN4CC1.c16ccco1.C46=O |
CHEMBL4944178 | O=C(NCc1noc2c1CCCC2)NC[C@H]1CCCC1(F)F | [O][=C][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] | c17noc2c1CCCC2.C18CCCC1(F)F.O=C34.N35.C57.N46.C68 |
CHEMBL4944179 | O=C(c1sc2ccccc2c1Cl)n1nnc2ccccc21 | [O][=C][Branch1][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3n1nnc2ccccc21.c13sc2ccccc2c1Cl |
CHEMBL4944180 | CC(=O)c1cc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)n(C)c1 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=C][C][N][C][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][C][Ring1][#C][N][Branch1][C][C][C][=Ring2][Ring1][=Branch1] | N15CCC2(CCC(=O)N8C2)CC1.c16cc7n(C)c1.CC6=O.C18CC1.C57 |
CHEMBL4944181 | Cc1noc(C)c1[C@@H](C)CNc1cc(C#N)ccn1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2] | c13cc(C#N)ccn1.Cc1noc(C)c14.C4(C)C2.N23 |
CHEMBL1310200 | Cc1nc2cc(C(=O)N3CCc4ccccc43)ccc2n1-c1ccc(F)c(F)c1 | [C][C][=N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1nc2cc6ccc2n17.N15CCc2ccccc21.c17ccc(F)c(F)c1.C56=O |
CHEMBL1306049 | CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCc3cccnc3)c12 | [C][C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] | c18cc(=O)oc2cc(C)cc6c12.c19cccnc1.CCCC8.C5C4=O.O56.N47.C79 |
CHEMBL1306174 | CCOc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | c1%11cc(S8(=O)=O)ccc19.c17ccc%10cc1.N18CCCCC1.N19CCOCC1.C%10(=O)C6.C4%11=O.CC5.O57.O46 |
CHEMBL1306176 | Fc1ccccc1/C=C1\CCCC2=C1Nc1nnnn1C2c1ccccc1F | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\C][C][C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C1=3CCCC2=C1Nc1nnnn1C2c1ccccc1F.Fc1ccccc1C=3 |
CHEMBL4944233 | O=S(=O)(NC1CC(c2ccc(F)c(Cl)c2)C1)C1CC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][N][C][C][C][Ring1][Ring1] | c15ccc(F)c(Cl)c1.O=S3(=O)C1CC1.C14CC5C1.N34 |
CHEMBL4944234 | O=C(NCCC1=CCCCC1)c1coc(NC(=O)c2cnccn2)n1 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | C5CC1=CCCCC1.c17coc6n1.c18cnccn1.O=C37.C48=O.N35.N46 |
CHEMBL4944235 | Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring2][C] | Cc1ccc(S(=O)(=O)C6C#N)cc1.c16nc2ccccc2nc14.N14CCN5CC1.c15ccccc1 |
CHEMBL4944236 | CC(C)CCN(C(=O)CN(C)S(C)(=O)=O)C1CCCC1 | [C][C][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][C][C][Ring1][Branch1] | CC(C)CC3.C16CCCC1.C2(=O)C4.S5(C)(=O)=O.N236.N45C |
CHEMBL4944237 | O=C(CCC(=O)c1ccccc1)NCC#CCOc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C2CCC6=O.c14cccc7c1.c16ccccc1.C5C#CC3.C7(F)(F)F.N25.O34 |
CHEMBL1306178 | CCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C | [C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | C14(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C.CCC3=O.N34 |
CHEMBL1306179 | COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3c(c2)OCCO3)C1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P] | c18ccc2c(c1)OCCO2.c14ccc(F)cc17.C16CCCN5C1.C67=O.CO4.C58 |
CHEMBL1306180 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc2n(c1=O)CCS2 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1] | c16cnc2n(c1=O)CCS2.c15ccc4cc1.O4C(F)(F)F.O=C36.N35 |
CHEMBL515922 | COc1ccc2nc(Nc3nc(O)c4c(C)cc(N)cc4n3)nc(C)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][O][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N][Ring1][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c17nc(O)c2c(C)cc(N)cc2n1.c15ccc2nc6nc(C)c2c1.CO5.N67 |
CHEMBL517105 | O=C(/C=C/c1ccccc1)OCCn1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][=N][Ring2][Ring1][Ring1] | C=8c1ccc(O)c(O)c1.C=7c1ccccc1.n19cc%10nn1.O=C3C=7.C4(=O)C=8.C5C9.O35.C6%10.O46 |
CHEMBL517393 | COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCNCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][C][N][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] | c18c%10cccc1%11.c16cccc%12c1.C19%12CCNCC1.C45=O.C%10(C)C.C%11(C)C.CO6.C79.N47.N58 |
CHEMBL4944287 | CC(=O)Nc1cccc(-c2c(C)n(C)c(=O)n(C)c2=O)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Ring1][P] | c15c(C)n(C)c(=O)n(C)c1=O.c14cccc5c1.CC3=O.N34 |
CHEMBL4944288 | Cc1cc(=O)c2c(n1Cc1ccccc1)CC(C)(C)CC2=O | [C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=N][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S][=O] | Cc1cc(=O)c2c(n13)CC(C)(C)CC2=O.c14ccccc1.C34 |
CHEMBL4944289 | COc1ccccc1OC1(C(=O)O)CCN(c2ncnc3ccsc23)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][=C][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C] | c17ncnc2ccsc12.C148CCN7CC1.c15ccccc16.C8(=O)O.CO5.O46 |
CHEMBL4944290 | COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | C4(=O)CN1C(=O)C2CCCC2=Nc2ccccc21.c15ccc6cc1.CO5.N46 |
CHEMBL4944291 | CS(=O)(=O)[C@@H]1C[C@@]1(C#N)COc1ccc(F)cc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C@@][Ring1][Ring1][Branch1][Ring1][C][#N][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | CS(=O)(=O)C1CC14C#N.c13ccc(F)cc1F.C24.O23 |
CHEMBL4944292 | O=C(NCc1ccon1)c1cccc(S(=O)(=O)N[C@H]2CCOC2)c1 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][#C] | c17cccc(S5(=O)=O)c1.c18ccon1.C16CCOC1.O=C37.N34.C48.N56 |
CHEMBL4944293 | O=C(CCc1cccc(F)c1F)N(CC(F)(F)F)c1ccccn1 | [O][=C][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cccc(F)c1F.c14ccccn1.O=C2CC5.C3C(F)(F)F.N234 |
CHEMBL1207083 | CC(C)CC(CS)C(=O)Nc1cccc(S(=O)(=O)O)c1 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2] | c13cccc(S(=O)(=O)O)c1.CC(C)CC(CS)C2=O.N23 |
CHEMBL1308391 | O=C(Nc1ccccc1)c1cc(-c2ccccc2Cl)no1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N] | c16ccccc1Cl.c14ccccc1.c15cc6no1.O=C35.N34 |
CHEMBL1308392 | CCOC(=O)N1CCC(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch2] | S8(=O)(=O)c1ccc(F)cc1.C6(=O)C1=CCN8CC1.N15CCC9CC1.C45=O.CC7.O47.N69 |
CHEMBL1308393 | COc1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][O][C] | n17c9nc2nc3ccccc3nc21.c15ccc8cc16.c19ccco1.C8C7.CO5.O6C |
CHEMBL4944334 | NC(=O)C1CCCC1NC(=O)CC1CCC(C(F)(F)F)CC1 | [N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2] | C15CCC6CC1.C14CCCC13.C2(=O)C5.C6(F)(F)F.NC4=O.N23 |
CHEMBL4944335 | CCn1c(=O)c(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring2][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] | n18c(=O)c6nc2ccccc21.N16CCN4CC1.c17cccc9c1.C9(F)(F)F.C45=O.CC8.N57 |
CHEMBL1308395 | O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | O=C1c2cccnc2C(=O)N16.c17ccc(S4(=O)=O)cc1.N14CCN5CC1.c15ccc(Cl)cc1.C67 |
CHEMBL1308396 | COc1ccccc1-c1nc(-c2ccccc2)nc(O)c1C#N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][O][=C][Ring1][=N][C][#N] | c14nc5nc(O)c1C#N.c13ccccc14.c15ccccc1.CO3 |
CHEMBL1308397 | CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)COc1ccccc1F | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18cc(Cl)ccc1C.c15ccccc1F.C7C2=O.C3(=O)C4.N367.CC6.N28.O45 |
CHEMBL4944393 | CC[C@@H](CO)NCc1c(F)cccc1Cl | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.CCC2CO.N23.C34 |
CHEMBL4944394 | O=C(c1ccc2ccccc2n1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2ccccc2n1.c15ccc2c(c1)OCCO2.N13CCCC15.O=C34 |
CHEMBL4944395 | O=C(c1cnc2[nH]c(=O)[nH]c2c1)N1C2CCC1CC(Cc1ccccc1)C2 | [O][=C][Branch1][P][C][=C][N][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c14cnc2[nH]c(=O)[nH]c2c1.N13C2CCC1CC5C2.c16ccccc1.O=C34.C56 |
CHEMBL4944396 | O=C(Cn1cnc2ccccc21)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][C][C][Ring2][Ring1][C] | n14cnc2ccccc21.N16CC(=O)N5C1=O.N13CCC6CC1.C5C(F)(F)F.O=C3C4 |
CHEMBL4944397 | COC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)(C)C | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C5C(C)(C)C.c16ccccc1.C34=O.CO2.N35.N46 |
CHEMBL4944398 | CCOC1CC(CCNC(=O)NC2CC(C)C2)C1 | [C][C][O][C][C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][Ring1][#C] | C16CC9C1.C18CC(C)C1.C9C7.C34=O.CC5.O56.N37.N48 |
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