PC-Compounds ::= { { id { id cid 54676522 }, 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, 46, 47, 48, 49 }, element { o, o, o, o, o, o, o, o, n, c, c, c, 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 }, charge { { aid 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 18, 22, 19, 23, 14, 44, 15, 45, 18, 19, 9, 9, 26, 11, 12, 13, 35, 14, 18, 15, 19, 20, 21, 16, 17, 22, 27, 23, 28, 24, 36, 25, 37, 29, 30, 26, 38, 26, 39, 31, 40, 32, 41, 33, 42, 34, 43, 33, 46, 34, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 98901, 10, -4 }, { 29061, 10, -4 }, { 98901, 10, -4 }, { 2, 10, 0 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 107962, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 41291, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 113319, 10, -4 } }, y { { -3, 10, 0 }, { -3, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { -9653, 10, -4 }, { -9653, 10, -4 }, { -30347, 10, -4 }, { -30347, 10, -4 }, { -14792, 10, -4 }, { -14792, 10, -4 }, { -25208, 10, -4 }, { -25208, 10, -4 }, { -162, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { -3454, 10, -4 }, { -3454, 10, -4 }, { -36546, 10, -4 }, { -36546, 10, -4 }, { 31, 10, -2 }, { 31, 10, -2 }, { -11671, 10, -4 }, { -11671, 10, -4 }, { -28329, 10, -4 }, { -28329, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 20, 21, 22, 23, 24, 25, 27, 28, 29, 30, 31, 32 }, aid2 { 18, 22, 19, 23, 14, 18, 15, 19, 20, 21, 16, 17, 22, 27, 23, 28, 24, 25, 29, 30, 26, 26, 31, 32, 33, 34, 33, 34 } } } } } }, 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 { 868, 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 8 }, { 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 2 }, { 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 '00000371C07A3C000000000000000000000000000000000000003060 C1020000000000815000001E00040800000D0C81980030CE80104600890224D24B008208002022 00288801066CCA0C273284B19B827A20E5C01108F90798EEE88E88000000000800001000000000 100000000000000000'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 "4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(4-nitrophenyl )methyl]chromen-2-one" }, { 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 "4-hydroxy-3-[(4-hydroxy-2-oxo-1-benzopyran-3-yl)-(4-nitrop henyl)methyl]-1-benzopyran-2-one" }, { 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 "4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl) methyl]chromen-2-one" }, { 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 "4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-nitrophenyl) methyl]chromen-2-one" }, { 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 "3-[(4-nitrophenyl)-(4-oxidanyl-2-oxidanylidene-chromen-3-y l)methyl]-4-oxidanyl-chromen-2-one" }, { 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 "4-hydroxy-3-[(4-hydroxy-2-keto-chromen-3-yl)-(4-nitropheny l)methyl]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H15NO8/c27-22-15-5-1-3-7-17(15)33-24(29)20(22) 19(13-9-11-14(12-10-13)26(31)32)21-23(28)16-6-2-4-8-18(16)34-25(21)30/h1-12,19 ,27-28H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGZSNWHXIZDTOX-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 { 38, 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 "457.07976644" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H15NO8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.4" }, { 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(=C(C(=O)O2)C(C3=CC=C(C=C3)[N+](=O)[O-])C4= C(C5=CC=CC=C5OC4=O)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(=C(C(=O)O2)C(C3=CC=C(C=C3)[N+](=O)[O-])C4= C(C5=CC=CC=C5OC4=O)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 { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.07976644" } }, count { heavy-atom 34, 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 } } }