PC-Compounds ::= { { id { id cid 4072379 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 21, 22, 40, 26, 41, 6, 7, 27, 10, 11, 21, 36, 8, 9, 10, 12, 11, 13, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 18, 32, 19, 33, 34, 35, 21, 22, 23, 24, 25, 37, 26, 38, 26, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 41291, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 7801, 10, -3 }, { 89962, 10, -4 } }, y { { 14573, 10, -4 }, { -427, 10, -4 }, { 29573, 10, -4 }, { -5427, 10, -4 }, { -35427, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { -20427, 10, -4 }, { -20427, 10, -4 }, { -30427, 10, -4 }, { -30427, 10, -4 }, { -1508, 10, -3 }, { -1508, 10, -3 }, { -35773, 10, -4 }, { -35773, 10, -4 }, { -20218, 10, -4 }, { -20218, 10, -4 }, { -30635, 10, -4 }, { -30635, 10, -4 }, { 14573, 10, -4 }, { 9573, 10, -4 }, { 9573, 10, -4 }, { 24573, 10, -4 }, { 14573, 10, -4 }, { 29573, 10, -4 }, { 24573, 10, -4 }, { -2327, 10, -4 }, { -888, 10, -3 }, { -888, 10, -3 }, { -41973, 10, -4 }, { -41973, 10, -4 }, { -17098, 10, -4 }, { -17098, 10, -4 }, { -33756, 10, -4 }, { -33756, 10, -4 }, { -3527, 10, -4 }, { 27673, 10, -4 }, { 11473, 10, -4 }, { 35773, 10, -4 }, { -3527, 10, -4 }, { 35773, 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 }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17, 20, 20, 22, 23, 24, 25 }, aid2 { 10, 11, 8, 9, 10, 12, 11, 13, 14, 15, 16, 17, 18, 19, 18, 19, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 481, 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 4 }, { 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 '00000371C07B30000000000000000000000000000000000000003C60 C1000000000000B1FC00001E00180800000C0C819E0030C6F26A1200A803257254008284202522 221AB821366CD80827F6C2D5D384754867E015C8D98798FCE4CE20000008000A00004000001000 140000000000000000'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'-acridin-9-yl-2,4-dihydroxy-benzohydrazide" }, { 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'-(9-acridinyl)-2,4-dihydroxybenzohydrazide" }, { 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'-acridin-9-yl-2,4-dihydroxybenzohydrazide" }, { 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'-acridin-9-yl-2,4-dihydroxybenzohydrazide" }, { 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 "N'-acridin-9-yl-2,4-bis(oxidanyl)benzohydrazide" }, { 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'-acridin-9-yl-2,4-dihydroxy-benzohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H15N3O3/c24-12-9-10-15(18(25)11-12)20(26)23-22 -19-13-5-1-3-7-16(13)21-17-8-4-2-6-14(17)19/h1-11,24-25H,(H,21,22)(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XJFIZXJHVSKWAV-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 { 45, 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 "345.11134135" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H15N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { 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=C2C(=C1)C(=C3C=CC=CC3=N2)NNC(=O)C4=C(C=C(C=C4)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=C2C(=C1)C(=C3C=CC=CC3=N2)NNC(=O)C4=C(C=C(C=C4)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 { 945, 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 "345.11134135" } }, count { heavy-atom 26, 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 } } }