PC-Compounds ::= { { id { id cid 5148266 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23, 23 }, aid2 { 18, 9, 22, 9, 10, 26, 8, 18, 7, 8, 11, 9, 12, 13, 15, 16, 17, 24, 18, 25, 21, 27, 19, 20, 22, 19, 28, 20, 29, 21, 30, 31, 32, 33, 23, 34, 35, 36 }, order { single, double, double, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 } }, y { { -39827, 10, -4 }, { -4827, 10, -4 }, { 40173, 10, -4 }, { -4827, 10, -4 }, { -39827, 10, -4 }, { -24827, 10, -4 }, { -19827, 10, -4 }, { -34827, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { -1948, 10, -3 }, { -24827, 10, -4 }, { -40173, 10, -4 }, { 25173, 10, -4 }, { 10173, 10, -4 }, { 10173, 10, -4 }, { -24618, 10, -4 }, { -34827, 10, -4 }, { 20173, 10, -4 }, { 20173, 10, -4 }, { -35035, 10, -4 }, { 35173, 10, -4 }, { 40173, 10, -4 }, { -1328, 10, -3 }, { -21727, 10, -4 }, { -7927, 10, -4 }, { -46373, 10, -4 }, { 7073, 10, -4 }, { 7073, 10, -4 }, { -21498, 10, -4 }, { 23273, 10, -4 }, { 23273, 10, -4 }, { -38156, 10, -4 }, { 34804, 10, -4 }, { 43273, 10, -4 }, { 45543, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 6, 7, 8, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17 }, aid2 { 8, 18, 7, 8, 11, 12, 13, 15, 16, 17, 18, 21, 19, 20, 19, 20, 21 } } } } } }, 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 { 448, 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 3 }, { 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 1 }, { 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 3 }, { 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 '00000371C07B30000400000000000000000000000000000000003C60 80000000000000B1F400001E02100000000C0E819E2032C0F2C81000A803A57254008280202507 200898213066D80820F2C19791842108609400C8C9871C89C09E88000000000200001000000000 040000000000000000'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 "N-(4-acetylphenyl)-2-chloro-quinoline-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 "N-(4-acetylphenyl)-2-chloro-4-quinolinecarboxamide" }, { 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 "N-(4-acetylphenyl)-2-chloroquinoline-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 "N-(4-acetylphenyl)-2-chloroquinoline-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-chloranyl-N-(4-ethanoylphenyl)quinoline-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 "N-(4-acetylphenyl)-2-chloro-cinchoninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H13ClN2O2/c1-11(22)12-6-8-13(9-7-12)20-18(23)1 5-10-17(19)21-16-5-3-2-4-14(15)16/h2-10H,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IDSGYYPVCFUWSX-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 { 37, 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 "324.0665554" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H13ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)Cl" }, { 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 { 591, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.0665554" } }, count { heavy-atom 23, 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 } } }