ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1369586 | CN=C(S)NCCCc1ccccc1 | [C][N][=C][Branch1][C][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1.CN=C(S)N2.C2CC3 |
CHEMBL4945831 | CN(C)c1n[nH]c(NCc2c(Cl)cnn2C)n1 | [C][N][Branch1][C][C][C][=N][NH1][C][Branch1][=C][N][C][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C][=N][Ring1][=C] | c16c(Cl)cnn1C.c14n[nH]c5n1.CN4C.N35.C36 |
CHEMBL4945832 | CC1CCN(CC2CCCN(C(=O)C3CCCc4ccccc43)C2)CC1 | [C][C][C][C][N][Branch2][Ring1][S][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] | C5(=O)C1CCCc2ccccc21.CC1CCN6CC1.C17CCCN5C1.C67 |
CHEMBL4945833 | O=C(OCc1ccccc1)N1CCC[C@@](O)(CN2CCOCC2)C1 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][C][O][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | N14CCCC7(O)C1.c18ccccc1.N16CCOCC1.O=C34.O35.C58.C67 |
CHEMBL4945834 | COc1nc2c(cc1CNC(=O)c1ccnc(N)c1)C(=O)N(C1CCCC1)C2 | [C][O][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] | c14nc2c(cc17)C(=O)N8C2.c16ccnc(N)c1.C18CCCC1.C36=O.CO4.C57.N35 |
CHEMBL4945835 | NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]12 | [N][C][=Branch1][C][=O][C][C][C@@H1][N][C@][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C@@H1][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=N][Ring1][P] | C14NC2(C(=O)Nc3ccccc32)C2C(=O)N6C(=O)C12.c16ccccc15.NC(=O)CC4.C5(F)(F)F |
CHEMBL4945836 | OC[C@@]12CCN(Cc3cccc(Cl)c3)C[C@@H]1CN(Cc1ccccc1)C2 | [O][C][C@@][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@@H1][Ring1][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | C126CCN4CC1CN5C2.c17cccc(Cl)c1.c18ccccc1.OC6.C47.C58 |
CHEMBL4945837 | CC[C@@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(Cc2cccc(OC)c2)C1=O | [C][C][C@@H1][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][#C][=O] | C18Oc2ccc6cc2CN7C1=O.c19ccc(F)cc1.c1%10cccc5c1.C4(=O)C9.CC8.N46.C7%10.O5C |
CHEMBL4945838 | CO[C@@H](C)CS(=O)(=O)Nc1c(C)c(C#N)nn1-c1ccccc1 | [C][O][C@@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c(C)c(C#N)nn15.C2(C)CS3(=O)=O.c15ccccc1.CO2.N34 |
CHEMBL4945839 | Cc1ccc2nc(-c3ccccc3C)c(NC(=O)Nc3ccc(Cl)cc3)n2c1 | [C][C][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][O] | Cc1ccc2nc8c6n2c1.c18ccccc1C.c17ccc(Cl)cc1.C45=O.N46.N57 |
CHEMBL4945840 | Cc1nn(CC(=O)Nc2ccccc2)c(C)c1Cc1ccccc1 | [C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn5c(C)c16.c14ccccc1.c17ccccc1.C5C3=O.N34.C67 |
CHEMBL4945841 | Cc1ccc(C(=O)C2CN(c3ccccc3)CC2C(=O)c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N] | Cc1ccc7cc1.C15CN4CC16.c18ccc(C)cc1.c14ccccc1.C57=O.C68=O |
CHEMBL4945842 | CC1(C)COCCN1C(=O)C1=CCCC1 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1] | CC1(C)COCCN12.C2(=O)C1=CCCC1 |
CHEMBL4945843 | Cc1cc(C)n(CCN(C)C(=O)c2cccc3c2NCCC3)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] | c16cccc2c1NCCC2.Cc1cc(C)n7n1.C7C5.N45C.C46=O |
CHEMBL4945844 | CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 | [C][C][=C][C@@H1][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][C][C][C][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2cccc(C)c2[nH]1.CC1=CC6C7CC18.c19cccnc1.C7(C)C.C36.N34.C49.C58 |
CHEMBL1369588 | c1ccc(-c2cc3c(nn2)CCc2nonc2-3)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][C][=N][O][N][=C][Ring1][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14cc2c(nn1)CCc1nonc1-2.c1ccc4cc1 |
CHEMBL1369589 | COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c1%12oc2ccccc2c1%11.c14cc7c8c9c1.c16ccccc1%10.C3%12=O.C54=O.CO6.N3%10.N5%11.O7C.O8C.O9C |
CHEMBL1369590 | Cc1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | c16cc7nc2ccccc12.Cc1cccc5n1.c17ccc(C)s1.C46=O.N45 |
CHEMBL4945845 | CC(C)CCc1n[nH]c(CCCc2cn[nH]c2)n1 | [C][C][Branch1][C][C][C][C][C][=N][NH1][C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring1][=N] | c13n[nH]c4n1.CC(C)CC3.c15cn[nH]c1.C4CC5 |
CHEMBL4945846 | CN(C)CCCNC(=O)C1CCN(c2nc3ccc(-c4ccc(F)cc4)nc3s2)CC1 | [C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][S][Ring1][S][C][C][Ring2][Ring1][=Branch1] | c18nc2ccc%10nc2s1.C19CCN8CC1.c1%10ccc(F)cc1.C6CC7.CN6C.C59=O.N57 |
CHEMBL4945847 | Cc1cnc(C2CN(Cc3ccccn3)C2)n1CC1CC1 | [C][C][=C][N][=C][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][N][Ring1][S][C][C][C][C][Ring1][Ring1] | Cc1cnc8n15.c16ccccn1.C18CN4C1.C17CC1.C46.C57 |
CHEMBL1372094 | Fc1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1 | [F][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Fc1ccc2nc5sc2c1.c16nc2c(F)cccc2s1.N56 |
CHEMBL1372095 | Cc1cccc(N=C(S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][=C][Branch1][C][S][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2][C] | Cc1cccc(N=C(S)N2CCN5CC2)c1C.c16ccc2c(c1)OCO2.C56 |
CHEMBL1372104 | Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=C] | Cn1c(=O)oc2cc(S7(=O)=O)ccc21.N17CCC8CC1.c19ccc(F)cc1.C58=O.N56.C69 |
CHEMBL4945848 | CCc1cc(C(=O)N2CCC[C@H](C)C2)c2c(C)noc2n1 | [C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15cc4c2c(C)noc2n1.N13CCCC(C)C1.C34=O.CC5 |
CHEMBL4945849 | CN(c1cc(C(=O)NCCC2=CCCCC2)c2ccccc2n1)C1CCCCC1 | [C][N][Branch2][Ring1][P][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15cc7c2ccccc2n1.C4CC1=CCCCC1.C16CCCCC1.CN56.C37=O.N34 |
CHEMBL4945850 | CO[C@@H](C)c1nc(CC(=O)N2CCCc3cc(C(C)(C)C)ccc32)cs1 | [C][O][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][=C][=C][S][Ring2][Ring1][=Branch1] | N14CCCc2cc8ccc21.c16nc7cs1.C7C4=O.C8(C)(C)C.C56C.CO5 |
CHEMBL4945851 | CN(Cc1nc2ccccc2o1)c1cc([C@H]2C[C@@H](O)C2)nc(N)n1 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][Branch1][#Branch2][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N] | c15nc2ccccc2o1.c14cc6nc(N)n1.C16CC(O)C1.CN34.C35 |
CHEMBL4945852 | CC1C(O)CC2CCC1N2C(C(=O)O)c1cccc(Cl)c1Cl | [C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch2][N][Ring1][Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | CC1C(O)CC2CCC1N23.c14cccc(Cl)c1Cl.C34C(=O)O |
CHEMBL4945853 | CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccc3ncccc3c1)CC2 | [C][O][C@H1][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][C][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][P] | C15C(N4)c2ccccc2C12CCN6CC2.c18ccc2ncccc2c1.c17ccsc1.C47=O.CO5.C68 |
CHEMBL4945854 | Fc1ccc(-c2cc(-c3ccccc3)nnc2-c2ccccc2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c16cc4nnc15.Fc1ccc6cc1.c14ccccc1.c15ccccc1 |
CHEMBL4945855 | Cc1nc(Cn2ncc(N(C)Cc3ccccc3)cc2=O)co1 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][N][=C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O][=C][O][Ring2][Ring1][=Branch1] | n16ncc5cc1=O.Cc1nc7co1.c18ccccc1.N45C.C67.C48 |
CHEMBL4945856 | Cc1ncc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C)n1 | [C][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | Cc1ncc7c(C)n1.N14CCC5CC1.c16ccc(Cl)cc1.C47=O.O56 |
CHEMBL4945857 | Cc1cc(C(=O)N2C[C@@H]3c4ccccc4OC[C@]3(CO)C2)nc2[nH][nH]c(=O)c12 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@][Ring1][#Branch2][Branch1][Ring1][C][O][C][Ring1][#C][=N][C][NH1][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][O][=Ring1][=Branch1] | N15CC2c3ccccc3OCC27C1.Cc1cc6nc2[nH][nH]c(=O)c12.C56=O.C7O |
CHEMBL1372105 | O=C1NN=C(c2ccccc2)CC1c1ccc(Cl)cc1Cl | [O][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | O=C1NN=C(c2ccccc2)CC13.c13ccc(Cl)cc1Cl |
CHEMBL1372106 | OCCSCc1cc(Cl)cc(Cl)c1O | [O][C][C][S][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O] | c14cc(Cl)cc(Cl)c1O.OCC2.S23.C34 |
CHEMBL1372107 | COc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][O][C][N][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] | c14cc8cc5c16.N17CC(=O)N9C1=S.c19cc(Cl)ccc1C.CO4.C78.O5C.O6C |
CHEMBL1372108 | O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.c17ncc6cc1Cl.N13CCN5CC1.O=C3C4.C6(F)(F)F.S47 |
CHEMBL1372109 | O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O | [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | C=5c1ccc(O)c(O)c1.c14ccccc1O.O=C2C=5.C34=O.N23 |
CHEMBL4945858 | CC(C)CCCN1C(=O)NC(=O)[C@@]2(Cc3c(ccc4ccccc34)N(C)C2)C1=O | [C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][=Branch2][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#C][C][Ring2][Ring1][=Branch1][=O] | N15C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O.CC(C)CCC5 |
CHEMBL4945859 | CN(Cc1cccc(N(C)C)c1)C(=O)[C@H]1CCc2cn[nH]c2C1 | [C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2] | C16CCc2cn[nH]c2C1.c17cccc5c1.CN34.N5(C)C.C36=O.C47 |
CHEMBL4945860 | Cc1cc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)nc(N2CCOCC2)n1 | [C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][N] | S4(=O)(=O)c1ccccc1F.Cc1cc5nc6n1.N15CCN4CC1.N16CCOCC1 |
CHEMBL4945861 | COCc1nc(CNC(=O)N[C@H](C)c2ccc(Cl)cc2)cs1 | [C][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1] | c1%10ccc(Cl)cc1.c18nc9cs1.C34=O.C7%10C.CO5.C58.C69.N36.N47 |
CHEMBL4945862 | C[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3cncc(F)c3)cc(Cl)c2O1 | [C][C@H1][C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | CC1Cc2cc(S5(=O)=O)cc(Cl)c2O1.c16cncc(F)c1.C46=O.N45 |
CHEMBL4945863 | COc1ccc(NC(=O)Cn2nc3c4sc(N5CCCCC5)nc4ncn3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][=C][N][Ring1][#C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][=N] | n1%10nc2c3sc8nc3ncn2c1=O.c17ccc9cc1.N18CCCCC1.C6(=O)C%10.CO7.N69 |
CHEMBL4945865 | CC(C)N(C)c1cccc(NC(=O)N(C)CCc2cnccn2)c1 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17cccc8c1.c19cnccn1.CC5C.N57C.C34=O.N46C.C6C9.N38 |
CHEMBL1365570 | O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCCO3)on1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C] | c18ccc2c(c1)OCCO2.c15cccc7c1.c16cc8on1.C7(F)(F)F.O=C46.N45 |
CHEMBL1365571 | Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1 | [C][C][=C][C][=C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2oc7c(C)c2c1.c18ccco1.C5C68.C47=O.N6(C)C.N45 |
CHEMBL1365572 | COc1cc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)c2cnccn2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][C][O][C] | c18cc5cc9c1%10.c16ccccc1.c1%14cnccn1.C%115C3=O.c14ccco1.N7%11%13.C7%14=O.CO8.N3%12.C%126.C%134.O9C.O%10C |
CHEMBL1365698 | CC(=O)OCCc1c(C)nc2ncnn2c1O | [C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][O] | c15c(C)nc2ncnn2c1O.CC3=O.C4C5.O34 |
CHEMBL1365699 | O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl | [O][=C][Branch1][#Branch2][N][N][=C][C][C][C][C][Ring1][Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c13sc2ccccc2c1Cl.O=C3NN=C1CCCC1 |
CHEMBL4935274 | CCc1cc(C(=O)Nc2ncc(C)[nH]2)[nH]n1 | [C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][NH1][N][=Ring1][=C] | c16cc5[nH]n1.c14ncc(C)[nH]1.C35=O.CC6.N34 |
CHEMBL4935275 | Cc1cnc(NC(=O)N[C@H]2CCS(=O)(=O)[C@H]2C)s1 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][S][Ring1][P] | C16CCS(=O)(=O)C1C.Cc1cnc5s1.C34=O.N35.N46 |
CHEMBL4935276 | COc1ccc2c(c1)[C@@]1(CCN(C(=O)c3ccccc3OC)C1)C(=O)N2C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C] | c15ccc2c(c1)C1(CCN4C1)C(=O)N2C.c17ccccc16.C47=O.CO5.O6C |
CHEMBL1365701 | c1ccc(SCCc2ccncc2)cc1 | [C][=C][C][=C][Branch1][N][S][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c1ccc5cc1.c14ccncc1.C3C4.S35 |
CHEMBL1365702 | Cc1cccc2c(=O)cc(CSc3ccccc3NC(=O)c3cccc(F)c3)[nH]c12 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2] | Cc1cccc2c(=O)cc8[nH]c12.c19ccccc16.c17cccc(F)c1.C47=O.C58.S59.N46 |
CHEMBL1367411 | COc1cccc(CN2CC(C(=O)NCc3cccc(N4CCCC4)c3)CCC2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N] | N1%10CC9CCC1=O.c16cccc%11c1.c1%12cccc8c1.N18CCCC1.C59=O.CO6.C%10%11.N57.C7%12 |
CHEMBL1367412 | O=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c1%10cccc%11c1.c1%12ccccn1.c14ccccn1.O=C35.C67=O.N38.C8%12.N5%10.N6%11.N79.C94 |
CHEMBL4941769 | COc1ccc(C2NCC3(C)CN2CC(C)C3O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=C][Ring2][Ring1][C][O][C] | C16NCC2(C)CN1CC(C)C2O.c14ccc6cc15.CO4.O5C |
CHEMBL4941770 | O=C(Cc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12)NC1CCCC1 | [O][=C][Branch2][Ring1][#C][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][P][Ring1][N][N][C][C][C][C][C][Ring1][Branch1] | c16n[nH]c(=O)c2cc7nn12.c17ccc(F)cc1.C15CCCC1.O=C4C6.N45 |
CHEMBL4941771 | Cc1ccc(C2CCN(S(=O)(=O)c3cnc(C4CC4)s3)C2C(=O)O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring1][S][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][=Branch2] | S5(=O)(=O)c1cnc7s1.Cc1ccc8cc1.C18CCN5C16.C17CC1.C6(=O)O |
CHEMBL4941772 | CC(=O)Nc1ccc(-c2cn([C@H]3CCCN(c4ncccn4)C3)nn2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][Branch2][Ring1][Ring1][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc9cc1.C18CCCN6C1.c19cn8nn1.c16ncccn1.CC5=O.N57 |
CHEMBL4941773 | CC1(C)C[C@@H](c2cc(-c3ccc[nH]3)nc(N)c2C#N)CCO1 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][=N][C][Branch1][C][N][=C][Ring1][N][C][#N][C][C][O][Ring2][Ring1][Branch1] | c15cc4nc(N)c1C#N.CC1(C)CC5CCO1.c14ccc[nH]1 |
CHEMBL4941774 | Cc1c(-c2nnc(-c3ccc(F)cc3)o2)nnn1-c1nonc1N | [C][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N][N][=N][N][Ring1][P][C][=N][O][N][=C][Ring1][Branch1][N] | Cc1c5nnn14.c16ccc(F)cc1.c15nnc6o1.c14nonc1N |
CHEMBL1367542 | COc1cccc(NC(=O)C(C)SCc2ccccc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c18ccccc1.C3(=O)C5C.CO4.N37.S56.C68 |
CHEMBL1367543 | Cc1cccc2c(O)c(C(=O)NCCc3ccccc3)cnc12 | [C][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2c(O)c6cnc12.c17ccccc1.C46=O.C5C7.N45 |
CHEMBL4941853 | Cc1cnccc1CN1CCN(c2cc(=O)[nH]c(N)n2)CC1 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C] | c14cc(=O)[nH]c(N)n1.Cc1cnccc15.N13CCN4CC1.C35 |
CHEMBL4941854 | COc1ccc([C@H]2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][=C] | C19C(=O)N8CC(=O)N16.c14ccc9cc1.C18CCCCCC1.c17ccccc15.CO4.C67.O5C |
CHEMBL1367544 | C=CCCN(C(CC(C)C)C(=O)OC)S(=O)(=O)c1ccccc1Br | [C][=C][C][C][N][Branch1][S][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S5(=O)(=O)c1ccccc1Br.C4(CC(C)C)C2=O.C=CCC3.N345.O2C |
CHEMBL1367545 | COc1cc(OC)c(CN2CCCN(C)CC2)cc1Br | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][C][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][Br] | c13cc4c6cc1Br.N15CCCN(C)CC1.CO3.O4C.C56 |
CHEMBL1370613 | CCOP(C)(=S)SCC(=O)NC(C)(CC)C(=O)O | [C][C][O][P][Branch1][C][C][=Branch1][C][=S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O] | C3(C)(CC)C(=O)O.O2P(C)(=S)S4.C4C1=O.CC2.N13 |
CHEMBL1369591 | NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1 | [N][C][=Branch1][C][=O][C][S][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14oc5nc1S(=O)(=O)c1ccc(F)cc1.c15ccco1.NC(=O)C3.S34 |
CHEMBL1369592 | COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][N][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C3(=O)CC1=NN6C(=O)C1=5.C=5c1ccc4cc1.c16ccccc1.CO3.O4C |
CHEMBL4941922 | CN(C)c1c(F)cc(NC(=O)c2nccnc2N)cc1F | [C][N][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][P][F] | c14c(F)cc5cc1F.c16nccnc1N.CN4C.C36=O.N35 |
CHEMBL4941923 | OC1=Nc2cccc3c2c(cn3Cc2cccc(F)c2)[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)C1 | [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][P][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@@H1][Branch2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring2][Ring2][#Bran... | OC1=Nc2cccc3c2c(cn36)C(c2ccccc25)C1.c18ccc2c(c1)CCO2.c17cccc(F)c1.C4C8.C67.O45 |
CHEMBL4941924 | CC(C)[C@@](C)(O)CNCc1cn(C2CCCC2)nc1-c1ccccn1 | [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(C)C(C)(O)C3.c15cn6nc17.c17ccccn1.C16CCCC1.N34.C45 |
CHEMBL1369593 | CCCCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21 | [C][C][C][C][N][C][=Branch1][C][=N][N][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c(=N)n6c2ccccc21.c14ccc(C)cc1.CCCC5.C6C3.O34 |
CHEMBL1369594 | O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1 | [O][=C][Branch2][Ring1][=N][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | O=C3C=4c1nc2ccccc2[nH]1.C=4c1ccc(Cl)cc1.c13cccs1 |
CHEMBL1369595 | O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1 | [O][=C][O][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C14C5C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1.c15ccc(F)cc1.O=C1OCCN13.C34=O |
CHEMBL1372183 | O=C(Nc1ccc(C(=O)O)cc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Br | [O][=C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccc5cc1.C=8c1ccccc1.c16ccccc1Br.O=C2C=7N3.C5(=O)O.C=7C=8.C36=O.N24 |
CHEMBL4941971 | CC[C@H]1CN(C(=O)NC(C2CC2)C2CC2)CCO1 | [C][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][O][Ring1][S] | C16CN3CCO1.C34=O.C578.C17CC1.C18CC1.CC6.N45 |
CHEMBL4941972 | C[C@H](Oc1ccccc1)C(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 | [C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccc2c(c1)CCN24.c16ccccc1.c18ccccc1.CC5C3=O.C48=O.O56.N37.C79 |
CHEMBL4941973 | CC1(C)[C@@H](O)CCN1C(=O)c1cncc(O)c1 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | CC1(C)C(O)CCN12.c13cncc(O)c1.C23=O |
CHEMBL4941974 | CC(C)(C)n1cc(C#N)cc1NC(=O)c1cc(S(C)(=O)=O)ccc1Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c14cc(S(C)(=O)=O)ccc1Cl.n15cc(C#N)cc13.CC5(C)C.C24=O.N23 |
CHEMBL4941975 | CN1CCN(S(=O)(=O)NCCCC[C@H]2CCCO2)CC1 | [C][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | CN1CCN(S(=O)(=O)N3)CC1.C3CCC4.C14CCCO1 |
CHEMBL1372184 | Cn1c(=O)nc2n(-c3ccc(Br)cc3)c3cccc(Cl)c3cc-2c1=O | [C][N][C][=Branch1][C][=O][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)nc2n4c3cccc(Cl)c3cc-2c1=O.c14ccc(Br)cc1 |
CHEMBL1372185 | O=C(O)c1c2c(nc3ccc(F)cc13)CCC2 | [O][=C][Branch1][C][O][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][C][C][Ring1][=N] | c14c2c(nc3ccc(F)cc13)CCC2.O=C4O |
CHEMBL1372186 | O=C(C1=NNCC1c1ccccc1)C1CO1 | [O][=C][Branch1][S][C][=N][N][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Ring1] | O=C2C1=NNCC13.c13ccccc1.C12CO1 |
CHEMBL1372187 | CCCCNC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][C][C][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][=N][C][=Ring2][Ring1][Ring2][Ring1][P] | c16cnn2c(C)c7c(C)nc12.c18c(F)cccc1Cl.CCCC5.C46=O.N45.C78 |
CHEMBL1372188 | Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S(=O)(=O)c2nc(C)oc24)cc1.c15ccccc1.N34.C35 |
CHEMBL4942052 | CC(=O)c1ccc(NC(=O)c2cc(C)nc(O)c2)cc1Cl | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][P][Cl] | c15ccc4cc1Cl.c16cc(C)nc(O)c1.CC5=O.C36=O.N34 |
CHEMBL1372189 | Cc1cc(C)nc(SCc2nc3nc(C)cc(C)n3c2Br)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][S][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][C][=Ring1][O][Br][=N][Ring2][Ring1][Branch1] | c15nc2nc(C)cc(C)n2c1Br.Cc1cc(C)nc6n1.S46.C45 |
CHEMBL1372190 | Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3N3CCOCC3)sc2Cl)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring2][Ring1][C][Cl][C][=C][Ring2][Ring1][N] | Cc1ccc(S(=O)(=O)c2nc4sc2Cl)cc1.c15ccccc16.N16CCOCC1.N45 |
CHEMBL4942115 | CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC(C)CC2)s1 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring1][S] | c15nc(C)c(S4(=O)=O)s1.N14CCC(C)CC1.CC3=O.N35 |
CHEMBL4942116 | CCCCOc1ccc(-c2cc3c(N4CCN(C(=O)c5ccco5)CC4)nccn3n2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][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][=N][C][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | c1%11cc2c9nccn2n1.c18ccc%11cc1.N19CCN6CC1.c1%10ccco1.CCCC7.C6%10=O.O78 |
CHEMBL1365577 | Cc1cccc(CNC(=O)Cc2csc3ccccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17csc2ccccc12.Cc1cccc6c1.C4(=O)C7.C56.N45 |
CHEMBL1365578 | CC(=O)Nc1ccc(NC(=O)c2sc3nc4c(c(-c5ccc(C)cc5)c3c2N)CCC4)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][=N][C][=Ring1][S][N][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=N] | c1%10sc2nc3c(c%11c2c1N)CCC3.c18ccc9cc1.c1%11ccc(C)cc1.CC6=O.C7%10=O.N68.N79 |
CHEMBL1365579 | CCOc1ccc(-c2noc(CCCC(=O)NC3CCCCC3)n2)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C] | c16ccc%10cc17.c1%10noc9n1.C9CCC4=O.C18CCCCC1.CC5.O56.N48.O7C |
CHEMBL1365580 | NC(=O)C1(N2CCCCC2)CCN(C(S)=NCCc2ccccc2)CC1 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][S][C][Branch1][C][S][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | C134CCN(C(S)=NCC5)CC1.N13CCCCC1.c15ccccc1.NC4=O |
CHEMBL4942173 | Cn1cc(CN(C(=O)Nc2cccnc2)C2CC2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1] | Cn1cc8cn1.c16cccnc1.N357.C34=O.C17CC1.C58.N46 |
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