PC-Compounds ::= { { id { id cid 70668755 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 16, 26, 17, 45, 14, 6, 14, 30, 24, 28, 7, 9, 11, 18, 9, 13, 16, 29, 14, 15, 17, 13, 31, 15, 19, 20, 32, 33, 22, 21, 34, 35, 36, 23, 24, 21, 37, 38, 25, 39, 27, 40, 41, 26, 42, 43, 28, 44, 46 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 34782, 10, -4 }, { 27166, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 39118, 10, -4 }, { 58517, 10, -4 }, { 67177, 10, -4 }, { 53147, 10, -4 }, { 58517, 10, -4 }, { 67368, 10, -4 }, { 75837, 10, -4 }, { 73568, 10, -4 }, { 44487, 10, -4 }, { 30457, 10, -4 }, { 25402, 10, -4 }, { 56438, 10, -4 }, { 70468, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 70468, 10, -4 }, { 21797, 10, -4 }, { 84497, 10, -4 } }, y { { 43933, 10, -4 }, { -11012, 10, -4 }, { 3988, 10, -4 }, { 3988, 10, -4 }, { -31012, 10, -4 }, { 13988, 10, -4 }, { 18988, 10, -4 }, { 28988, 10, -4 }, { 18988, 10, -4 }, { -11012, 10, -4 }, { 28988, 10, -4 }, { -26012, 10, -4 }, { 33988, 10, -4 }, { -1012, 10, -4 }, { -16012, 10, -4 }, { 33988, 10, -4 }, { -16012, 10, -4 }, { 13988, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { -26012, 10, -4 }, { 2992, 10, -3 }, { -41012, 10, -4 }, { -26012, 10, -4 }, { 37352, 10, -4 }, { 46012, 10, -4 }, { -46012, 10, -4 }, { -41012, 10, -4 }, { 15888, 10, -4 }, { 888, 10, -4 }, { 32088, 10, -4 }, { 40188, 10, -4 }, { -12912, 10, -4 }, { 8618, 10, -4 }, { 10888, 10, -4 }, { 19357, 10, -4 }, { -37212, 10, -4 }, { -29112, 10, -4 }, { 23856, 10, -4 }, { -44112, 10, -4 }, { -19812, 10, -4 }, { 36704, 10, -4 }, { 51676, 10, -4 }, { -52212, 10, -4 }, { -14112, 10, -4 }, { -44112, 10, -4 } }, 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 { 1, 1, 5, 5, 6, 6, 7, 8, 8, 10, 10, 11, 12, 12, 16, 17, 19, 19, 20, 22, 23, 25, 27 }, aid2 { 16, 26, 24, 28, 7, 9, 11, 9, 13, 15, 17, 13, 15, 20, 22, 21, 23, 24, 21, 25, 27, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 528, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001200000003C60 8000000000000001F400001E00100800000C0CE19A063EC692C81640A802BD77D4008288203522 2008D8213E6CD80C26F6C6B59B867968E6F411C8F987BCC8F08EE0000240000A0000C000048000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(2-furyl)-2-methyl-phenyl]-2-hydroxy-5-(3-pyridyl)ben zamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(2-furanyl)-2-methylphenyl]-2-hydroxy-5-(3-pyridinyl) benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(furan-2-yl)-2-methylphenyl]-2-hydroxy-5-pyrid in-3-ylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(furan-2-yl)-2-methylphenyl]-2-hydroxy-5-pyridin-3-yl benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(furan-2-yl)-2-methyl-phenyl]-2-oxidanyl-5-pyridin-3- yl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[5-(2-furyl)-2-methyl-phenyl]-2-hydroxy-5-(3-pyridyl)ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H18N2O3/c1-15-6-7-17(22-5-3-11-28-22)13-20(15) 25-23(27)19-12-16(8-9-21(19)26)18-4-2-10-24-14-18/h2-14,26H,1H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHDKPKWMSTVTCC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=CC=CO2)NC(=O)C3=C(C=CC(=C3)C4=CN=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=CC=CO2)NC(=O)C3=C(C=CC(=C3)C4=CN=CC=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 754, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.13174244" } }, count { heavy-atom 28, 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 } } }