PC-Compounds ::= { { id { id cid 54687518 }, 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, 50, 51, 52 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 47, 14, 24, 27, 24, 6, 7, 29, 30, 9, 31, 32, 17, 18, 12, 14, 15, 21, 33, 34, 11, 14, 22, 16, 23, 16, 24, 15, 19, 20, 35, 19, 36, 20, 37, 38, 39, 40, 41, 42, 25, 43, 26, 44, 26, 45, 46, 28, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 12, lbottom 14, right 15, rtop 35, rbottom 13, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 6001, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -375, 10, -2 }, { 25, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 525, 10, -2 }, { -7153, 10, -4 }, { -27847, 10, -4 }, { -275, 10, -2 }, { -12292, 10, -4 }, { -22708, 10, -4 }, { -425, 10, -2 }, { -525, 10, -2 }, { 31423, 10, -4 }, { 38326, 10, -4 }, { 38577, 10, -4 }, { 31674, 10, -4 }, { 46423, 10, -4 }, { 53326, 10, -4 }, { -106, 10, -2 }, { 206, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { 57869, 10, -4 }, { 556, 10, -2 }, { 47131, 10, -4 }, { -954, 10, -4 }, { -34046, 10, -4 }, { -9171, 10, -4 }, { -25829, 10, -4 }, { -406, 10, -2 }, { -36674, 10, -4 }, { -43577, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 11, 13, 13, 17, 18, 22, 23, 25 }, aid2 { 17, 18, 11, 22, 23, 19, 20, 19, 20, 25, 26, 26 } } } } } }, 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 { 637, 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 4 }, { 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 1 }, { 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 7 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023208800006008802A0D208000200002420 000888010008C808263280351082710024C00108B9878BC8F08EC0000000001000008000000000 200000000000000000'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 "ethyl (3Z)-3-[(4-butylphenyl)methylene]-1-hydroxy-4-oxo-naphthalene-2-carboxylate" }, { 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 "(3Z)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxo-2-naph thalenecarboxylic acid ethyl ester" }, { 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 "ethyl (3Z)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carbo xylate" }, { 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 "ethyl (3Z)-3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate" }, { 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 "ethyl (3Z)-3-[(4-butylphenyl)methylidene]-1-oxidanyl-4-oxidanylidene-naphthalene-2- carboxylate" }, { 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 "(3Z)-3-(4-butylbenzylidene)-1-hydroxy-4-keto-naphthalene-2 -carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H24O4/c1-3-5-8-16-11-13-17(14-12-16)15-20-21(2 4(27)28-4-2)23(26)19-10-7-6-9-18(19)22(20)25/h6-7,9-15,26H,3-5,8H2,1-2H3/b20-1 5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GOHHJUPPZZCHLS-HKWRFOASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=CC=C(C=C1)/C=C\2/C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC" }, { 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 { 636, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.16745924" } }, count { heavy-atom 28, 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 } } }