ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942404 | CN(C)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][C][=C][Ring1][P] | c15ccc6cc1.C17CN4C1.S4(C)(=O)=O.CN5C.C37=O.N36 |
CHEMBL1364424 | CCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1 | [C][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][N][=C][Branch1][Ring1][N][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2][C][O][Ring2][Ring1][C] | C14(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1.CC4 |
CHEMBL1365739 | CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | n17c(=O)cc5c2ccccc21.c16ccccc1C#N.C4C3=O.CC7.O45.N36 |
CHEMBL4942459 | CNCc1cccc(NC(=O)c2ccc(C)nc2C2CC2)c1 | [C][N][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c16ccc(C)nc18.c17cccc5c1.C36=O.C18CC1.CN4.C47.N35 |
CHEMBL4942460 | O=C(Nc1cccnc1-n1cc(Br)cn1)C1Oc2ccccc2O1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C15Oc2ccccc2O1.c14cccnc16.n16cc(Br)cn1.O=C35.N34 |
CHEMBL4942461 | CN(C(=O)NC1CCCC1)c1nc2c(s1)CN(Cc1ccccc1)C2=O | [C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15nc2c(s1)CN7C2=O.c18ccccc1.C16CCCC1.CN35.C34=O.N46.C78 |
CHEMBL1365864 | COc1ccccc1C1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch2][Ring1][Branch2][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | C15CC(=O)n2c(nc6c27)S1.c14ccccc15.c16ccccc1.c17ccccc1.CO4 |
CHEMBL1365866 | COc1cc(OC)cc(N2CC(C)(C)C2=O)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring1][#C] | c13cc4cc5c1.N15CC(C)(C)C1=O.CO3.O4C |
CHEMBL1365867 | Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCCN1CCCC1 | [C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1] | Cc1oc7nc16.c17ccc(Cl)cc1.C6[S+]([O-])CC3=O.N15CCCC1.C4C5.N34 |
CHEMBL4942487 | Nc1cc(-c2ccc(Br)o2)ncn1 | [N][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=N][C][=N][Ring1][N] | Nc1cc3ncn1.c13ccc(Br)o1 |
CHEMBL4942488 | C[C@@H](CNC(=O)c1cccnc1O)N1CCOCC1 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][C][C][O][C][C][Ring1][=Branch1] | c15cccnc1O.N13CCOCC1.CC3C4.C25=O.N24 |
CHEMBL4942489 | Cc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)s1 | [C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][S][Ring2][Ring1][#Branch1] | Cc1ccc(S5(=O)=O)s1.c16ccc7cc1.c17ccsc1.C4C6O.N45 |
CHEMBL4942490 | O=C(C1CC1c1cccc2ccccc12)N1CCC2(CC1)OCCO2 | [O][=C][Branch2][Ring1][Ring2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15cccc2ccccc12.N13CCC2(CC1)OCCO2.C14CC15.O=C34 |
CHEMBL4942491 | Cc1nscc1C(=O)OCc1nc2ccc(F)cc2o1 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c16nc2ccc(F)cc2o1.Cc1nscc15.C35=O.O34.C46 |
CHEMBL1365869 | Cc1cc(NS(=O)(=O)c2ccccc2)n(-c2ccccc2)n1 | [C][C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | S3(=O)(=O)c1ccccc1.Cc1cc4n5n1.c15ccccc1.N34 |
CHEMBL1877104 | COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | c14ccc7cc1.c18cccnc1.C5(C)C3=O.S6(C)(=O)=O.N567.CO4.N38 |
CHEMBL1877106 | O=C(COc1ccccc1Cl)N1CCNC1=O | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][C][Ring1][Branch1][=O] | c14ccccc1Cl.N12CCNC1=O.O=C2C3.O34 |
CHEMBL1367174 | CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | [C][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][#C] | S3(=O)(=O)c1ccc(Cl)s1.CC1CCN3CC1 |
CHEMBL1367176 | O=C(CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccco1 | [O][=C][Branch2][Ring2][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | O=C3CC1(O)C(=O)N(C4)c2ccccc21.c14ccccc1Cl.c13ccco1 |
CHEMBL1367177 | Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1 | [C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2c5c(C)[nH]c2c1.N14CCCCC1.C5(=O)C4 |
CHEMBL1367178 | CCCN1C=CC(=CC=C(C#N)C#N)C=C1 | [C][C][C][N][C][=C][C][=Branch1][#Branch2][=C][C][=C][Branch1][Ring1][C][#N][C][#N][C][=C][Ring1][=N] | N12C=CC=3C=C1.C=4(C#N)C#N.CCC2.C=3C=4 |
CHEMBL1367179 | COC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O | [C][O][C][=Branch1][C][=O][C][N][N][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Ring1][#Branch2][C][Ring1][=C][=O] | n15ncc2c3ccccc3n(C)c2c1=O.C4(=O)C5.CO4 |
CHEMBL1367180 | N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | [N][#C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring1][#C] | c16ccc2c(c1)OCCO2.c15nc6cs1.N#CCC4=O.N45 |
CHEMBL1368789 | O=C(CCc1ccccc1)NCCc1csc(-c2cccc(F)c2)n1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N] | c17cccc(F)c1.c16ccccc1.c15csc7n1.O=C3CC6.C4C5.N34 |
CHEMBL1368790 | O=C(O)CC(Cn1cnnn1)c1ccccc1 | [O][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(O)CC3C2.c13ccccc1.n12cnnn1 |
CHEMBL1368791 | CSc1ccc(C(=O)C2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c18ccc2c(c1)OCO2.c19ccc7cc1.C16CCCN5C1.C67=O.C58=O.CS9 |
CHEMBL1368919 | O=C(NCc1cccc(Cl)c1)c1ccc2nc(N3CCOCC3)sc2c1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][O][=C][Ring1][#C] | c17ccc2nc6sc2c1.c18cccc(Cl)c1.N16CCOCC1.O=C47.N45.C58 |
CHEMBL1368920 | CCCCN(C(=O)CN1C(=O)C2CCCCC2C1=O)c1c(N)n(CCCC)c(=O)[nH]c1=O | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Branch1][C][N][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][N][=O] | N17C(=O)C2CCCCC2C1=O.c15c(N)n6c(=O)[nH]c1=O.CCCC4.C3(=O)C7.C6CCC.N345 |
CHEMBL1368921 | CSc1nccn1CC(=O)Nc1ccc(F)cc1 | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c15nccn14.C4C2=O.CS5.N23 |
CHEMBL1368922 | COc1cc2c(cc1NC(=O)COc1cc(C)cc(C)c1)oc1ccccc12 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | c15cc2c(cc17)oc1ccccc12.c16cc(C)cc(C)c1.C3(=O)C4.CO5.N37.O46 |
CHEMBL4942722 | Cc1oncc1C(=O)NCCn1ccnc1-c1ncccn1 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | Cc1oncc14.n15ccnc16.c16ncccn1.C24=O.C3C5.N23 |
CHEMBL4942723 | CCCN1C(=O)N[C@@H](Cc2ncnn2Cc2ccc(OC)cc2)C1=O | [C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O] | N15C(=O)NC6C1=O.c18ccc3cc1.c17ncnn14.CCC5.C67.C48.O3C |
CHEMBL4942724 | Cc1nc([C@H](C)N(C)C(=O)c2cn(Cc3ccc(Cl)cc3)nn2)c(C)s1 | [C][C][=N][C][Branch2][Ring2][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][=N][=C][Branch1][C][C][S][Ring2][Ring1][=Branch2] | Cc1nc8c(C)s1.c19ccc(Cl)cc1.c16cn7nn1.C58C.N45C.C46=O.C79 |
CHEMBL4942725 | CCCC1(CCC)CCCN1C(=O)CCc1ccnc(C)n1 | [C][C][C][C][Branch1][Ring2][C][C][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1] | C134CCCN12.c15ccnc(C)n1.C2(=O)CC5.CCC3.C4CC |
CHEMBL4942726 | Cc1cc(C)c(C(=O)NCC2=CCCN([C@@H]3C=CCCC3)C2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][C][N][Branch1][=Branch2][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c7c(C)c1.C5C1=CCCN6C1.C16C=CCCC1.C47=O.N45 |
CHEMBL1370762 | CC(C)CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c17ccc2c(c1)OCO2.N15CCN6CC1.CC(C)CC3=O.c16ccccc1.C4C57.N34 |
CHEMBL1370763 | Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(C)(C2CC2)C1=O | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O] | N15C(=O)NC6(C)C1=O.Cc1ccc(Cl)cc14.C3(=O)C5.C16CC1.N34 |
CHEMBL1370764 | CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | S4(=O)(=O)c1ccc6cc1.c15ccccc1.N16CCCC1=O.CN34.C35 |
CHEMBL4942812 | COc1cc(OC)nc(NS(=O)(=O)c2c(C)nn(C)c2C)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | S5(=O)(=O)c1c(C)nn(C)c1C.c13cc4nc6n1.CO3.O4C.N56 |
CHEMBL4942813 | CN1CCN([C@H]2COC[C@@H]2NC(=O)c2ccc(F)cc2)CC1 | [C][N][C][C][N][Branch2][Ring1][Branch2][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | CN1CCN4CC1.c16ccc(F)cc1.C14COCC15.C36=O.N35 |
CHEMBL4942814 | Cc1cccc(Cl)c1NC(=O)N1CCC[C@@H]1CN1CCOCC1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cccc(Cl)c15.N13CCCC16.N14CCOCC1.C23=O.N25.C46 |
CHEMBL4942815 | C[C@@H]1CN(CCCNC(=O)c2cccc(-c3cccc(C#N)n3)c2)C[C@H](C)O1 | [C][C@@H1][C][N][Branch2][Ring1][#C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][=C][Ring1][=C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][O] | CC1CN5CC(C)O1.c18cccc(C#N)n1.c17cccc8c1.C5CC6.C47=O.N46 |
CHEMBL1370765 | CC(C)CCn1nc(C(=O)OC(C)C(=O)NC(N)=O)c2ccccc2c1=O | [C][C][Branch1][C][C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | n18nc7c2ccccc2c1=O.CC(C)CC8.C6(C)C4=O.C37=O.C5(N)=O.O36.N45 |
CHEMBL1370767 | C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1 | [C][=C][C][N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][N][=C][Ring2][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | n18c9nnc1%10.c16ccc7cc1.N17CCOCC1.c1%10ccncc1.C5C4=O.C=CC8.S59.N46 |
CHEMBL4942860 | CCNC(=O)c1ccc(NCc2cncc(OC)c2C)cc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=C][Ring1][P] | c19cncc4c1C.c18ccc7cc1.C38=O.CC5.N35.N67.C69.O4C |
CHEMBL4942861 | Cc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2N)cc1F | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=N][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][Ring1][N][C][=C][Ring2][Ring1][#Branch2][F] | c18ccc2c(c1)OCO2.Cc1ccc6cc1F.n16nnc7c1N.c17nc8cs1 |
CHEMBL4942862 | COCCC1(CNC(=O)CCC(=O)c2ccccc2)CC1 | [C][O][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C3(=O)CCC6=O.c16ccccc1.C178CC1.C4C7.CO4.C58.N35 |
CHEMBL4942863 | O=C(NC(C1CC1)C1CC1)c1coc(COc2cccc(F)c2)n1 | [O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=C][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cccc(F)c1.c17coc8n1.O=C37.C69%10.C19CC1.C1%10CC1.N36.C48.O45 |
CHEMBL4942864 | CCOC(Cn1ncc(C(=O)NCCc2ccccc2C)c1N)OCC | [C][C][O][C][Branch2][Ring1][N][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][O][C][C] | n1%10ncc9c1N.c1%11ccccc1C.C56C%10.C39=O.C8C%11.CC4.O45.N38.O67.C7C |
CHEMBL4942865 | COc1c(C)cc(C(=O)[C@H]2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)cc1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C] | c15c(C)cc7cc1C.c18c(C)nn(C)c1C.C16CCCN4C1.C4(=O)CC8.C67=O.CO5 |
CHEMBL4942866 | O=C(NCCCn1ccnc1)c1ccc(-n2cccn2)nn1 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O] | c15ccc7nn1.n16ccnc1.n17cccn1.C4CC6.O=C35.N34 |
CHEMBL1364305 | O=C(CSCc1c(Cl)cccc1Cl)NN=C1CCCC1 | [O][=C][Branch1][S][C][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][N][=C][C][C][C][C][Ring1][Branch1] | O=C(C2)NN=C1CCCC1.c14c(Cl)cccc1Cl.S23.C34 |
CHEMBL1364306 | O=C(NCc1ccccc1F)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][S][Ring1][#C][C][C][Ring2][Ring1][Branch1] | c17nn2cc%10nc2s1.c19ccccc1F.C18CCN7CC1.c1%10ccc(F)cc1.O=C58.N56.C69 |
CHEMBL1364426 | O=C1NC(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N1 | [O][=C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] | O=C1NC(=O)C=7C(=O)N1.C=7c1ccc6cc1.N14CCOCC1.C5C4=O.O56 |
CHEMBL4942930 | Cc1noc(C)c1S(=O)(=O)N(C)CCOc1ccc(Br)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1noc(C)c1S5(=O)=O.c13ccc(Br)cc1.N45C.C4C2.O23 |
CHEMBL4942932 | C[C@H]1C[C@@H](CO)CCN1C(=O)OC(C)(C)C | [C][C@H1][C][C@@H1][Branch1][Ring1][C][O][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC1CC5CCN13.C4(C)(C)C.C23=O.C5O.O24 |
CHEMBL4942933 | COc1ccc(N2C(=O)c3cc(C(C)(C)C)nn3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C@@][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] | N19C(=O)c2cc8nn2CC17C.c15ccc9cc1.C16CCCCCC1.C8(C)(C)C.C47=O.CO5.N46 |
CHEMBL4942934 | CC(C)CC(=O)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccco1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1] | N13CCC2(CC1)NC5C(=O)N24.CC(C)CC3=O.c17ccccc1.c16ccco1.C57.C46 |
CHEMBL1364427 | Cn1cnnc1SCC(=O)NC1CCCCC1 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cn1cnnc15.C14CCCCC1.C3C2=O.S35.N24 |
CHEMBL1364428 | Cc1ccc(NC(=O)C2CCC(CNC(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | C19Cc2ccccc2CN1.Cc1ccc8cc1.C1%10CCC%11CC1.C5%10=O.C69=O.N58.C7%11.N67 |
CHEMBL1364429 | CCn1cnnc1SCC(=O)NCC1COc2ccccc2O1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COc2ccccc2O1.n16cnnc18.C5C3=O.CC6.S58.N34.C47 |
CHEMBL1364430 | CN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c16cc7c2ccccc2n1.C5(C)(C)CC(C)(C)C.C3(=O)C4.CN6C.N37.N45 |
CHEMBL4942997 | COc1cc2c(cc1CN1CC=C(C)CC1)OCCCO2 | [C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][O][C][C][C][O][Ring1][P] | c13cc2c(cc15)OCCCO2.N14CC=C(C)CC1.CO3.C45 |
CHEMBL4942998 | O=C(O)C1CCCN1C(=O)COCC1CCCO1 | [O][=C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1] | C15CCCN12.C16CCCO1.C2(=O)C3.O=C5O.O34.C46 |
CHEMBL1364431 | COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | c18[nH]c2ccccc2c17.N15CCC69CC1.N16CCCCC1.C4(=O)C5.C38=O.C9(N)=O.CO3.N47 |
CHEMBL1366792 | Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring1][S][C][=C][Ring2][Ring1][S] | S7C1=Nc2ccccc2C2=NC8C(=O)N12.Cc1ccc%10cc1.c19cccs1.C8C5=O.C7%10.N56.C69 |
CHEMBL1366793 | CCc1ccc(NCc2cc3c(C)nn(-c4ccccc4)c3nc2O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][=C][Ring1][S][O][C][=C][Ring2][Ring1][=Branch2] | c18cc2c(C)nn9c2nc1O.c17ccc6cc1.c19ccccc1.CC7.N56.C58 |
CHEMBL4943078 | CN(C)S(=O)(=O)N1CCn2nc3c(c2C1)CCC3 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][N][=C][C][=Branch1][#Branch1][=C][Ring1][Branch1][C][Ring1][=Branch2][C][C][C][Ring1][#Branch1] | CN(C)S(=O)(=O)N1CCn2nc3c(c2C1)CCC3 |
CHEMBL4943079 | COC(=O)c1nccc(N2CCc3ccccc3C2)n1 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring1][S] | N15CCc2ccccc2C1.c16nccc5n1.C46=O.CO4 |
CHEMBL4943080 | Cc1cc(S(=O)(=O)N[C@H](c2cccnc2)C2CC2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc(S4(=O)=O)c(C)o1.c16cccnc1.C356.C15CC1.N34 |
CHEMBL4943081 | C[C@H]1CN(C2CCN(S(=O)(=O)c3cnoc3)CC2)CCN1c1ncc(C(F)(F)F)cc1Cl | [C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][Ring1][=C][C][C][N][Ring2][Ring1][Ring2][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | CC1CN6CCN15.S4(=O)(=O)c1cnoc1.c15ncc7cc1Cl.C16CCN4CC1.C7(F)(F)F |
CHEMBL1366794 | Cc1nc(C(F)(F)F)nc(Nc2ccc(N=Nc3ccccc3)cc2)c1C#N | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][=Branch2][C][#N] | c15ccc(N=Nc2ccccc2)cc1.Cc1nc6nc4c1C#N.C6(F)(F)F.N45 |
CHEMBL1366796 | CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | C17CCN(S(=O)(=O)N2CCCCC2)CC1.C5CC6.CC4C.C37=O.O45.N36 |
CHEMBL1366922 | CCN(CC)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)c(C)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][N][Ring1][#C][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2] | c1%10cc2c(=O)n3cccc(C)c3nc2n1C.c18ccc9c(C)c1.N678.C5%10=O.CC6.C7C.N59 |
CHEMBL1366923 | O=C(NCCN1CCCC1)C1CC(=O)N(C2CCCCC2)C1 | [O][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | C16CC(=O)N7C1.C17CCCCC1.N15CCCC1.O=C36.C4C5.N34 |
CHEMBL4943135 | c1cc(-c2ccsc2)n2ncnc2n1 | [C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=C] | c1cc3n2ncnc2n1.c13ccsc1 |
CHEMBL4943136 | O=S1(=O)CCCC[C@@H]1CNCc1cnnn1Cc1ccccc1 | [O][=S][=Branch1][C][=O][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][C][=C][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S1(=O)CCCCC15.c16cnnn14.c17ccccc1.C25.N23.C36.C47 |
CHEMBL4943137 | Cc1cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c(C)n1CCc1ccc(F)cc1 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][=N][=O][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N16C(=O)NC2(CCCCCCC2)C1=O.Cc1cc4c(C)n15.c17ccc(F)cc1.C4(=O)C6.C5C7 |
CHEMBL4943138 | CCC(CC)NC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccc(OC)cc1 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc4cc1.C17CCCC16.CCC5CC.C27=O.C38=O.N25.N36.O4C |
CHEMBL4943139 | Cc1nc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2)no1 | [C][C][=N][C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][=Branch2] | C16C(=O)NCCN15.Cc1nc7no1.c18ccccc1.C3(=O)C6.C7C4.N34.C58 |
CHEMBL4943140 | Cc1cc(C)cc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=N][N][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring2][Ring1][C][Ring1][#C][=C][Ring2][Ring1][=N] | c1%10nnc2ccc9cn12.Cc1cc7cc(C)c1.c18ccccc1.C5(=O)C%10.C69=O.N57.N68 |
CHEMBL4943141 | CCC[C@H]1CN(c2noc(-c3ccccc3)n2)C[C@@H]1N(C)C | [C][C][C][C@H1][C][N][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C@@H1][Ring1][S][N][Branch1][C][C][C] | C16CN4CC15.c14noc7n1.c17ccccc1.CCC6.N5(C)C |
CHEMBL4943142 | O=C(Cn1nnn(-c2ccc(NS(=O)(=O)c3cccnc3)cc2)c1=O)N1CCOCC1 | [O][=C][Branch2][Ring2][Branch2][C][N][N][=N][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch1][=O][N][C][C][O][C][C][Ring1][=Branch1] | S5(=O)(=O)c1cccnc1.n17nnn8c1=O.c18ccc6cc1.N14CCOCC1.O=C4C7.N56 |
CHEMBL4943143 | COCCN(CC(=O)NCCN1C(=O)Cc2ccccc21)C(=O)OC(C)(C)C | [C][O][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C%10CN1C(=O)Cc2ccccc21.C9C4=O.C7(C)(C)C.C6C8.N589.C35=O.CO6.N4%10.O37 |
CHEMBL4943144 | Cc1nc2cc(OCc3nc(C(=O)N4CCN(C)C(C)(C)C4)co3)ccc2s1 | [C][C][=N][C][=C][C][Branch2][Ring2][C][O][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][O][Ring1][S][=C][C][=C][Ring2][Ring1][Branch2][S][Ring2][Ring1][O] | Cc1nc2cc7ccc2s1.N15CCN(C)C(C)(C)C1.c19nc8co1.C58=O.O67.C69 |
CHEMBL1366924 | CCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 | [C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1] | c18cc(=O)oc2c(C)c7ccc12.N15CCC2(O)CCCCC2C1.C6C5=O.CC8.O67 |
CHEMBL1367053 | Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c19ccc2nc%11sc2c1.N17CCc2ccccc21.Cc1ccc%10cc1.C8C7=O.C6%10=O.N69.S8%11 |
CHEMBL1367054 | COCCN(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c1%10nc2cc(Cl)ccc2[nH]1.c17c(N)n8c(=O)[nH]c1=O.c19ccccc1.C3(=O)C6.C4C5.N357.CO4.S6%10.C89 |
CHEMBL4943213 | CNc1ccc(Nc2nc(C(C)C)ns2)cn1 | [C][N][C][=C][C][=C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][S][Ring1][Branch2][C][=N][Ring1][#C] | c13ccc5cn1.c14nc6ns1.C6(C)C.CN3.N45 |
CHEMBL4943214 | CC(C)NC(=O)N(C)c1ccc(OC(=O)c2cc(S(=O)(=O)NC(C)C)ccc2Cl)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Cl][C][=C][Ring2][Ring1][#Branch1] | c1%11cc(S9(=O)=O)ccc1Cl.c1%10ccc6cc1.CC7C.C45=O.N5%10C.C3%11=O.C8(C)C.N47.O36.N89 |
CHEMBL4943215 | O=C(COc1ccccc1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2] | N14CC2C3CCC(C3)C2C1.c16ccccc1.O=C4C5.O56 |
CHEMBL1367055 | Cn1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1cc5c2ccccc2c1=O.c14ccc(C#N)cc1.C35=O.N34 |
CHEMBL1367056 | COc1ccccc1C(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c1%10cc(=O)n2ccc(C)cc2n1.c16ccccc19.c18ccc7cc1.C49=O.CO6.N48.O57.C5%10 |
CHEMBL1367057 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Br)cc3)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N15CCc2cc7ccc21.c16ccc(Br)cc1.CS5(=O)=O.C47=O.N46 |
CHEMBL4943266 | COc1cc(S(=O)(=O)F)ccc1OCc1noc(C2CC2)n1 | [C][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][=C][C][=C][Ring1][#Branch2][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c14cc(S(=O)(=O)F)ccc15.c16noc7n1.C17CC1.CO4.O35.C36 |
CHEMBL4943267 | CC(C)CCNC(=O)CN1C(=O)CCn2nc(-c3cccc(Cl)c3)cc21 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][N][Ring1][P] | C4(=O)CN1C(=O)CCn2nc6cc21.c16cccc(Cl)c1.CC(C)CC5.N45 |
CHEMBL4943268 | CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CCc3ccc(C)cc3)CC2)[C@H]1OCc1ccncc1 | [C][C][=Branch1][C][=O][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][P][C@H1][Ring2][Ring1][=Branch2][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N4C1c2ccccc2C2(CCN5CC2)C17.c18ccc(C)cc1.c19ccncc1.C5(=O)CC8.CC4=O.O67.C69 |
CHEMBL4943269 | COC(=O)c1sc(N)nc1C1CCCC1 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=N][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c13sc(N)nc14.C14CCCC1.C23=O.CO2 |
CHEMBL4943271 | O=C(CC1NC(=O)NC1=O)NC1CCCCC1Cc1ccccc1 | [O][=C][Branch1][=N][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14NC(=O)NC1=O.C13CCCCC15.c16ccccc1.O=C2C4.N23.C56 |
CHEMBL4943272 | Cc1ccc(Cl)c(S(=O)(=O)Cc2cnn(CCF)c2)c1 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=N][N][Branch1][Ring2][C][C][F][C][=Ring1][Branch2][=C][Ring2][Ring1][Ring1] | Cc1ccc(Cl)c(S(=O)(=O)C4)c1.c14cnn3c1.C3CF |
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