ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941070 | CCCN(CC)c1ccc(C(=O)N[C@H]2CCOC(C)(C)C2)cn1 | [C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring1][P] | C17CCOC(C)(C)C1.c16ccc8cn1.CCC4.N456.C38=O.C5C.N37 |
CHEMBL4941071 | Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N(C)C5CCCCC5)nc34)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][C][=N][O][C][Branch2][Ring2][=Branch1][C][=C][C][=C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][Branch1][Ring1][P][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | c1%10cccn2c(=O)n8nc12.Cc1ccc9cc1.c19noc%10n1.C17CCCCC1.C8C6=O.N67C |
CHEMBL4941072 | O=C(c1ccc(=O)[nH]c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S4(=O)(=O)c1ccc(Br)cc1.c15ccc(=O)[nH]c1.N13CCN4CC1.O=C35 |
CHEMBL4941073 | O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c19ccc(F)cc1.C18CCCN14.O=C38.C6C9.C45=O.N36.N57 |
CHEMBL4941074 | N#Cc1c(N)nc2c3c(cc(-c4ccccc4)nc13)-c1ccccc1O2 | [N][#C][C][=C][Branch1][C][N][N][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | N#Cc1c(N)nc2c3c(cc5nc13)-c1ccccc1O2.c15ccccc1 |
CHEMBL1365332 | COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][=C][Ring2][Ring1][#Branch1] | c15cnc(N)nc17.c17ccc6cc1O.c13cccc4c1.CO3.O45.O6C |
CHEMBL1365333 | C=CCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c3nc2c1c(=O)n(C)c(=O)n2C.N13CCCCCC1.C=CC4 |
CHEMBL1365334 | CS(=O)(=O)N1CCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | N16CCc2cc8ccc21.N15CCN7CC1.c17ccc(F)cc1.CS6(=O)=O.C58=O |
CHEMBL1365335 | CCN(CC)C(=O)CSc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][P][S][C][=Branch1][C][=S][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c1%10nc2c(sc(=S)n28)c(=O)n19.c19ccccc14.c18ccccc1.C3(=O)C7.N356.CC5.C6C.S7%10.O4C |
CHEMBL4941077 | Cc1nn(CN(C)Cc2cnn(C)c2)c(C)c1Br | [C][C][=N][N][Branch1][P][C][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S][Br] | Cc1nn4c(C)c1Br.c15cnn(C)c1.C4N3C.C35 |
CHEMBL4941078 | Nc1cccc(C(=O)NC[C@H]2CCN(Cc3cc(F)cc(F)c3)C2)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch2] | c19cc(F)cc(F)c1.Nc1cccc7c1.C18CCN6C1.C47=O.N45.C58.C69 |
CHEMBL4941079 | CC[C@H](O)CN(Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1 | [C][C][C@H1][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(S(C)(=O)=O)cc1.c14ccccc1.CCC(O)C2.N234.C35 |
CHEMBL4941080 | CCc1cccc(NC(=O)Cn2nc(N3CCC(C)CC3)c3ccccc3c2=O)c1 | [C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O][=C][Ring2][Ring1][N] | n17nc5c2ccccc2c1=O.c18cccc6c1.N15CCC(C)CC1.C4(=O)C7.CC8.N46 |
CHEMBL4941081 | O=C1Nc2ccccc2Oc2cc(NC3CCCC3)c(S(=O)(=O)N3CCCC3)cc21 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=N] | O=C1Nc2ccccc2Oc2cc5c(S4(=O)=O)cc21.C16CCCC1.N14CCCC1.N56 |
CHEMBL4941082 | O=C(O)[C@@H]1CCCCN1Cc1csc2ccccc12 | [O][=C][Branch1][C][O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15csc2ccccc12.C14CCCCN13.O=C4O.C35 |
CHEMBL4941083 | COC(=O)C(OC(=O)C1CCC(=O)NC1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C4C(C)C.C15CCC(=O)NC1.C35=O.CO2.O34 |
CHEMBL1365337 | CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1 | [C][C][Branch1][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | CC(C)(C4)C5.C16CCCC1.C17CCCC1.C26=O.C37=O.N24.N35 |
CHEMBL1365338 | COc1ccc(-c2nc(CN(CC3CCC(=O)N3)C(C)C)c(C)o2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][C] | c14ccc%10c(C)c1C.c1%10nc9c(C)o1.C18CCC(=O)N1.N567.C7(C)C.CO4.C59.C68 |
CHEMBL4941095 | Fc1ccc(CCn2ccnn2)cc1F | [F][C][=C][C][=C][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][=N][F] | Fc1ccc4cc1F.n13ccnn1.C4C3 |
CHEMBL1365856 | COc1ccc(OC)c(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=Branch2][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][P] | c1%11c[nH]c2ccccc12.c15ccc6c9c1.n19c%10nnc1%11.c18cc(C)on1.C7C4=O.CO5.O6C.S7%10.N48 |
CHEMBL1365857 | Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O | [C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O] | Cc1c5cccc16.c17ccc(Cl)cc1.N5C(=S)N3.C3(=O)C4.C6(=O)O.S47 |
CHEMBL1365858 | CCCOc1ccc(N2C(=O)CC(N(C(=O)c3ccco3)c3ccc(OCCC)cc3)C2=O)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][O][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C] | N1%12C(=O)CC%10C1=O.c17ccc%12cc1.c19ccc8cc1.c1%11ccco1.CCC5.N49%10.C4%11=O.C6CC.O57.O68 |
CHEMBL4941117 | C=CCNC(=O)CN1CCC[C@H](OCC)C1 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Branch1][Ring2][O][C][C][C][Ring1][=Branch2] | N16CCCC4C1.C2(=O)C6.C=CC5.N25.O34.C3C |
CHEMBL4941118 | Cc1c(S(=O)(=O)N2CC3CN(c4ccccc4)CC3C2)cnn1C | [C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][Ring1][=C][C][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c(S5(=O)=O)cnn1C.N15CC2CN6CC2C1.c16ccccc1 |
CHEMBL4941119 | Cc1ccc(F)cc1-c1nnc(NS(=O)(=O)c2ccsc2)o1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][=C] | Cc1ccc(F)cc15.S3(=O)(=O)c1ccsc1.c15nnc4o1.N34 |
CHEMBL4941121 | CCN(CC)c1ncc(NS(=O)(=O)c2cc(C)ccc2C)cc1C(=O)O | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] | S5(=O)(=O)c1cc(C)ccc1C.c16ncc7cc18.N346.C8(=O)O.CC3.C4C.N57 |
CHEMBL4941122 | CCN(C)S(=O)(=O)c1cncc(F)c1 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S3(=O)(=O)c1cncc(F)c1.N23C.CC2 |
CHEMBL4941123 | C[C@@H](C(=O)NCc1noc(C2CC2)n1)N(c1ccccc1)S(C)(=O)=O | [C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c18noc9n1.c17ccccc1.CC4C3=O.S6(C)(=O)=O.C19CC1.N467.N35.C58 |
CHEMBL1365859 | Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3F)o2)no1 | [C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][Ring1][P][=N][O][Ring2][Ring1][O] | c19c(F)cccc1F.Cc1cc8no1.c1%11nnc%10o1.C4(=O)C7.C59=O.N48.S7%11.C6%10.N56 |
CHEMBL1365861 | Cc1cc(C(=O)NCc2cccc(Br)c2)c2c(C)nn(-c3ccccc3)c2n1 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][O] | Cc1cc6c2c(C)nn8c2n1.c17cccc(Br)c1.c18ccccc1.C46=O.N45.C57 |
CHEMBL1365862 | O=C(O)Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccccc1 | [O][=C][Branch1][C][O][C][C][S][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=N][C][=Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14sc5nc16.c15ccc3cc1.c16ccccc1.O=C(O)C4.C3(=O)O |
CHEMBL1366380 | CC(C)NC(=O)C1COc2ccccc2O1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.CC4C.C35=O.N34 |
CHEMBL4941128 | CCOC(=O)N1CCC(NC(C)C(O)c2c(F)cccc2F)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1] | c18c(F)cccc1F.N14CCC7CC1.C6(C)C8O.C34=O.CC5.O35.N67 |
CHEMBL4941129 | O=C(N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)c4ccccc4)[C@@H]3C(=O)N2C1)c1ccc(F)c(Cl)c1 | [O][=C][Branch2][Ring2][O][N][C@H1][C][C@@H1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | C17CC2C(=O)NC3CCN6C3C(=O)N2C1.c18ccc(F)c(Cl)c1.c19ccccc1.O=C58.C69=O.N57 |
CHEMBL4941130 | O=C(c1ccc2c(c1)CCC2)N1CCCC1 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c14ccc2c(c1)CCC2.N13CCCC1.O=C34 |
CHEMBL4941131 | COc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cc(C)ccc3C)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][S][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | n16nc(C)c2c1NC(=O)CC2c1cc(C)ccc1C.c15ccc2nc6sc2c1.CO5 |
CHEMBL4941132 | CN(Cc1ccccc1)c1ncccc1CNc1ncccc1F | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F] | c14ncccc17.c15ncccc1F.c16ccccc1.CN24.C26.C37.N35 |
CHEMBL4941133 | N#Cc1ccc(NCCNC(=O)c2cnccn2)nc1 | [N][#C][C][=C][C][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | N#Cc1ccc6nc1.c17cnccn1.C4C5.C37=O.N46.N35 |
CHEMBL1366508 | CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch2][C] | c19c(C)n(C)n%11c1=O.c1%10c(C)[nH]c8c1C.c1%11ccccc1.C4%10=O.C56=O.CC7.O47.N58.N69 |
CHEMBL1366509 | Cc1cccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=N][/C][=C][/C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][S] | C=7c1onc(C)c1S5(=O)=O.Cc1cccc(C=7)c1.N15CCC6CC1.N14CCC(C)CC1.C46=O |
CHEMBL1366510 | Cn1cc(CN(CCO)Cc2cccs2)c(-c2cccc(Cl)c2)n1 | [C][N][C][=C][Branch1][S][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cn1cc7c8n1.c18cccc(Cl)c1.c16cccs1.N345.C4CO.C37.C56 |
CHEMBL1366511 | NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CNCC[C@H]1N | [N][C][C][C][C@@H1][Branch2][Branch1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N]... | C%15(CCC(=O)O)CC(=O)O.NCCCC%13CC3=O.c18c[nH]c2ccccc12.C14CCCCC15.C%14(C7)CC%10=O.C%11(=O)CC%16C8.C16CNCCC1N.c17ccccc1.C95=O.C%126=O.N34.N9%14.N%10%15.N%11%13.N%12%16 |
CHEMBL4940772 | Oc1ccnc([C@H]2CC[C@H](Nc3ncccn3)CC2)n1 | [O][C][=C][C][=N][C][Branch2][Ring1][Ring2][C@H1][C][C][C@H1][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | Oc1ccnc6n1.C16CCC5CC1.c14ncccn1.N45 |
CHEMBL4940773 | CCn1nc(C)c(-c2ccc(C(=O)N3CCC4(CCO4)CC3)cc2)c1C | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][#Branch1][C] | N15CCC2(CCO2)CC1.n17nc(C)c8c1C.c18ccc6cc1.C56=O.CC7 |
CHEMBL4940774 | NC(=O)N1CCC[C@H](C(=O)OCCc2ccccc2C(F)(F)F)C1 | [N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1] | N14CCCC6C1.c17ccccc18.C8(F)(F)F.NC4=O.C36=O.C5C7.O35 |
CHEMBL4940775 | O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1ccc(F)cc1F | [O][=C][Branch2][Ring1][=N][N][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16nn7c(=O)c2ccccc12.c15ccc(F)cc1F.C17CCCC1.O=C35.N34.C46 |
CHEMBL4940776 | Cc1nccn1CCN(C)Cc1ccc(-n2ccnc2)cc1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.Cc1nccn15.n17ccnc1.C5C3.N34C.C46 |
CHEMBL4940777 | COc1cccc(NC(=O)c2c(C)oc3ncn(Cc4ccccc4)c(=O)c23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=C][=C][Ring2][Ring1][O] | c18c(C)oc2ncn9c(=O)c12.c16cccc7c1.c1%10ccccc1.C58=O.CO6.N57.C9%10 |
CHEMBL4940778 | COCCN(Cc1ccsc1)S(=O)(=O)c1cnn(C)c1 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.c16ccsc1.C2C3.N345.CO2.C46 |
CHEMBL4940779 | Cc1nnc(CN2CCC(CNC(=O)c3ccccc3)CC2)o1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][O][Ring2][Ring1][=Branch1] | N15CCC9CC1.Cc1nnc8o1.c17ccccc1.C47=O.C58.C69.N46 |
CHEMBL1366512 | Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1F | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1c4sc2c1c(=O)n7c(=O)n25.c17ccc(Cl)cc1.c16ccccc1F.C34=O.N3(C)C.C56 |
CHEMBL1877099 | CCN(CC)CCNC(=O)CCN1N=C(c2ccccc2)CCC1=O | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][N][=O] | N18N=C(c2ccccc2)CCC1=O.C3(=O)CC8.N456.C6C7.CC4.C5C.N37 |
CHEMBL1161274 | N=C(N)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | [N][=C][Branch1][C][N][N][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | C4CCCCCCC2=O.C5(CC(=O)O)C3=O.C6(C7)C(=O)O.c17ccccc1.N=C(N)N4.N25.N36 |
CHEMBL1165241 | Cc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | C=5c1ccc(O)c(O)c1.Cc1cccc4c1.C3(=O)C=5.N34 |
CHEMBL1161196 | CCN(CC)c1ccc(/C=N\CC(C)(C)CNCCNCC(C)(C)C/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring2][=N][/C][=N][\C][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][/N][=C][/C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][O][C][Branch1][C][O][=C][Ring2][Ring2][Branch1] | c1%12ccc(C=NCC(C)(C)C6)c(O)c1.C9C(C)(C)CN=Cc1ccc4cc1O.N35%12.C7C8.N%10%114.CC3.C5C.N67.N89.C%10C.C%11C |
CHEMBL4940788 | CCCc1cnc(NCc2cscn2)s1 | [C][C][C][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][S][Ring1][N] | c15cnc4s1.c16cscn1.CCC5.N34.C36 |
CHEMBL4940789 | CCCc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)no1 | [C][C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@H1][O][C][C][C@@H1][Ring1][#Branch1][Ring1][Branch1][=N][O][Ring1][#C] | C15CC2OCCC12.c17cc6no1.CCC7.C46=O.N45 |
CHEMBL4940790 | C[C@@H](C(=O)N1CCC2(CCc3ccccc32)CC1)c1n[nH]c(=O)c2ccccc12 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | N14CCC2(CCc3ccccc32)CC1.c15n[nH]c(=O)c2ccccc12.CC5C4=O |
CHEMBL4940791 | CCn1c(CN[C@@H](C)c2ccccc2Cl)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 | [C][C][N][C][Branch1][S][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][=N] | n17c8nc2cc(S6(=O)=O)ccc21.c19ccccc1Cl.N16CCCCC1.C59C.CC7.C48.N45 |
CHEMBL4940792 | COCCc1noc(-c2nn(-c3ccccc3F)c3c2CCC3)n1 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c17nn6c2c1CCC2.c16ccccc1F.c15noc7n1.C4C5.CO4 |
CHEMBL4940793 | CC(C)(C)CC(C)(C)c1ccc(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | C5(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)CC6(C)C.c16ccc4cc1.C23=O.O24.N35 |
CHEMBL4940794 | CC(C)(C)OC(=O)NC1CCN(c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][=N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1] | c17ncc(S(=O)(=O)c2ccccc2)c(N)n1.C18CCN7CC1.CC6(C)C.C45=O.O46.N58 |
CHEMBL4940795 | Cc1cnc(C2CC2)n1CCC1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 | [C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c15ccc2[nH]ccc2c1.Cc1cnc8n16.C17CCN4CC1.C18CC1.C6C7.C45=O |
CHEMBL4940796 | COCc1cc(=O)n(Cc2cccc(OC)c2)c(N2CCCC2)n1 | [C][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | c17cc(=O)n6c5n1.c18cccc4c1.N15CCCC1.CO3.C37.C68.O4C |
CHEMBL1214875 | CCCCCc1ccc(-c2cn(C[C@@H]3O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1 | [C][C][C][C][C][C][=C][C][=C][Branch2][#Branch1][Ring1][C][=C][N][Branch2][=Branch1][Branch2][C][C@@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][NH1][C][Branch1][C][N][=... | n1%13cnc2c(=O)[nH]c(N)nc21.C1%10OC8C(O)C(O)C1O.O8P(=O)([O-])OP(=O)([O-])O7.C1%11OC%13C(O)C1O.c1%12ccc%14cc1.c1%14cn9nn1.CCCCC%12.C9%10.C7%11 |
CHEMBL1367106 | C[N@+]12CC[C@H](CC1)C(=C(c1ccccc1)c1ccccc1)C2 | [C][N@+1][C][C][C@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch2][Ring1][Ring2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | C=3(c1ccccc1)c1ccccc1.C[N+]12CCC(CC1)C=3C2 |
CHEMBL1367835 | O=C(Nc1ccc(Br)cc1F)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C] | c15ccc(Br)cc1F.S4(=O)(=O)c1c[nH]cn1.C16CCCN4C1.O=C36.N35 |
CHEMBL4940809 | CN(Cc1ccc(C(F)(F)F)nc1)CC1(CO)CCCC1 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] | c17ccc4nc1.C156CCCC1.C4(F)(F)F.CN23.C27.C35.C6O |
CHEMBL4940810 | COc1ccc(-c2oc(=O)n(Cc3ccco3)c2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch2] | c18oc(=O)n6c19.c14ccc8cc1.c19ccc5cc1.c17ccco1.CO4.C67.O5C |
CHEMBL4940811 | Nc1c(Oc2cccc3cccnc23)ncnc1N1CCCCC1 | [N][C][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][N][=C][Ring1][P][N][C][C][C][C][C][Ring1][=Branch1] | c15cccc2cccnc12.Nc1c4ncnc16.N16CCCCC1.O45 |
CHEMBL4940812 | CCN(C(=O)c1cccc2c1OCC2)[C@H]1CCS(=O)(=O)C1 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c16cccc2c1OCC2.C15CCS(=O)(=O)C1.N345.C36=O.CC4 |
CHEMBL4940813 | C#CCOC(=O)c1cn(CC(=O)N2CCCC2)nn1 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=N] | c16cn7nn1.N14CCCC1.C7C4=O.C#CC5.C36=O.O35 |
CHEMBL1367969 | O=C(COc1ccccc1Cl)NCC1(N2CCOCC2)CCCCC1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | c15ccccc1Cl.C178CCCCC1.N17CCOCC1.O=C3C4.O45.N36.C68 |
CHEMBL1367970 | CC(C)Cn1c(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)nc2ccccc2c1=O | [C][C][Branch1][C][C][C][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][C][O][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | n17c8nc2ccccc2c1=O.c16ccc2[nH]c(O)nc2c1.CC(C)C7.C5C4=O.S58.N46 |
CHEMBL1367971 | COC(=O)c1c(SC)nc2ccccc2c1OCc1ccc(C)cc1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][N][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16c8nc2ccccc2c15.c17ccc(C)cc1C.C36=O.CO3.S8C.O45.C47 |
CHEMBL1367972 | CCOc1ccc(CNC(=O)C2=Cc3cccc(OC)c3OC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | C4(=O)C1=Cc2cccc7c2OC1.c16ccc9cc1.CC5.O56.C89.N48.O7C |
CHEMBL4940828 | Cn1nc2n(c1=O)CCN(C(=O)Cc1ccccc1F)CC2 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring1] | Cn1nc2n(c1=O)CCN3CC2.c14ccccc1F.C3(=O)C4 |
CHEMBL4940829 | Cc1c(-c2nnc(C(=O)N3CCCCCC3)o2)oc2c(C)cccc12 | [C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][=C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1] | Cc1c6oc2c(C)cccc12.N14CCCCCC1.c16nnc5o1.C45=O |
CHEMBL4940830 | O=C(N1CCN(CCCO)CC1)N1CCN(Cc2ccccc2)CC1 | [O][=C][Branch1][#C][N][C][C][N][Branch1][Branch1][C][C][C][O][C][C][Ring1][#Branch2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN5CC1.N14CCN6CC1.c17ccccc1.C5CCO.O=C34.C67 |
CHEMBL4940831 | CCc1nc(C)ncc1C(=O)N[C@@H](C)C(C)(C)C | [C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | c15nc(C)ncc14.C3(C)C(C)(C)C.C24=O.CC5.N23 |
CHEMBL4940832 | N#Cc1ccc(C2=CCN(C(=O)c3cncc(N4CCOCC4)c3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | N#Cc1ccc(C2=CCN5CC2)cc1.c17cncc6c1.N16CCOCC1.C57=O |
CHEMBL4940833 | Cc1cc(C)c(-c2cnc(-n3cnnc3)c(C)c2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=C][N][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c15cnc4c(C)c1.n14cnnc1 |
CHEMBL1367973 | COC(=O)c1cc2ccsc2n1Cc1ccccc1F | [C][O][C][=Branch1][C][=O][C][=C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cc2ccsc2n15.c16ccccc1F.C34=O.CO3.C56 |
CHEMBL1367974 | CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2 | [C][N][Branch1][C][C][C][C][C][N][C][=C][Branch2][Ring1][S][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Ring2][Ring1][Branch1][=O][C][C][C][Ring2][Ring1][Branch2] | n19c2c(c%10nc1=O)CCC2.c18cccc2ccccc12.C6CC9.C7C5=O.CN6C.S7%10.N58 |
CHEMBL1368915 | CCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][Rin... | n1%11cc%10c(=O)c2cc(S8(=O)=O)ccc21.c1%12ccc5c6c1.C19CCCCC1.C4%10=O.C7C%12.N89C.CC%11.N47.O5C.O6C |
CHEMBL1368916 | CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(N)=O | [C][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][... | C%18(=O)C8CCCN=C(N)N.c1%12c[nH]c2ccccc12.CCCCC4C(N)=O.C19CCCN1%14.C1%10CCCN1%15.C%15(=O)C5C%11.c1%11ccccc1.C%16(=O)C6C%12.C%17(=O)C7C.C%20(C)(C)C.C%139=O.C%14%10=O.C3%19=O.N%134.N%165.N%176.N%187.N%198.O3%20 |
CHEMBL1368917 | Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc7cc1S6(=O)=O.N14C(C)CCCC1C.N16CCOCC1.C5C4=O.C37=O.O35 |
CHEMBL4940845 | COC(=O)Nc1ccc(NCc2c(C)nn(C)c2C)cc1F | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring1][S][F] | c16ccc7cc1F.c18c(C)nn(C)c1C.C34=O.CO3.N46.N57.C58 |
CHEMBL4940846 | COc1nc(CNS(=O)(=O)c2c(C)n[nH]c2C)nc(N(C)C)n1 | [C][O][C][=N][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | S5(=O)(=O)c1c(C)n[nH]c1C.c13nc6nc7n1.N6(C)C.CO3.C47.N45 |
CHEMBL4940847 | CCOc1cc2c(cc1CN1C[C@@H]3CC[C@H](C1)C(=O)N3)CCC2 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring2][Ring1][C] | c15cc2c(cc17)CCC2.N16CC2CCC(C1)C(=O)N2.CC4.O45.C67 |
CHEMBL4940848 | CCOc1ccccc1C(=O)NCc1nc2cccnc2n1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c18nc2cccnc2n1C.c15ccccc17.C37=O.CC4.O45.N36.C68 |
CHEMBL4940849 | Cc1nc(-c2ccc3c(c2)n(CC(=O)Nc2ccc4c(c2)OCO4)c(=O)n3C(C)C)no1 | [C][C][=N][C][Branch2][Ring2][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][Branch1][C][C][C][=N][O][Ring2][Ring1][#C] | c19ccc2c(c1)n7c(=O)n28.c16ccc2c(c1)OCO2.Cc1nc9no1.C7C5=O.C8(C)C.N56 |
CHEMBL4940850 | COC[C@@H](O)CCNC(=O)NC1CCC(C)(C)CC1 | [C][O][C][C@@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C16CCC(C)(C)CC1.C4C(O)CC5.C23=O.CO4.N25.N36 |
CHEMBL4940851 | O=C(Nc1ccc(-c2nccn2C(F)F)cc1)N1CCC[C@@H]1CO | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=C][Ring1][=C][N][C][C][C][C@@H1][Ring1][Branch1][C][O] | c15ccc8cc1.c18nccn16.N14CCCC17.O=C34.C6(F)F.N35.C7O |
CHEMBL4940852 | CCOC(=O)[C@@](NC(=O)CC)(N1CCc2ccccc2C1)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | N17CCc2ccccc2C1.C3(=O)C67C(F)(F)F.C4(=O)CC.CC5.O35.N46 |
CHEMBL1369043 | CCc1nc(SCC(=O)OC(C)C)c2ccccc2n1 | [C][C][C][=N][C][Branch1][=N][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c16nc7c2ccccc2n1.C5C3=O.C4(C)C.CC6.S57.O34 |
CHEMBL1369045 | CC(=O)c1ccc(-c2nc3ccccc3n2C)o1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][O][Ring1][#C] | c15nc2ccccc2n1C.c14ccc5o1.CC4=O |
CHEMBL1369046 | CCN(CC)S(=O)(=O)N1CCC(C(=O)NCCN2CCOCC2)CC1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][P] | N45S(=O)(=O)N1CCC8CC1.N17CCOCC1.C38=O.C6C7.CC4.C5C.N36 |
CHEMBL1369047 | CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1 | [C][N][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | CN(C)C=CC3=O.c13cnc4s1.c14ccccn1 |
CHEMBL1370251 | Cc1nc(-c2ccccc2)sc1C(N)=O | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Branch1][C][N][=O] | Cc1nc4sc13.c14ccccc1.C3(N)=O |
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