PC-Compounds ::= { { id { id cid 6532827 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 15, 15, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 4, 40, 13, 19, 14, 19, 6, 14, 32, 17, 34, 12, 14, 9, 10, 15, 13, 17, 16, 18, 12, 19, 21, 23, 20, 22, 27, 20, 28, 29, 24, 30, 31, 25, 33, 24, 36, 26, 35, 37, 26, 38, 39 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 8, lbottom 13, right 17, rtop 29, rbottom 6, parity opposite, 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, 37, 38, 39, 40 }, conformers { { x { { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 90241, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 90241, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 99301, 10, -4 }, { 29061, 10, -4 }, { 99301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90169, 10, -4 }, { 72641, 10, -4 }, { 7801, 10, -3 }, { 90169, 10, -4 }, { 58612, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 104659, 10, -4 }, { 104659, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 } }, y { { -27673, 10, -4 }, { 17327, 10, -4 }, { -37673, 10, -4 }, { -22673, 10, -4 }, { -7673, 10, -4 }, { 2327, 10, -4 }, { -7673, 10, -4 }, { 22327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { -22673, 10, -4 }, { -12673, 10, -4 }, { 22327, 10, -4 }, { -12673, 10, -4 }, { 1698, 10, -3 }, { 37327, 10, -4 }, { 7327, 10, -4 }, { 37673, 10, -4 }, { -27673, 10, -4 }, { 32327, 10, -4 }, { -2802, 10, -3 }, { 22118, 10, -4 }, { -7327, 10, -4 }, { 32535, 10, -4 }, { -22882, 10, -4 }, { -12465, 10, -4 }, { 1078, 10, -3 }, { 43527, 10, -4 }, { 4227, 10, -4 }, { 43873, 10, -4 }, { 35427, 10, -4 }, { -10773, 10, -4 }, { -3422, 10, -3 }, { 5427, 10, -4 }, { -1127, 10, -4 }, { 18998, 10, -4 }, { 35656, 10, -4 }, { -26002, 10, -4 }, { -9344, 10, -4 }, { -33873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 10, 11, 11, 11, 12, 15, 18, 21, 22, 23, 25 }, aid2 { 14, 19, 12, 14, 10, 15, 18, 12, 19, 21, 23, 22, 24, 25, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 684, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 '00000371C07BB0000000000000000000000000000000000000003060 81000000000000814000001E001C0800000C0CC1980431C082720000A802A55674008200012402 022DA8810064C888203A80DD9184218860810208C9C71888808E80000000001200000000000000 240000000000000000'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 "3-hydroxy-2-[2-[(Z)-(2-oxo-1-naphthylidene)methyl]hydrazin o]quinazolin-4-one" }, { 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 "3-hydroxy-2-[[(Z)-(2-oxo-1-naphthalenylidene)methyl]hydraz o]-4-quinazolinone" }, { 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 "3-hydroxy-2-[2-[(Z)-(2-oxonaphthalen-1-ylidene)meth yl]hydrazinyl]quinazolin-4-one" }, { 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 "3-hydroxy-2-[2-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]hydr azinyl]quinazolin-4-one" }, { 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 "3-oxidanyl-2-[2-[(Z)-(2-oxidanylidenenaphthalen-1-ylidene) methyl]hydrazinyl]quinazolin-4-one" }, { 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 "3-hydroxy-2-[N '-[(Z)-(2-keto-1-naphthylidene)methyl]hydrazino]quinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14N4O3/c24-17-10-9-12-5-1-2-6-13(12)15(17)11- 20-22-19-21-16-8-4-3-7-14(16)18(25)23(19)26/h1-11,20,26H,(H,21,22)/b15-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMMYVYGVASVMBD-PTNGSMBKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "346.10659032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.3" }, { 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=C2C(=C1)C=CC(=O)C2=CNNC3=NC4=CC=CC=C4C(=O)N3O" }, { 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\2C(=C1)C=CC(=O)/C2=C\NNC3=NC4=CC=CC=C4C(=O)N3O" }, { 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 { 94, 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 "346.10659032" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }