PC-Compound ::= { id { id cid 2939272 }, 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 }, element { s, s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 27, 29, 29, 30 }, aid2 { 14, 25, 25, 21, 27, 17, 28, 31, 51, 31, 17, 20, 25, 12, 28, 39, 11, 13, 23, 16, 24, 13, 18, 32, 17, 19, 19, 22, 26, 18, 33, 35, 34, 31, 36, 37, 22, 29, 38, 40, 41, 42, 43, 44, 45, 30, 46, 28, 47, 48, 30, 49, 50 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 17, right 19, rtop 15, rbottom 34, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 45691, 10, -4 }, { 48479, 10, -4 }, { 54921, 10, -4 }, { 2, 10, 0 }, { 54921, 10, -4 }, { 24912, 10, -4 }, { 40736, 10, -4 }, { 32601, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 29511, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 26723, 10, -4 }, { 54921, 10, -4 }, { 46261, 10, -4 }, { 2028, 10, -3 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 54921, 10, -4 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 63582, 10, -4 }, { 63582, 10, -4 }, { 3079, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 32231, 10, -4 }, { 5163, 10, -3 }, { 21583, 10, -4 }, { 22416, 10, -4 }, { 40892, 10, -4 }, { 32231, 10, -4 }, { 1718, 10, -3 }, { 14911, 10, -4 }, { 2338, 10, -3 }, { 31401, 10, -4 }, { 37601, 10, -4 }, { 43801, 10, -4 }, { 54921, 10, -4 }, { 4414, 10, -3 }, { 40155, 10, -4 }, { 68951, 10, -4 }, { 68951, 10, -4 }, { 27434, 10, -4 } }, y { { 32694, 10, -4 }, { 50294, 10, -4 }, { -13184, 10, -4 }, { 29604, 10, -4 }, { -33184, 10, -4 }, { 6752, 10, -3 }, { 60475, 10, -4 }, { 42204, 10, -4 }, { -33184, 10, -4 }, { -58184, 10, -4 }, { -63184, 10, -4 }, { -43184, 10, -4 }, { -48184, 10, -4 }, { 26816, 10, -4 }, { 11816, 10, -4 }, { -58184, 10, -4 }, { 32694, 10, -4 }, { -48184, 10, -4 }, { 16816, 10, -4 }, { 50294, 10, -4 }, { -3184, 10, -4 }, { 1816, 10, -4 }, { -63184, 10, -4 }, { -73184, 10, -4 }, { 42204, 10, -4 }, { 16816, 10, -4 }, { -18184, 10, -4 }, { -28184, 10, -4 }, { 1816, 10, -4 }, { 11816, 10, -4 }, { 5943, 10, -3 }, { -45084, 10, -4 }, { -61284, 10, -4 }, { 13716, 10, -4 }, { -45084, 10, -4 }, { 53762, 10, -4 }, { 45835, 10, -4 }, { -1284, 10, -4 }, { -30084, 10, -4 }, { -57815, 10, -4 }, { -66284, 10, -4 }, { -68554, 10, -4 }, { -73184, 10, -4 }, { -79384, 10, -4 }, { -73184, 10, -4 }, { 23016, 10, -4 }, { -12358, 10, -4 }, { -19261, 10, -4 }, { -1284, 10, -4 }, { 14916, 10, -4 }, { 73184, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 12, 14, 15, 15, 16, 21, 21, 26, 29 }, aid2 { 11, 13, 16, 13, 18, 19, 22, 26, 18, 22, 29, 30, 30 } } } } } }, 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 { 756, 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 7 }, { 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 '00000371E07B3800600000000000000000000000000160000000306000 000000000000014000001E04100800000C0CE1D80632CE83C006088C0225D25802820800612218 088800CE6CC80E2622C4B1BF873828E4D611D8E98790C0900E8800014000100000100002800020 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-[5-[[3-[2-(3,4-dimethylanilino)-2-oxo-ethoxy]phenyl]methyl ene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid" }, { 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-[5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methyli dene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methyli dene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[5-[[3-[2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-etho xy]phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]et hanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[5-[3-[2-(3,4-dimethylanilino)-2-keto-ethoxy]benzylidene]- 4-keto-2-thioxo-thiazolidin-3-yl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H20N2O5S2/c1-13-6-7-16(8-14(13)2)23-19(25)12-29- 17-5-3-4-15(9-17)10-18-21(28)24(11-20(26)27)22(30)31-18/h3-10H,11-12H2,1-2H3,( H,23,25)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "JXSNWKIGHUVEIP-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 { 42, 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 { 456081364, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H20N2O5S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 4565346, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC(=C2)C=C3C(=O)N(C(=S)S3)CC(=O )O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC(=C2)C=C3C(=O)N(C(=S)S3)CC(=O )O)C" }, { 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 { 153, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 456081364, 10, -6 } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }