PC-Compounds ::= { { id { id cid 17374028 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 3, 4, 7, 28, 18, 9, 11, 18, 25, 43, 54, 55, 9, 10, 15, 14, 13, 18, 12, 13, 16, 20, 33, 21, 24, 22, 34, 17, 35, 19, 26, 23, 27, 23, 36, 22, 37, 38, 39, 40, 41, 42, 29, 30, 44, 45, 46, 47, 48, 49, 31, 32, 31, 50, 32, 51, 52, 53 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 55321, 10, -4 }, { 38, 10, -1 }, { 65321, 10, -4 }, { 45321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 29176, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 22977, 10, -4 }, { 29248, 10, -4 }, { 35376, 10, -4 }, { 6069, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 6069, 10, -3 }, { 49951, 10, -4 } }, y { { 4345, 10, -3 }, { 345, 10, -3 }, { 4345, 10, -3 }, { 4345, 10, -3 }, { -3155, 10, -3 }, { 345, 10, -3 }, { 5345, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { -1155, 10, -3 }, { -2655, 10, -3 }, { -3155, 10, -3 }, { -1655, 10, -3 }, { -31897, 10, -4 }, { -11203, 10, -4 }, { -4155, 10, -3 }, { -4655, 10, -3 }, { -155, 10, -3 }, { -4155, 10, -3 }, { -2655, 10, -3 }, { -26758, 10, -4 }, { -16342, 10, -4 }, { -3155, 10, -3 }, { -41896, 10, -4 }, { 1345, 10, -3 }, { -5655, 10, -3 }, { -4655, 10, -3 }, { 3345, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { -1345, 10, -3 }, { -5004, 10, -4 }, { -4465, 10, -3 }, { -2035, 10, -3 }, { -29879, 10, -4 }, { -13221, 10, -4 }, { -2845, 10, -3 }, { -41968, 10, -4 }, { -48096, 10, -4 }, { -41824, 10, -4 }, { 35, 10, -3 }, { -5655, 10, -3 }, { -6275, 10, -3 }, { -5655, 10, -3 }, { -51919, 10, -4 }, { -4965, 10, -3 }, { -41181, 10, -4 }, { 1535, 10, -3 }, { 1535, 10, -3 }, { 3155, 10, -3 }, { 3155, 10, -3 }, { 5655, 10, -3 }, { 5655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 8, 9, 10, 11, 12, 12, 14, 15, 16, 17, 19, 20, 21, 25, 25, 28, 28, 29, 30 }, aid2 { 9, 11, 9, 10, 15, 14, 13, 13, 16, 20, 21, 22, 17, 19, 23, 23, 22, 29, 30, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 759, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 C1000000000000B1F400001E04104000000C0881DE0032C1F2C81002A80325725470C280302502 200898393064D80820F2C09591842108609400C8C9871C88C08EC0040200001200008008040000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quino line-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)-4-qu inolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylpheny l)quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quino line-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quino line-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)cinch oninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23N3O3S/c1-15-7-8-18(13-17(15)3)23-14-22(21-6 -4-5-16(2)24(21)28-23)25(29)27-19-9-11-20(12-10-19)32(26,30)31/h4-14H,1-3H3,(H ,27,29)(H2,26,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RDUDMQGGHIBWHR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC(=C(C=C3)C)C)C(=O)NC4=CC=C(C =C4)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC(=C(C=C3)C)C)C(=O)NC4=CC=C(C =C4)S(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.14601278" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }