PC-Compound ::= { id { id cid 4083557 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { s, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 10, 11, 21, 26, 20, 27, 12, 13, 12, 15, 46, 13, 14, 47, 10, 12, 38, 39, 11, 13, 40, 41, 42, 43, 44, 45, 17, 18, 16, 19, 23, 49, 22, 48, 24, 50, 25, 51, 23, 25, 22, 24, 52, 53, 54, 55, 28, 31, 29, 30, 33, 57, 32, 56, 34, 58, 35, 59, 36, 60, 37, 61, 36, 62, 37, 63, 64, 65 }, order { single, single, single, single, single, 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, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 75252, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 97942, 10, -4 }, { 6001, 10, -3 }, { 83913, 10, -4 }, { 31951, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 97942, 10, -4 }, { 129292, 10, -4 }, { 2866, 10, -3 }, { 101233, 10, -4 }, { 4269, 10, -3 }, { 129292, 10, -4 }, { 14631, 10, -4 }, { 101233, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 14631, 10, -4 } }, y { { 5, 10, -1 }, { -65, 10, -1 }, { 55, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { 55, 10, -1 }, { -7, 10, 0 }, { 65, 10, -1 }, { -65, 10, -1 }, { 7, 10, 0 }, { 7, 10, 0 }, { -8, 10, 0 }, { 8, 10, 0 }, { -7, 10, 0 }, { 8, 10, 0 }, { -85, 10, -1 }, { 85, 10, -1 }, { -8, 10, 0 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { 381, 10, -2 }, { -219, 10, -2 }, { -369, 10, -2 }, { 288, 10, -2 }, { -369, 10, -2 }, { 531, 10, -2 }, { -531, 10, -2 }, { 369, 10, -2 }, { -531, 10, -2 }, { 612, 10, -2 }, { 669, 10, -2 }, { -588, 10, -2 }, { 669, 10, -2 }, { -831, 10, -2 }, { 831, 10, -2 }, { -669, 10, -2 }, { 831, 10, -2 }, { -912, 10, -2 }, { 912, 10, -2 }, { -831, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, aid2 { 17, 18, 16, 19, 23, 22, 24, 25, 23, 25, 22, 24, 28, 31, 29, 30, 33, 32, 34, 35, 36, 37, 36, 37 } } } } } }, 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 { 609, 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 5 }, { 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 12 }, { 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 '00000371E07B38004000000000000000000000000000000000003060C1 800000000000015400001E0410000000080C85D000B0C682C00408880025525000820800212210 088801066C880C2622E4B19B863828E4D411E8E807B04000000040000000000000008000000000 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-[3-oxo-3-(4-phenoxyanilino)propyl]sulfanyl-N-(4-phenoxyphe nyl)propanamide" }, { 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-[[3-oxo-3-(4-phenoxyanilino)propyl]thio]-N-(4-phenoxypheny l)propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[3-oxo-3-(4-phenoxyanilino)propyl]sulfanyl-N-(4-phenoxyphe nyl)propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[3-oxidanylidene-3-[(4-phenoxyphenyl)amino]propyl]sulfanyl -N-(4-phenoxyphenyl)propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-[[3-keto-3-(4-phenoxyanilino)propyl]thio]-N-(4-phenoxyphen yl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C30H28N2O4S/c33-29(31-23-11-15-27(16-12-23)35-25-7- 3-1-4-8-25)19-21-37-22-20-30(34)32-24-13-17-28(18-14-24)36-26-9-5-2-6-10-26/h1 -18H,19-22H2,(H,31,33)(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "LIAJTXJAJOGATB-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 { 55, 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 { 512176978, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C30H28N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 51261932, 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=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CCSCCC(=O)NC3=CC=C(C=C3)OC4 =CC=CC=C4" }, { 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)OC2=CC=C(C=C2)NC(=O)CCSCCC(=O)NC3=CC=C(C=C3)OC4 =CC=CC=C4" }, { 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 { 102, 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 { 512176978, 10, -6 } } }, count { heavy-atom 37, 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 6 } }