ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1310464 | CNc1nc(-c2ccc3c(c2)CCN3C(=O)CC(C)(C)C)c(C)s1 | [C][N][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCN24.c15nc6c(C)s1.C4(=O)CC(C)(C)C.CN5 |
CHEMBL1310465 | Nc1nc(Nc2cccc3ccccc23)nc(C2CCCC2=O)n1 | [N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][=O][=N][Ring2][Ring1][#Branch1] | c15cccc2ccccc12.Nc1nc4nc6n1.C16CCCC1=O.N45 |
CHEMBL1310466 | Cn1c(N2CCCCC2)nc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C | [C][N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][S][C] | Cn1c3nc2c1c(=O)n4c(=O)n2C.c15cccc(Br)c1.N13CCCCC1.C45 |
CHEMBL4938858 | CC1(C)CC(Nc2ncnc3ccc(F)cc23)CC(C)(C)N1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][Branch1] | c14ncnc2ccc(F)cc12.CC1(C)CC5CC(C)(C)N1.N45 |
CHEMBL4938859 | Cc1oc(-c2cc(F)cc(F)c2)nc1Cn1cccn1 | [C][C][O][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][=Ring1][=N][C][N][C][=C][C][=N][Ring1][Branch1] | c15cc(F)cc(F)c1.Cc1oc5nc14.n13cccn1.C34 |
CHEMBL4938860 | O=C(CCn1cccn1)NC1CNCCC1c1ccc(F)c(F)c1 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][N][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C13CNCCC15.O=C2CC4.n14cccn1.N23 |
CHEMBL4938861 | COc1cc(NC(=O)N2CCOC[C@@H]2CC(C)C)cc(Cl)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][O][C] | c15cc7cc(Cl)c16.N14CCOCC18.C8C(C)C.C34=O.CO5.N37.O6C |
CHEMBL4938862 | Cc1cc(CNC(=O)c2ccccc2[C@H]2CCNC2)ccc1F | [C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc6ccc1F.c15ccccc17.C17CCNC1.C35=O.C46.N34 |
CHEMBL4938863 | CC(C)C[C@H](C)N(C)C(=O)c1ccc(=O)n(C)c1 | [C][C][Branch1][C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2] | c14ccc(=O)n(C)c1.CC(C)CC3C.N23C.C24=O |
CHEMBL4938864 | Cc1ccc(-c2ccc3nncn3n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 | [C][C][=C][C][=C][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1ccc6cc1S4(=O)=O.c16ccc2nncn2n1.c15ccc(Cl)cc1.N45 |
CHEMBL1310467 | CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c1%10ccccc1Br.c1%11ccc6cc1.c17ccccc1.C8C3=O.C4(=O)C9.CN48.C5%11=O.N3%10.N59.O67 |
CHEMBL1310468 | COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCN3C(=O)c4ccccc4C3=O)nc2c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] | c16ccc2c(=O)n8c9nc2c1.N17C(=O)c2ccccc2C1=O.c18ccccc1.C56=O.S9C7.CO5 |
CHEMBL4938926 | CN(CC(F)F)C(=O)NCc1cc(F)ccc1Br | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c16cc(F)ccc1Br.C4C(F)F.CN24.C23=O.N35.C56 |
CHEMBL4938927 | COCC1(CNC(=O)N2CC[C@H](N3CCCS3(=O)=O)C2)CCC1 | [C][O][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring1][N][C][C][C][Ring2][Ring1][Ring2] | N18CCCS1(=O)=O.N15CCC8C1.C19%10CCC1.C45=O.CO6.C69.C7%10.N47 |
CHEMBL4938928 | COc1cccc([C@@H]2CCCCN2Cc2ccc(N(C)C)nc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c13cccc7c1.C17CCCCN14.c16ccc5nc1.N5(C)C.CO3.C46 |
CHEMBL4938929 | COc1ccc(NC(=O)N2CCCS(=O)(=O)CC2)cc1OC(C)C | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C][Branch1][C][C][C] | N14CCCS(=O)(=O)CC1.c16ccc8cc17.C34=O.C5(C)C.CO6.N38.O57 |
CHEMBL4938930 | CC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1 | [C][C][C@H1][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][O][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)CCC(=O)N2.C15CN4CCO1.CC5 |
CHEMBL4938931 | Cc1ccc(NC(=O)C2C3C=CC4(CNC(=O)C(c5ccc(C)cc5)N(Cc5ccccc5F)C(=O)C24)O3)cc1 | [C][C][=C][C][=C][Branch2][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Ring2][Ring1][=N][Ring2][Ring1][=Branch2][O][... | C18C2C=CC3(CNC(=O)C%11N9C(=O)C13)O2.Cc1ccc7cc1.c1%11ccc(C)cc1.c1%10ccccc1F.C68=O.N67.C9%10 |
CHEMBL4938932 | CC[C@H](C)NC(=O)CCN(CCCN1CCOCC1)c1nc(-c2ccc(F)cc2)nc2ccccc12 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c18nc9nc2ccccc12.c19ccc(F)cc1.N17CCOCC1.C3(=O)CC5.CCC4C.C6CC7.N568.N34 |
CHEMBL4938933 | Cc1ccccc1S(=O)(=O)NCc1noc(CC(C)C)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] | Cc1ccccc1S3(=O)=O.c14noc5n1.C5C(C)C.N23.C24 |
CHEMBL1305926 | N#Cc1c(NC(=O)CSc2ccccn2)oc(-c2ccccc2)c1-c1ccccc1 | [N][#C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1c5oc7c18.c16ccccn1.c17ccccc1.c18ccccc1.C3(=O)C4.N35.S46 |
CHEMBL1305927 | COc1ccc(Nc2nc(C)nc3sc4c(c23)CCC4)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O] | c16nc(C)nc2sc3c(c12)CCC3.c15ccc7cc1O.CO5.N67 |
CHEMBL1305928 | Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=N][N][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | c18nn6c(=O)c2ccccc12.Cc1ccc8cc1.C6CC4=O.C17CCCO1.N45.C57 |
CHEMBL4939012 | CN1CC[C@H](NC(=O)N(Cc2ccncc2)C2CCCCC2)C1=O | [C][N][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | CN1CCC6C1=O.c18ccncc1.C17CCCCC1.C34=O.N457.N36.C58 |
CHEMBL4939013 | Cc1cc(C)n(C[C@H](C)N2CCOc3ccccc3C2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][N][=Ring2][Ring1][Ring2] | N14CCOc2ccccc2C1.Cc1cc(C)n5n1.C5C4C |
CHEMBL4939014 | CCCCn1cc(S(=O)(=O)NCc2ccccn2)c2cccnc21 | [C][C][C][C][N][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15cc(S4(=O)=O)c2cccnc21.c16ccccn1.CCCC5.N34.C36 |
CHEMBL1305931 | COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][#N][C][C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][C][O][C] | c16nc2n(c(=O)c1C#N)CCS2.c14ccc6cc15.CO4.O5C |
CHEMBL1305932 | COc1cccc(C(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2] | c19cc(=O)n(C)c(=O)n1C.c15cccc8c1.C6CC4=O.C38=O.CO5.N36.N47.C79 |
CHEMBL1307948 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c18nnc2n1CCCCC2.Cc1onc7c16.c17ccccc1Cl.c15ccc8cc1.C46=O.N45 |
CHEMBL4939066 | Cc1ccccc1[C@H](Cn1ccnc1-c1c[nH]cn1)N(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][S][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][NH1][C][=N][Ring1][Branch1][N][Branch1][C][C][C] | Cc1ccccc14.n13ccnc15.c15c[nH]cn1.C24C3.N2(C)C |
CHEMBL1308073 | O=C1C=C(N2CCCCCC2)C2(CCCCC2)O1 | [O][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][P] | O=C1C=C(N2CCCCCC2)C2(CCCCC2)O1 |
CHEMBL1308074 | O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3ccco3)cc2N1 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][=Branch2] | O=C1COc2ccc9cc2N1.c18ccco1.C9(=O)C6.C4(=O)C7.C58=O.O46.N57 |
CHEMBL1308075 | COc1ccc(Nc2sc(C(=O)Nc3cccc(Cl)c3)c(N)c2C(=O)Nc2ccccc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][N][C][=Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring2][C] | c19sc%13c(N)c15.c17ccc%10cc1.c1%11cccc(Cl)c1.c1%12ccccc18.C4%13=O.C65=O.CO7.N9%10.N4%11.N6%12.O8C |
CHEMBL1308076 | CSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1 | [C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][P] | c16ncc(Cl)c5n1.c14ccccc1C.C35=O.CS6.N34 |
CHEMBL1308077 | CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2 | [C][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2] | C3(=O)C1=C(C)N(C)C(=O)NC15.c15cc2c(cc1Br)OCO2.CCC4.O34 |
CHEMBL1308078 | COc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c17ccccc1.C3(=O)CC7.C6(=O)C4.CO5.O34 |
CHEMBL1308079 | CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1 | [C][C][Branch2][Ring1][=N][O][C][=Branch1][C][=O][C][S][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c19snc%10c1N.C17CCCCC1.C18CCCCC1.CC6C5=O.C39=O.C4%10=O.O36.N47.N58 |
CHEMBL1790796 | CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCCCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)NCc1ccccn1 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C@@H1... | C3(=O)C(C(C)C)C(O)C(O)C%12C6.C14SCC2NC(=O)NC21.CCC(C)C%11C8=O.c1%14ccccc1%10.C16CCCCC1.C9CCCC4.c15ccccn1.C7%14=O.N3%11.N7%12.O9%10.N8%13.C%135 |
CHEMBL1308274 | CCC1(C)OCC(Cn2c3ccccc3c3ccccc32)O1 | [C][C][C][Branch1][C][C][O][C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][O][Ring2][Ring1][Ring2] | n14c2ccccc2c2ccccc21.C15(C)OCC6O1.CC5.C46 |
CHEMBL4939173 | Cn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C] | c13cccc(F)c1C#N.C14CCN3CC1.Cn1cnnc14 |
CHEMBL4939174 | CCN1CCN(C(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] | N17CCN8C(=O)C1=O.N15CCN4CC1.c16ccc9cc1.C46=O.C8(C)C.CC5.C79 |
CHEMBL4939175 | COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N[C@H]3CCCc4ccccc43)c21 | [C][O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][S] | n1%10c%11nc2cc8cc9c21.N6C1CCCc2ccccc21.c1%11ccccn1.C7C%10.C5(C)=O.C69=O.CO7.N58 |
CHEMBL1308275 | C=CCN1C(=O)/C(=C/Nc2ccccc2)SC1=S | [C][=C][C][N][C][=Branch1][C][=O][/C][=Branch1][O][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=C][=S] | N14C(=O)C(=CN3)SC1=S.c13ccccc1.C=CC4 |
CHEMBL1308276 | Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1 | [O][C][=N][C][Branch1][#C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | Oc1nc4cc(C=3)n1.C=3c1ccc(Cl)cc1Cl.C4(F)(F)F |
CHEMBL3353826 | N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(-c3ccsc3)c12 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][Ring1][#C] | c16nnc2c(n1)[nH]c1cccc7c12.N#Cc1ccccc15.c17ccsc1.C45.S46 |
CHEMBL1310640 | CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cs1 | [C][C][C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][#Branch2] | S7(=O)(=O)c1ccc5c6c1.N14CCN7CC1.c19cc8cs1.CCC9.C48=O.O5C.O6C |
CHEMBL1310641 | O=C(O)CN1C(=O)C2(OCCCO2)c2ccccc21 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | O=C(O)CN1C(=O)C2(OCCCO2)c2ccccc21 |
CHEMBL4939242 | N#Cc1ncn(CC(=O)c2c[nH]c3ccccc23)c1C#N | [N][#C][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Ring1][P][C][#N] | N#Cc1ncn5c1C#N.c14c[nH]c2ccccc12.C5C4=O |
CHEMBL1310642 | CCOC(=O)c1csc(NNC=O)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch1][N][N][C][=O][=N][Ring1][=Branch2] | c14csc(NNC=O)n1.C24=O.CC3.O23 |
CHEMBL1310643 | Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][P][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O][N][=C][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][N] | Cc1cc(C)n2nc7nc2n1.c15c(N)n6c(=O)n(C)c1=O.C4C5=O.C6C(C)C.S47 |
CHEMBL1310644 | Cc1cc(N2CCOCC2)ccc1/C=C\[N+](=O)[O-] | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][/C][=C][\N+1][=Branch1][C][=O][O-1] | Cc1cc3ccc1C=C[N+](=O)[O-].N13CCOCC1 |
CHEMBL1310645 | O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CCS(=O)(=O)C1 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c18nc2ccccc2n16.C15CCS(=O)(=O)C1.c17ccccc1.O=C3C4.C6C7.S48.N35 |
CHEMBL1310646 | Cc1nn(C)cc1C(=O)NN=C(S)Nc1ccccc1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)NN=C(S)N2.Cc1nn(C)cc13.c12ccccc1 |
CHEMBL4939849 | CC(F)CCNC(=O)N1CCO[C@@H](C)C1 | [C][C][Branch1][C][F][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1] | N13CCOC(C)C1.CC(F)CC4.C23=O.N24 |
CHEMBL4939850 | Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][O][Ring2][Ring1][#Branch2] | Cc1ccc2c(c1)N4CC8O2.c16cccc7c1.S4(C)(=O)=O.S5(C)(=O)=O.C38=O.N57C.N36 |
CHEMBL4939851 | COC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@@H]1c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C@H1][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C@@H1][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15nccn2cnnc12.C16CN5CC17.c17ccc(O)cc1.C46=O.CO4 |
CHEMBL1310647 | O=C(CCC1CCCN(C(=O)C2=CCCC2)C1)N1CCN(c2ccccn2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C][Ring1][=N][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCCN4C1.C4(=O)C1=CCCC1.N13CCN5CC1.c15ccccn1.O=C3CC6 |
CHEMBL1306066 | Cc1ccc(S(=O)(=O)NNC(=O)C2COc3ccccc3O2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S(=O)(=O)NNC4=O)cc1.C14COc2ccccc2O1 |
CHEMBL1306067 | Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CC4CCCO4)c3nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring2][Ring1][Branch2][N][=C][Ring2][Ring1][P][Ring2][Ring1][=N] | Cc1cccn2c(=O)c3cc7c(=N)n8c3nc12.c1%10ccc(F)cc1.C19CCCO1.C57=O.N56.C6%10.C89 |
CHEMBL4939895 | CCCCC(C)C(=O)NC(C)c1nnnn1C | [C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C] | CCCCC(C)C2=O.c14nnnn1C.C34C.N23 |
CHEMBL4939896 | C[C@@H](C1CCN(c2ccc3cc(Cl)ccc3n2)CC1)N1CCCC1 | [C][C@@H1][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring1][P][N][C][C][C][C][Ring1][Branch1] | c15ccc2cc(Cl)ccc2n1.C16CCN5CC1.N14CCCC1.CC46 |
CHEMBL4939897 | COC[C@H]1CCCN1S(=O)(=O)N1CCC(CNC(=O)c2ccccc2)CC1 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C17CCCN1S(=O)(=O)N1CCC8CC1.c16ccccc1.C36=O.CO4.C47.C58.N35 |
CHEMBL4939898 | CCc1ccc(NC(=O)N2CCC3(CCC(=O)N(CC4CC4)C3)CC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | N16CCC2(CCC(=O)N8C2)CC1.c1%10ccc7cc1.C56=O.C19CC1.CC%10.N57.C89 |
CHEMBL4939899 | Cc1cc(C)c(-c2[nH]ncc2-c2nc3ccccc3s2)c(O)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c4c(O)c1.c15nc2ccccc2s1.c14[nH]ncc15 |
CHEMBL4939900 | COc1ccc(OCc2nc(CCN(C)S(=O)(=O)c3ccc(C(C)C)cc3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][=N][C][Branch2][Ring1][=N][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | S8(=O)(=O)c1ccc%11cc1.c15ccc6cc1.c19nc%10no1.C%10C7.N78C.C%11(C)C.CO5.O46.C49 |
CHEMBL4939901 | CC(C)CCC1CCN(C(=O)c2cn3ccncc3n2)CC1 | [C][C][Branch1][C][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring1][P] | c15cn2ccncc2n1.C16CCN4CC1.CC(C)CC6.C45=O |
CHEMBL4939902 | Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C1CC1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1nn(C)c(C)c1S3(=O)=O.C24C.C14CC1.N23 |
CHEMBL4939903 | COc1ccc(C(=O)n2nc(Nc3ccccc3Cl)cc2Nc2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=N] | C9(=O)n1nc5cc16.c14ccc9cc1.c17ccccc1Cl.c18ccccc1Cl.CO4.N57.N68 |
CHEMBL1306068 | Cc1ccc2c(SCC(=O)NCc3ccco3)nc(-c3ccc(F)cc3)nc2c1 | [C][C][=C][C][=C][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | Cc1ccc2c8nc9nc2c1.c19ccc(F)cc1.c17ccco1.C6C4=O.S68.N45.C57 |
CHEMBL1306069 | Cc1ccc(CN2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N] | N17C(=O)c2ccccc2C1=O.Cc1ccc8cc1.N16CCN5CC1.C5(=O)CC7.C68 |
CHEMBL1306070 | COc1ccc(OCC(=O)NC2CCCc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | N4C1CCCc2ccccc21.c16ccc7cc1.C5C4=O.CO6.O57 |
CHEMBL4940393 | CCC(NC(=O)c1cc(C)cc(OC)c1O)C1CCOC1 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][C][C][O][C][Ring1][Branch1] | c15cc(C)cc3c1O.C16CCOC1.CCC46.C25=O.N24.O3C |
CHEMBL4940394 | NC(=O)Nc1ccccc1Br | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc1Br.NC2=O.N23 |
CHEMBL4940395 | Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)n1 | [C][C][=N][C][Branch1][C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][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][=N][Ring2][Ring1][=C] | Cc1nc5c6c(C)n1.S4(=O)(=O)c1ccccc1.c17ccc(Cl)cc1.N15CCN4CC1.C67 |
CHEMBL4940396 | CC(C)[C@@H](CO)NC(=O)Nc1nccc(C(C)(C)C)n1 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2] | c15nccc6n1.CC(C)C4CO.C6(C)(C)C.C23=O.N24.N35 |
CHEMBL1306073 | COc1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | S7(=O)(=O)c1ccc(C)cc1.c16ccc8cc1.N18CCN5CC1.C19CCCN7C1.C59=O.CO6 |
CHEMBL1308084 | COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N][O][C] | c16cccc%11c17.N18CCC%10CC1.N15CCN9CC1.c19ccccc1F.C5%10=O.CO6.C8%11.O7C |
CHEMBL1308085 | CCCCCCCC(=O)NN=C1CCN(Cc2ccccc2)CC1 | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][N][=C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | CCCCCCCC(=O)NN=C1CCN3CC1.c14ccccc1.C34 |
CHEMBL4940453 | CCc1nc(C(=O)N(C)C2CCC(CC)CC2)co1 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2][=C][O][Ring1][P] | C14CCC7CC1.c16nc5co1.C35=O.N34C.CC6.C7C |
CHEMBL1308087 | Cc1noc(C)c1CN(C(S)=NC1CC1)c1ccccc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][O][C][Branch1][C][S][=N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N23C(S)=NC1CC1.Cc1noc(C)c14.c13ccccc1.C24 |
CHEMBL517455 | CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(O)C3=O)[C@@H](C)CC[C@]12C | [C][C][=C][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Ring1][=Branch2][=O][C@@H1][Branch1][C][C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C] | CC1=CCCC2C1(C)CCC(C)C24C.C4C1=C(O)C(=O)C=C(O)C1=O |
CHEMBL1369382 | Cc1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=N][C] | C5(=O)CN1C(=O)c2cccc3cccc1c23.Cc1c6c(=O)n7n1C.c17ccccc1.N56 |
CHEMBL1369383 | C=CCc1ccc(OC(=O)NC2CCCCC2)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c18ccc5c6c1.C17CCCCC1.C=CC8.C34=O.O35.N47.O6C |
CHEMBL1369384 | CC(=O)OC/C=C(\C)CCC=C(C)C | [C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | C=3(C)CCC=4.CC1=O.C2C=3.C=4(C)C.O12 |
CHEMBL1369385 | CCc1ccc(C(=O)N2CCCC2)s1 | [C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][N] | c15ccc4s1.N13CCCC1.C34=O.CC5 |
CHEMBL1369386 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c17cc4c5cc16.c18cccc(C)c1.C27=O.C38=O.CO2.O4C.O5C.N36 |
CHEMBL1369516 | COc1cc(-c2nnc(COC(=O)c3ccc(C)o3)o2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | c16cc%11cc7c18.c1%11nnc%10o1.c19ccc(C)o1.C49=O.CO6.C5%10.O45.O7C.O8C |
CHEMBL1369517 | O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl | [O][=C][Branch1][C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl] | c15cc(S4(=O)=O)c(Cl)cc1Cl.c16ccco1.O=C5O.N34.C36 |
CHEMBL1369518 | N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][=Branch2] | c16ccc2c(Cl)c3c(nc2c1)CCCC3.N#Cc1ccccc15.C46=O.N45 |
CHEMBL4941075 | O=C(CNc1ccc(-n2cnnn2)cc1)NC1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc7cc1.C16CCCCC1.n17cnnn1.O=C3C4.N45.N36 |
CHEMBL4941076 | CC(C)c1ccc(NC(=O)c2cc3n(n2)CCN(Cc2ccc(F)cc2)C3=O)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O] | c16cc2n(n1)CCN7C2=O.c18ccc5cc1.c19ccc(F)cc1.CC8C.C46=O.N45.C79 |
CHEMBL1369519 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCCO2 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17c(F)cccc1F.C6C3=O.N456.C48=O.CC5.N37 |
CHEMBL1370457 | O=C1C(Cl)=C(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 | [O][=C][C][Branch1][C][Cl][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl... | O=C1C(Cl)=C(N2CCN4CC2)C(=O)N17.c17ccc(Cl)c(Cl)c1.c16ccc(Cl)cc1.c15ccccc1.C456 |
CHEMBL1370458 | COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccccc1F | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][NH1][C][Branch1][C][O][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccc2[nH]c(O)nc2c1.c15cc9ccc16.c1%10ccccc1F.CO5.C79.N78.O46.C4%10 |
CHEMBL1370459 | Cc1oc2ccc(OCc3ccc(Br)cc3)cc2c1C(=O)O | [C][C][O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O] | Cc1oc2ccc5cc2c16.c17ccc(Br)cc1.C6(=O)O.O45.C47 |
CHEMBL4941084 | CCS(=O)(=O)c1ccc(N2CCN(CC(C)C)C(=O)C2)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][O][C][=C][Ring1][P] | CCS(=O)(=O)c1ccc3cc1.N13CCN4C(=O)C1.C4C(C)C |
CHEMBL1370461 | COc1ccc(CCN(Cc2nc(O)c3ccccc3n2)C(=O)C2CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2] | c19nc(O)c2ccccc2n1.c15ccc%10cc1.C%10C6.N467.C48=O.C18CC1.CO5.C79 |
CHEMBL1370462 | Cc1ccc(-n2cc(CN3CCCN(C=O)CC3)c(-c3ccc(F)cc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=C][Branch1][#C][C][N][C][C][C][N][Branch1][Ring1][C][=O][C][C][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | N14CCCN(C=O)CC1.Cc1ccc6cc1.n16cc5c7n1.c17ccc(F)cc1.C45 |
CHEMBL1370562 | O=C(NCCOC(=O)c1c(F)cccc1Cl)c1c(F)cccc1Cl | [O][=C][Branch2][Ring1][Branch1][N][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c17c(F)cccc1Cl.c16c(F)cccc1Cl.O=C36.C5C4.C27=O.N35.O24 |
CHEMBL1370563 | Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | Cc1cc4c(C)n15.c15cc(F)ccc1F.c16n[nH]c(N)n1.C4(=O)C3.S36 |
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