PC-Compound ::= { id { id cid 4516004 }, 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, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 15, 19, 23, 16, 8, 14, 30, 14, 16, 7, 9, 10, 13, 24, 25, 11, 12, 11, 26, 12, 27, 28, 29, 31, 32, 33, 16, 17, 18, 34, 20, 35, 20, 21, 36, 22, 37, 23, 38, 39 }, order { single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 1, lbottom 16, right 17, rtop 18, rbottom 34, parity any, type planar }, planar { left 18, ltop 17, lbottom 35, right 20, rtop 19, rbottom 36, parity any, 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 }, conformers { { x { { 38366, 10, -4 }, { 34526, 10, -4 }, { 63092, 10, -4 }, { 2866, 10, -3 }, { 46456, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 48147, 10, -4 }, { 53147, 10, -4 }, { 52215, 10, -4 }, { 46337, 10, -4 }, { 44526, 10, -4 }, { 50404, 10, -4 }, { 47617, 10, -4 }, { 39526, 10, -4 }, { 31436, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 58381, 10, -4 }, { 40171, 10, -4 }, { 5657, 10, -3 }, { 53513, 10, -4 }, { 39526, 10, -4 }, { 2554, 10, -3 } }, y { { 4013, 10, -4 }, { 40544, 10, -4 }, { -3613, 10, -4 }, { -10932, 10, -4 }, { -9999, 10, -4 }, { -40932, 10, -4 }, { -50932, 10, -4 }, { -20932, 10, -4 }, { -35932, 10, -4 }, { -35932, 10, -4 }, { -25932, 10, -4 }, { -25932, 10, -4 }, { -55932, 10, -4 }, { -5932, 10, -4 }, { 6092, 10, -4 }, { -2568, 10, -4 }, { 15228, 10, -4 }, { 23318, 10, -4 }, { 40544, 10, -4 }, { 32453, 10, -4 }, { 50054, 10, -4 }, { 55932, 10, -4 }, { 50054, 10, -4 }, { -56758, 10, -4 }, { -49855, 10, -4 }, { -39032, 10, -4 }, { -39032, 10, -4 }, { -22832, 10, -4 }, { -22832, 10, -4 }, { -7832, 10, -4 }, { -50563, 10, -4 }, { -59032, 10, -4 }, { -61301, 10, -4 }, { 15876, 10, -4 }, { 2267, 10, -3 }, { 33102, 10, -4 }, { 5197, 10, -3 }, { 62132, 10, -4 }, { 5197, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 8, 9, 10, 15, 18, 19, 21, 22 }, aid2 { 19, 23, 9, 10, 11, 12, 11, 12, 17, 20, 21, 22, 23 } } } } } }, 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 { 519, 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 3 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B3000400000000000000000000000000122000000300000 00000000000001C000001E04100000000C0CA1D80233C482C00448A802AD52F400821801652210 098801066CC80C2632C4BD9B863928E4D01148E9879880800E0800000000000000100000000000 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 "2-(4-ethylanilino)-5-[3-(2-furyl)prop-2-enylidene]thiazol-4- 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 "2-(4-ethylanilino)-5-[3-(2-furanyl)prop-2-enylidene]-4-thiaz olone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(4-ethylanilino)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-th iazol-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(4-ethylphenyl)amino]-5-[3-(furan-2-yl)prop-2-enylidene]- 1,3-thiazol-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(4-ethylanilino)-5-[3-(2-furyl)prop-2-enylidene]-2-thiazol in-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C18H16N2O2S/c1-2-13-8-10-14(11-9-13)19-18-20-17(21) 16(23-18)7-3-5-15-6-4-12-22-15/h3-12H,2H2,1H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "CQPQPCHZLCURJG-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 { 44, 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 { 324093249, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H16N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32439684, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC=CC3=CC=CO3)S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC=CC3=CC=CO3)S2" }, { 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 { 799, 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 { 324093249, 10, -6 } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 3 } }