PC-Compounds ::= { { id { id cid 54680873 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 8, 29, 10, 9, 10, 23, 6, 8, 10, 11, 21, 22, 8, 9, 12, 13, 14, 15, 16, 24, 17, 25, 18, 26, 19, 27, 17, 28, 20, 30, 20, 31, 32 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 76607, 10, -4 }, { 68636, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 23284, 10, -4 }, { 60671, 10, -4 }, { 89942, 10, -4 }, { 103972, 10, -4 }, { 103972, 10, -4 } }, y { { 6792, 10, -4 }, { 1655, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { 655, 10, -3 }, { 155, 10, -3 }, { 655, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { 155, 10, -3 }, { 6897, 10, -4 }, { -13797, 10, -4 }, { -845, 10, -3 }, { 655, 10, -3 }, { 1758, 10, -4 }, { -8658, 10, -4 }, { -1345, 10, -3 }, { 155, 10, -3 }, { -845, 10, -3 }, { 113, 10, -2 }, { 113, 10, -2 }, { -1965, 10, -3 }, { 13096, 10, -4 }, { -19996, 10, -4 }, { -1155, 10, -3 }, { 1275, 10, -3 }, { -11779, 10, -4 }, { 1965, 10, -3 }, { -1965, 10, -3 }, { 465, 10, -3 }, { -1155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 7, 9, 11, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 9, 10, 8, 10, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 17, 20, 20 } } } } } }, 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 { 415, 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 2 }, { 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 2 }, { 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 '00000371C07A30000400000000000000000000000000000000003060 80000000000000814000001E02100800000C0E81982030C082C002008802255250008200002127 00088801006EC8082632C1939184700866D401C8D90798C8A08E00004020000200000000804000 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 "3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one" }, { 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 "6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one" }, { 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 "3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one" }, { 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 "3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one" }, { 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 "6-chloranyl-4-oxidanyl-3-(phenylmethyl)-1H-quinolin-2-one" }, { 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 "3-benzyl-6-chloro-4-hydroxy-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12ClNO2/c17-11-6-7-14-12(9-11)15(19)13(16(20) 18-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UPOCVBGJUWKZNY-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 { 33, 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 "285.0556563" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12ClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "285.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O" }, { 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 { 493, 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 "285.0556563" } }, count { heavy-atom 20, 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 } } }