PC-Compound ::= { id { id cid 4093116 }, 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 { cl, s, f, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 21, 13, 32, 11, 16, 9, 12, 13, 11, 13, 14, 16, 25, 42, 10, 11, 33, 16, 34, 35, 15, 36, 37, 17, 18, 19, 20, 21, 38, 22, 39, 23, 40, 24, 41, 26, 26, 43, 27, 44, 27, 45, 28, 29, 46, 47, 30, 48, 31, 49, 32, 50, 32, 51 }, order { single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 33, parity any, type tetrahedral } }, 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 { { 2028, 10, -3 }, { 2, 10, 0 }, { 104083, 10, -4 }, { 55202, 10, -4 }, { 62491, 10, -4 }, { 32601, 10, -4 }, { 37601, 10, -4 }, { 64302, 10, -4 }, { 42601, 10, -4 }, { 48479, 10, -4 }, { 45691, 10, -4 }, { 26723, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 3079, 10, -3 }, { 58424, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 40736, 10, -4 }, { 24912, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 44803, 10, -4 }, { 2898, 10, -3 }, { 74247, 10, -4 }, { 37601, 10, -4 }, { 38925, 10, -4 }, { 78314, 10, -4 }, { 80125, 10, -4 }, { 8826, 10, -3 }, { 9007, 10, -3 }, { 94137, 10, -4 }, { 39786, 10, -4 }, { 50188, 10, -4 }, { 42906, 10, -4 }, { 21583, 10, -4 }, { 22416, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 4438, 10, -3 }, { 18746, 10, -4 }, { 6178, 10, -3 }, { 5163, 10, -3 }, { 50969, 10, -4 }, { 25336, 10, -4 }, { 37601, 10, -4 }, { 41447, 10, -4 }, { 7467, 10, -3 }, { 77603, 10, -4 }, { 90781, 10, -4 }, { 93714, 10, -4 } }, y { { -40442, 10, -4 }, { -7655, 10, -4 }, { 159, 10, -2 }, { -7655, 10, -4 }, { 2855, 10, -4 }, { 4946, 10, -4 }, { -10442, 10, -4 }, { 20081, 10, -4 }, { 4946, 10, -4 }, { 13036, 10, -4 }, { -4565, 10, -4 }, { 13036, 10, -4 }, { -4565, 10, -4 }, { -20442, 10, -4 }, { 22172, 10, -4 }, { 11991, 10, -4 }, { -25442, 10, -4 }, { -25442, 10, -4 }, { 23217, 10, -4 }, { 30262, 10, -4 }, { -35442, 10, -4 }, { -35442, 10, -4 }, { 32352, 10, -4 }, { 39397, 10, -4 }, { 19036, 10, -4 }, { -40442, 10, -4 }, { 40442, 10, -4 }, { 99, 10, -2 }, { 27126, 10, -4 }, { 8855, 10, -4 }, { 26081, 10, -4 }, { 16945, 10, -4 }, { 1047, 10, -3 }, { 18996, 10, -4 }, { 15754, 10, -4 }, { 16503, 10, -4 }, { 8576, 10, -4 }, { -22342, 10, -4 }, { -22342, 10, -4 }, { 18201, 10, -4 }, { 29614, 10, -4 }, { 25745, 10, -4 }, { -38542, 10, -4 }, { 33, 10, -1 }, { 44413, 10, -4 }, { -46642, 10, -4 }, { 46106, 10, -4 }, { 4884, 10, -4 }, { 3279, 10, -3 }, { 3191, 10, -4 }, { 31096, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25, 25, 28, 29, 30, 31 }, aid2 { 10, 17, 18, 19, 20, 21, 22, 23, 24, 26, 26, 27, 27, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 697, 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 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 6 }, { 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 '00000371E07B31004400000000000000000000000001600000003060C0 000000000000015000001F06100000000C2AC1982C31C083C000008C0225525000820000210708 08880188668888603AC1D3B1942008689502C8C8271580000E0000000002000000000000000400 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-[3-benzyl-1-(3-chlorophenyl)-5-oxo-2-thioxo-imidazolidin-4 -yl]-N-(4-fluorophenyl)acetamide" }, { 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-[1-(3-chlorophenyl)-5-oxo-3-(phenylmethyl)-2-sulfanylidene -4-imidazolidinyl]-N-(4-fluorophenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[3-benzyl-1-(3-chlorophenyl)-5-oxo-2-sulfanylideneimidazol idin-4-yl]-N-(4-fluorophenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[1-(3-chlorophenyl)-5-oxidanylidene-3-(phenylmethyl)-2-sul fanylidene-imidazolidin-4-yl]-N-(4-fluorophenyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[3-benzyl-1-(3-chlorophenyl)-5-keto-2-thioxo-imidazolidin- 4-yl]-N-(4-fluorophenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C24H19ClFN3O2S/c25-17-7-4-8-20(13-17)29-23(31)21(14 -22(30)27-19-11-9-18(26)10-12-19)28(24(29)32)15-16-5-2-1-3-6-16/h1-13,21H,14-1 5H2,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "XHTIAQOABNFIIP-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 { 45, 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 { 467087054, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H19ClFN3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 467942963, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)CN2C(C(=O)N(C2=S)C3=CC(=CC=C3)Cl)CC(=O)NC4=CC=C (C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)CN2C(C(=O)N(C2=S)C3=CC(=CC=C3)Cl)CC(=O)NC4=CC=C (C=C4)F" }, { 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 { 847, 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 { 467087054, 10, -6 } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }