PC-Compounds ::= { { id { id cid 6895051 }, 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 }, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 7, 7, 6, 8, 13, 8, 11, 24, 25, 9, 12, 14, 11, 13, 15, 16, 17, 18, 19, 30, 20, 31, 22, 32, 21, 33, 34, 35, 36, 21, 37, 22, 38, 39, 40, 24, 25, 26, 41, 27, 28, 42, 29, 43, 29, 44, 45 }, order { double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 4, right 24, rtop 23, rbottom 41, parity same, 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, 41, 42, 43, 44, 45 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 86671, 10, -4 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 95331, 10, -4 } }, y { { -75, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { 225, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 7292, 10, -4 }, { 325, 10, -2 }, { 17708, 10, -4 }, { -125, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 356, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 194, 10, -2 }, { 75, 10, -2 }, { 13, 10, -2 }, { 75, 10, -2 }, { 437, 10, -2 }, { 4171, 10, -4 }, { 356, 10, -2 }, { 20829, 10, -4 }, { -106, 10, -2 }, { -13, 10, -2 }, { -337, 10, -2 }, { -94, 10, -2 }, { -256, 10, -2 } }, 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 { 4, 4, 5, 5, 9, 9, 10, 10, 10, 11, 12, 14, 15, 16, 17, 19, 20, 23, 23, 25, 26, 27, 28 }, aid2 { 8, 13, 8, 11, 12, 14, 11, 13, 15, 16, 17, 19, 20, 22, 21, 21, 22, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000815000001E000C0000000C08C1980433C082104000A902377377009200012402 003B88012064DA0820BA80DD91842188608C0088C9C71888808E80000000001200000000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(E)-(2-nitrophenyl)methyleneamino]-2-(o-tolyl)quinazoli n-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino] -4-quinazolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methyliden eamino]quinazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino] quinazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino] quinazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(E)-(2-nitrobenzylidene)amino]-2-(o-tolyl)quinazolin-4- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H16N4O3/c1-15-8-2-4-10-17(15)21-24-19-12-6-5-1 1-18(19)22(27)25(21)23-14-16-9-3-7-13-20(16)26(28)29/h2-14H,1H3/b23-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RMFXCSXURBKJBM-OEAKJJBVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 44, 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 "384.12224039" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H16N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2N=CC4=CC=CC=C4[N+](=O)[O -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1C2=NC3=CC=CC=C3C(=O)N2/N=C/C4=CC=CC=C4[N+](=O) [O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 908, 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 "384.12224039" } }, count { heavy-atom 29, 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 } } }