PC-Compound ::= { id { id cid 18730 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 28, 8, 15, 13, 14, 15, 27, 39, 26, 38, 25, 28, 9, 10, 11, 12, 16, 13, 17, 14, 18, 15, 19, 20, 21, 22, 29, 23, 30, 24, 31, 25, 32, 27, 33, 26, 34, 25, 35, 27, 36, 26, 37 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, 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, 37, 38, 39 }, conformers { { x { { 9963, 10, -3 }, { 52592, 10, -4 }, { 60682, 10, -4 }, { 49805, 10, -4 }, { 95984, 10, -4 }, { 25381, 10, -4 }, { 79836, 10, -4 }, { 60682, 10, -4 }, { 68773, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 65682, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 55682, 10, -4 }, { 78728, 10, -4 }, { 78282, 10, -4 }, { 43083, 10, -4 }, { 67691, 10, -4 }, { 78282, 10, -4 }, { 43083, 10, -4 }, { 82419, 10, -4 }, { 87343, 10, -4 }, { 34022, 10, -4 }, { 76125, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 89733, 10, -4 }, { 83063, 10, -4 }, { 7821, 10, -3 }, { 43154, 10, -4 }, { 63139, 10, -4 }, { 7821, 10, -3 }, { 43154, 10, -4 }, { 88523, 10, -4 }, { 927, 10, -2 }, { 28665, 10, -4 }, { 2, 10, 0 }, { 9596, 10, -3 } }, y { { -33276, 10, -4 }, { 957, 10, -4 }, { 26835, 10, -4 }, { -16644, 10, -4 }, { 27076, 10, -4 }, { 27076, 10, -4 }, { -30416, 10, -4 }, { 6835, 10, -4 }, { 957, 10, -4 }, { 11835, 10, -4 }, { 11835, 10, -4 }, { -8554, 10, -4 }, { 21835, 10, -4 }, { 21835, 10, -4 }, { -8554, 10, -4 }, { -2109, 10, -4 }, { 6488, 10, -4 }, { 6488, 10, -4 }, { -18775, 10, -4 }, { 27181, 10, -4 }, { 27181, 10, -4 }, { -1322, 10, -3 }, { 11626, 10, -4 }, { 11626, 10, -4 }, { -2113, 10, -3 }, { 22043, 10, -4 }, { 22043, 10, -4 }, { -31846, 10, -4 }, { 2323, 10, -4 }, { 288, 10, -4 }, { 288, 10, -4 }, { -22984, 10, -4 }, { 33381, 10, -4 }, { 33381, 10, -4 }, { -14304, 10, -4 }, { 8506, 10, -4 }, { 8506, 10, -4 }, { 23997, 10, -4 }, { 33276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, aid2 { 12, 16, 13, 17, 14, 18, 19, 20, 21, 22, 23, 24, 25, 27, 26, 25, 27, 26 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 668, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07A38004000000000000000000000000001200000003460C1 000000000048915000001E04000800000C4C81980030CE82000600AC0224D24C00820800242200 088801066CC80C273286B59B827920E5C01508F987BEF8FD8EA800004800180000500000900030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3',6'-dihydroxy-6-isothiocyanato-spiro[isobenzofuran-3,9 '-xanthene]-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3',6'-dihydroxy-6-isothiocyanato-1-spiro[isobenzofuran-3,9 '-xanthene]one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9 '-xanthene]-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-isothiocyanato-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9 '-xanthene]-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3',6'-dihydroxy-6-isothiocyanato-spiro[phthalan-3,9 '-xanthene]-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6- 17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MHMNJMPURVTYEJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 389035793, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H11NO5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 38938074, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 389035793, 10, -6 } } }, count { heavy-atom 28, 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 5 } }