PC-Compounds ::= { { id { id cid 69228216 }, 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 { o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 9, 13, 12, 34, 19, 23, 6, 8, 24, 11, 26, 23, 35, 36, 9, 10, 11, 12, 14, 25, 16, 15, 18, 17, 27, 20, 23, 19, 28, 19, 29, 21, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 5, lbottom 9, right 10, rtop 12, rbottom 14, parity any, type planar } }, 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 { { 60291, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 7188, 10, -3 }, { 346, 10, -2 }, { 3769, 10, -3 }, { 88822, 10, -4 }, { 4269, 10, -3 }, { 5078, 10, -3 }, { 4269, 10, -3 }, { 4769, 10, -3 }, { 3403, 10, -3 }, { 67722, 10, -4 }, { 5135, 10, -3 }, { 77233, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 65643, 10, -4 }, { 4269, 10, -3 }, { 84664, 10, -4 }, { 73074, 10, -4 }, { 82585, 10, -4 }, { 79312, 10, -4 }, { 28703, 10, -4 }, { 51334, 10, -4 }, { 34046, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 59746, 10, -4 }, { 90561, 10, -4 }, { 71785, 10, -4 }, { 87192, 10, -4 }, { 2, 10, 0 }, { 90111, 10, -4 }, { 9343, 10, -3 } }, y { { 9812, 10, -4 }, { -2976, 10, -4 }, { -32976, 10, -4 }, { -306, 10, -3 }, { 12902, 10, -4 }, { 22412, 10, -4 }, { 541, 10, -4 }, { 7024, 10, -4 }, { 12902, 10, -4 }, { -2976, 10, -4 }, { 22412, 10, -4 }, { -7976, 10, -4 }, { 16503, 10, -4 }, { -7976, 10, -4 }, { 13413, 10, -4 }, { -17976, 10, -4 }, { -17976, 10, -4 }, { 26285, 10, -4 }, { -22976, 10, -4 }, { 20104, 10, -4 }, { 32976, 10, -4 }, { 29886, 10, -4 }, { 3631, 10, -4 }, { 10986, 10, -4 }, { 27428, 10, -4 }, { 27428, 10, -4 }, { -4876, 10, -4 }, { -21076, 10, -4 }, { -21076, 10, -4 }, { 282, 10, -2 }, { 18188, 10, -4 }, { 3904, 10, -3 }, { 34034, 10, -4 }, { -6076, 10, -4 }, { -5523, 10, -4 }, { 469, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 13, 13, 15, 18, 20, 21 }, aid2 { 10, 15, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 66, 10, 1 } }, { 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 6 }, { 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371C07B38000000000000000000000000000001000000003040 00000000000000010000001E00180800000C0CC198043006806206008802A55650008208002420 0218A881060CC80E263684B51B837960E6E01108B98798C8208E00000000000800000000000000 100000000000000000'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 "2-[[3-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-1,2-d ihydropyrazol-4-yl]oxy]benzamide" }, { 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 "2-[[3-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)-1,2-di hydropyrazol-4-yl]oxy]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 "2-[[3-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-di hydropyrazol-4-yl]oxy]benzamide" }, { 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 "2-[[3-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-1,2-di hydropyrazol-4-yl]oxy]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 "2-[[3-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-yli dene)-1,2-dihydropyrazol-4-yl]oxy]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 "2-[[3-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)-3-py razolin-4-yl]oxy]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13N3O4/c17-16(22)11-3-1-2-4-13(11)23-14-8-18- 19-15(14)10-6-5-9(20)7-12(10)21/h1-8,18-19,21H,(H2,17,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZTGIJQUFFNLPP-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 { 8, 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 "311.09060590" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C(=O)N)OC2=CNNC2=C3C=CC(=O)C=C3O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C(=O)N)OC2=CNNC2=C3C=CC(=O)C=C3O" }, { 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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.09060590" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }