PC-Compounds ::= { { id { id cid 4085011 }, 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 }, element { cl, cl, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 14, 20, 9, 11, 9, 10, 11, 8, 11, 21, 8, 9, 12, 13, 14, 15, 16, 22, 17, 23, 18, 19, 24, 17, 25, 26, 20, 27, 20, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { -206, 10, -2 }, { -206, 10, -2 }, { -156, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -5947, 10, -4 }, { 14747, 10, -4 }, { -156, 10, -2 }, { -6, 10, -2 }, { -808, 10, -4 }, { 9608, 10, -4 }, { -206, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { 206, 10, -2 }, { -12146, 10, -4 }, { 20946, 10, -4 }, { 56, 10, -2 }, { -3929, 10, -4 }, { 12729, 10, -4 }, { -268, 10, -2 }, { -25, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 9, 11, 8, 11, 8, 9, 12, 13, 14, 15, 16, 17, 18, 19, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 418, 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 2 }, { 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 1 }, { 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 1 }, { 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 '00000371C07330000600000000000000000000000000000000003C60 80000000000000B14000001E02100000000C0A81982031C083C000008802255250008200002507 000888010066C888203AC1D791C42188689522C8C9E71888008E00004000008200100000800001 040020000000000000'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-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione" }, { 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 "3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dichlorophenyl)-1H-quinazoline-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H8Cl2N2O2/c15-8-5-6-12(10(16)7-8)18-13(19)9-3- 1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KKNRTLHADHUMRY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "305.9962829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H8Cl2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=C(C=C(C=C3)Cl)Cl" }, { 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 { 494, 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 "305.9962829" } }, count { heavy-atom 20, 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 } } }