PC-Compound ::= { id { id cid 1735470 }, 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 }, element { s, s, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 30, 30, 30, 31, 31, 31, 31, 34, 34, 34, 35, 35, 35 }, aid2 { 16, 26, 32, 33, 21, 30, 29, 11, 16, 29, 33, 52, 8, 32, 33, 28, 12, 14, 15, 12, 13, 36, 17, 18, 19, 20, 16, 28, 22, 37, 23, 38, 24, 39, 25, 40, 22, 23, 41, 42, 27, 43, 27, 44, 29, 45, 46, 47, 34, 48, 49, 32, 35, 50, 51, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, triple, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 6897, 10, -3 }, { 42514, 10, -4 }, { 129592, 10, -4 }, { 5165, 10, -3 }, { 86291, 10, -4 }, { 6031, 10, -3 }, { 40823, 10, -4 }, { 50604, 10, -4 }, { 6031, 10, -3 }, { 86291, 10, -4 }, { 94951, 10, -4 }, { 94951, 10, -4 }, { 103611, 10, -4 }, { 86291, 10, -4 }, { 77631, 10, -4 }, { 77631, 10, -4 }, { 103611, 10, -4 }, { 112272, 10, -4 }, { 94951, 10, -4 }, { 77631, 10, -4 }, { 120932, 10, -4 }, { 112272, 10, -4 }, { 120932, 10, -4 }, { 94951, 10, -4 }, { 77631, 10, -4 }, { 6897, 10, -3 }, { 86291, 10, -4 }, { 6897, 10, -3 }, { 6031, 10, -3 }, { 129592, 10, -4 }, { 25878, 10, -4 }, { 35823, 10, -4 }, { 5165, 10, -3 }, { 138252, 10, -4 }, { 2, 10, 0 }, { 10032, 10, -3 }, { 98242, 10, -4 }, { 112272, 10, -4 }, { 10032, 10, -3 }, { 72261, 10, -4 }, { 112272, 10, -4 }, { 126301, 10, -4 }, { 10032, 10, -3 }, { 72261, 10, -4 }, { 71091, 10, -4 }, { 75076, 10, -4 }, { 86291, 10, -4 }, { 123486, 10, -4 }, { 127472, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 65679, 10, -4 }, { 135152, 10, -4 }, { 143622, 10, -4 }, { 141352, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -3988, 10, -4 }, { -2992, 10, -3 }, { -18988, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { -28988, 10, -4 }, { -46012, 10, -4 }, { -43933, 10, -4 }, { 21012, 10, -4 }, { 16012, 10, -4 }, { 1012, 10, -4 }, { 11012, 10, -4 }, { -3988, 10, -4 }, { 26012, 10, -4 }, { 11012, 10, -4 }, { 1012, 10, -4 }, { -13988, 10, -4 }, { 1012, 10, -4 }, { 31012, 10, -4 }, { 31012, 10, -4 }, { -13988, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 41012, 10, -4 }, { 41012, 10, -4 }, { -13988, 10, -4 }, { 46012, 10, -4 }, { 16012, 10, -4 }, { -18988, 10, -4 }, { -28988, 10, -4 }, { -36307, 10, -4 }, { -37352, 10, -4 }, { -33988, 10, -4 }, { -33988, 10, -4 }, { -44397, 10, -4 }, { 14112, 10, -4 }, { -17088, 10, -4 }, { 7212, 10, -4 }, { 27912, 10, -4 }, { 27912, 10, -4 }, { -25188, 10, -4 }, { -888, 10, -4 }, { 44112, 10, -4 }, { 44112, 10, -4 }, { -19814, 10, -4 }, { -12911, 10, -4 }, { 52212, 10, -4 }, { -27911, 10, -4 }, { -34814, 10, -4 }, { -30347, 10, -4 }, { -33589, 10, -4 }, { -32088, 10, -4 }, { -39357, 10, -4 }, { -37088, 10, -4 }, { -28618, 10, -4 }, { -40752, 10, -4 }, { -49413, 10, -4 }, { -48041, 10, -4 } }, 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 }, aid1 { 2, 2, 5, 5, 7, 7, 8, 10, 10, 11, 13, 13, 14, 14, 15, 17, 18, 19, 20, 21, 21, 24, 25 }, aid2 { 32, 33, 11, 16, 8, 32, 33, 12, 15, 12, 17, 18, 19, 20, 16, 22, 23, 24, 25, 22, 23, 27, 27 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 72, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0006000000000000000000000000001600000003C6080 00000000000001F400001E04180000000C0CA5DE02B39792C81408BE0725727400B2D8A2612A39 1D9830366C988CA6E2E4B99B863828F4D913E8E80F90D0E30EA000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridyl]sulfanyl]- N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]thio]-N- (5-ethyl-1,3,4-thiadiazol-2-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3-cyano-6-(4-ethoxyphenyl)-4-phenylpyridin-2-yl]sulfanyl- N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-pyridin-2-yl]sulfanyl -N-(5-ethyl-1,3,4-thiadiazol-2-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[(3-cyano-4-phenyl-6-p-phenetyl-2-pyridyl)thio]-N-(5-ethyl -1,3,4-thiadiazol-2-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C26H23N5O2S2/c1-3-24-30-31-26(35-24)29-23(32)16-34- 25-21(15-27)20(17-8-6-5-7-9-17)14-22(28-25)18-10-12-19(13-11-18)33-4-2/h5-14H, 3-4,16H2,1-2H3,(H,29,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AFJVOUAODSOSFH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 501129317, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C26H23N5O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 50162312, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=NN=C(S1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OCC)C4=CC=C C=C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCC1=NN=C(S1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OCC)C4=CC=C C=C4)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 154, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 501129317, 10, -6 } } }, count { heavy-atom 35, 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 5 } }