PC-Compounds ::= { { id { id cid 10564480 }, 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 }, element { o, o, n, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 13, 4, 7, 22, 9, 12, 6, 9, 15, 13, 17, 10, 14, 10, 11, 16, 23, 21, 24, 25, 13, 26, 18, 27, 19, 28, 18, 29, 20, 30, 31, 20, 32, 33, 34, 35, 36 }, order { double, double, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 98222, 10, -4 }, { 3732, 10, -3 }, { 98222, 10, -4 }, { 45981, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 66592, 10, -4 }, { 6001, 10, -3 }, { 9815, 10, -3 }, { 31951, 10, -4 }, { 9815, 10, -3 }, { 45981, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -10347, 10, -4 }, { 5, 10, -1 }, { 10347, 10, -4 }, { 1, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -5, 10, -1 }, { -162, 10, -2 }, { -162, 10, -2 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 81, 10, -2 }, { 81, 10, -2 }, { -16546, 10, -4 }, { 81, 10, -2 }, { 16546, 10, -4 }, { 162, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 8, 14, 15, 16, 17, 19 }, aid2 { 6, 15, 17, 10, 14, 10, 16, 18, 19, 18, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 454, 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 3 }, { 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 1 }, { 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 '00000371C07A30000000000000000000000000000000000000003060 80000000000000814000001E00100000000C0C81980032C082C000008802A45240008200002502 000888018064C8082032C095B1842108609000C8C9C71989808E80000040001000000000008000 200000000000000000'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 "2-(3-ethylanilino)naphthalene-1,4-dione" }, { 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 "2-(3-ethylanilino)naphthalene-1,4-dione" }, { 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 "2-(3-ethylanilino)naphthalene-1,4-dione" }, { 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 "2-(3-ethylanilino)naphthalene-1,4-dione" }, { 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 "2-[(3-ethylphenyl)amino]naphthalene-1,4-dione" }, { 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 "2-(3-ethylanilino)-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15NO2/c1-2-12-6-5-7-13(10-12)19-16-11-17(20)1 4-8-3-4-9-15(14)18(16)21/h3-11,19H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AGORDDCGYYPZCV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "277.110278721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC(=CC=C1)NC2=CC(=O)C3=CC=CC=C3C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC(=CC=C1)NC2=CC(=O)C3=CC=CC=C3C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 462, 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 "277.110278721" } }, count { heavy-atom 21, 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 } } }