PC-Compound ::= { id { id cid 1310067 }, 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 }, element { s, s, f, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 14, 15, 15, 23, 13, 6, 13, 15, 9, 10, 8, 11, 12, 17, 24, 25, 11, 26, 12, 27, 28, 29, 14, 16, 18, 30, 31, 32, 33, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37 }, order { single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 1, lbottom 13, right 16, rtop 18, rbottom 30, 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 }, conformers { { x { { 32601, 10, -4 }, { 2, 10, 0 }, { 32209, 10, -4 }, { 55202, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 29511, 10, -4 }, { 48479, 10, -4 }, { 2894, 10, -3 }, { 44411, 10, -4 }, { 50289, 10, -4 }, { 34466, 10, -4 }, { 46222, 10, -4 }, { 30399, 10, -4 }, { 36276, 10, -4 }, { 39721, 10, -4 }, { 43707, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 54645, 10, -4 }, { 2584, 10, -3 }, { 23571, 10, -4 }, { 3204, 10, -3 }, { 56455, 10, -4 }, { 30822, 10, -4 }, { 49866, 10, -4 }, { 24233, 10, -4 } }, y { { 7878, 10, -4 }, { -4723, 10, -4 }, { 5251, 10, -3 }, { -4723, 10, -4 }, { -751, 10, -3 }, { -1751, 10, -3 }, { -3751, 10, -3 }, { -4751, 10, -3 }, { -2251, 10, -3 }, { -2251, 10, -3 }, { -3251, 10, -3 }, { -3251, 10, -3 }, { -1632, 10, -4 }, { 7878, 10, -4 }, { -1632, 10, -4 }, { 15968, 10, -4 }, { -5251, 10, -3 }, { 25104, 10, -4 }, { 33194, 10, -4 }, { 26149, 10, -4 }, { 4233, 10, -3 }, { 35285, 10, -4 }, { 43375, 10, -4 }, { -53336, 10, -4 }, { -46434, 10, -4 }, { -1941, 10, -3 }, { -1941, 10, -3 }, { -3561, 10, -3 }, { -3561, 10, -3 }, { 1532, 10, -3 }, { -47141, 10, -4 }, { -5561, 10, -3 }, { -5788, 10, -3 }, { 32546, 10, -4 }, { 21133, 10, -4 }, { 47345, 10, -4 }, { 35933, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 10, 14, 18, 18, 19, 20, 21, 22 }, aid2 { 9, 10, 11, 12, 11, 12, 16, 19, 20, 21, 22, 23, 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 { 491, 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 4 }, { 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 0 }, { 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 3 }, { 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 '00000371C07A2100600000000000000000000000000160000000306000 000000000000014000001F04000000000C0881D80832C0830000088C0225525000820000610218 0888000064C8082022C09191842008608400C8C9871080800E0800000000000000100000000000 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-(4-ethylphenyl)-5-[(4-fluorophenyl)methylene]-2-thioxo-thi azolidin-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 "3-(4-ethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl idene-4-thiazolidinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-(4-ethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl idene-1,3-thiazolidin-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 "3-(4-ethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl idene-1,3-thiazolidin-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 "3-(4-ethylphenyl)-5-(4-fluorobenzylidene)-2-thioxo-thiazolid in-4-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/C18H14FNOS2/c1-2-12-5-9-15(10-6-12)20-17(21)16(23-1 8(20)22)11-13-3-7-14(19)8-4-13/h3-11H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YSLPLGPNBFLLRB-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 { 54, 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 { 343050084, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H14FNOS2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 343438263, 10, -6 } }, { 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)N2C(=O)C(=CC3=CC=C(C=C3)F)SC2=S" }, { 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)N2C(=O)C(=CC3=CC=C(C=C3)F)SC2=S" }, { 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 { 777, 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 { 343050084, 10, -6 } } }, count { heavy-atom 23, 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 1 } }