PC-Compounds ::= { { id { id cid 69672285 }, 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, 53 }, element { o, o, o, o, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 41, 17, 42, 23, 45, 30, 49, 30, 9, 31, 31, 31, 50, 51, 52, 53, 12, 14, 15, 13, 18, 19, 13, 32, 33, 17, 34, 16, 35, 20, 20, 21, 36, 22, 37, 38, 23, 39, 23, 40, 25, 26, 30, 27, 43, 28, 44, 29, 46, 29, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 32, right 13, rtop 33, rbottom 11, 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, 53 }, conformers { { x { { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 8703, 10, -3 }, { 6971, 10, -3 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 9136, 10, -3 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 7837, 10, -3 }, { 8703, 10, -3 }, { 6971, 10, -3 }, { 8703, 10, -3 }, { 6971, 10, -3 }, { 7837, 10, -3 }, { 7837, 10, -3 }, { 7404, 10, -3 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 1732, 10, -3 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 924, 10, -2 }, { 6434, 10, -3 }, { 3135, 10, -3 }, { 924, 10, -2 }, { 6434, 10, -3 }, { 7837, 10, -3 }, { 8703, 10, -3 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 9673, 10, -3 }, { 9136, 10, -3 } }, y { { 835, 10, -3 }, { 835, 10, -3 }, { 8335, 10, -3 }, { 824, 10, -2 }, { 824, 10, -2 }, { 15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 2835, 10, -3 }, { 5335, 10, -3 }, { 3835, 10, -3 }, { 4335, 10, -3 }, { 2335, 10, -3 }, { 2335, 10, -3 }, { 1335, 10, -3 }, { 1335, 10, -3 }, { 5835, 10, -3 }, { 5835, 10, -3 }, { 835, 10, -3 }, { 6835, 10, -3 }, { 6835, 10, -3 }, { 7335, 10, -3 }, { 674, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 524, 10, -2 }, { 524, 10, -2 }, { 474, 10, -2 }, { 774, 10, -2 }, { 1, 10, 0 }, { 4145, 10, -3 }, { 4025, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 5525, 10, -3 }, { 5525, 10, -3 }, { 215, 10, -3 }, { 7145, 10, -3 }, { 7145, 10, -3 }, { 215, 10, -3 }, { 215, 10, -3 }, { 655, 10, -2 }, { 655, 10, -2 }, { 8645, 10, -3 }, { 493, 10, -2 }, { 493, 10, -2 }, { 412, 10, -2 }, { 886, 10, -2 }, { 119, 10, -2 }, { 212, 10, -2 }, { 131, 10, -2 }, { 38, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 14, 15, 16, 17, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 14, 15, 18, 19, 17, 16, 20, 20, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 393, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00140800000C04809800300E80400200880220D218000200002420 000888010608C908273282151280710025C01508998788E8348E20000108000000004000021000 000000000000000000'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 "amino carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" }, { 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 "benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "amino carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "amino carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "azanyl carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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 "benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.C7H6O2.CH4N2O2/c15-12-5-3-10(4-6-12)1-2- 11-7-13(16)9-14(17)8-11;8-7(9)6-4-2-1-3-5-6;2-1(4)5-3/h1-9,15-17H;1-5H,(H,8,9) ;3H2,(H2,2,4)/b2-1+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QOXKIXQTANQNOJ-SEPHDYHBSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.14270105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(= O)(N)ON" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C (=O)(N)ON" }, { 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 { 176, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "426.14270105" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }