PC-Compound ::= { id { id cid 1588914 }, 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 }, element { cl, cl, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 21, 21, 21, 21, 23, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 32, 36, 17, 19, 25, 26, 28, 30, 24, 19, 24, 45, 22, 26, 27, 10, 22, 26, 20, 13, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 17, 18, 19, 20, 22, 23, 46, 47, 28, 48, 49, 25, 50, 51, 29, 54, 55, 52, 53, 31, 56, 32, 33, 57, 58, 34, 35, 59, 36, 60, 36, 61 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 140368, 10, -4 }, { 174819, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 142458, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 98497, 10, -4 }, { 108007, 10, -4 }, { 98497, 10, -4 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 116097, 10, -4 }, { 108007, 10, -4 }, { 125233, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 95406, 10, -4 }, { 133323, 10, -4 }, { 102098, 10, -4 }, { 150549, 10, -4 }, { 99008, 10, -4 }, { 149503, 10, -4 }, { 159684, 10, -4 }, { 157594, 10, -4 }, { 167774, 10, -4 }, { 166729, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 111637, 10, -4 }, { 119564, 10, -4 }, { 129693, 10, -4 }, { 121766, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 128863, 10, -4 }, { 13679, 10, -3 }, { 89932, 10, -4 }, { 91589, 10, -4 }, { 108162, 10, -4 }, { 92943, 10, -4 }, { 103156, 10, -4 }, { 160332, 10, -4 }, { 156945, 10, -4 }, { 173438, 10, -4 } }, y { { -33429, 10, -4 }, { -3705, 10, -3 }, { 4355, 10, -4 }, { -4918, 10, -4 }, { -13539, 10, -4 }, { -4918, 10, -4 }, { 12403, 10, -4 }, { -13008, 10, -4 }, { 82, 10, -4 }, { 3172, 10, -4 }, { 3946, 10, -3 }, { 17403, 10, -4 }, { 7403, 10, -4 }, { 22403, 10, -4 }, { 2403, 10, -4 }, { 17403, 10, -4 }, { 7403, 10, -4 }, { 2045, 10, -3 }, { 12403, 10, -4 }, { 29955, 10, -4 }, { -15796, 10, -4 }, { -9918, 10, -4 }, { -11728, 10, -4 }, { 3743, 10, -4 }, { 3743, 10, -4 }, { -4918, 10, -4 }, { -22518, 10, -4 }, { -17606, 10, -4 }, { -2995, 10, -3 }, { -19417, 10, -4 }, { -3946, 10, -3 }, { -29362, 10, -4 }, { -15349, 10, -4 }, { -3524, 10, -3 }, { -21227, 10, -4 }, { -31172, 10, -4 }, { 23229, 10, -4 }, { 16326, 10, -4 }, { 8479, 10, -4 }, { 1577, 10, -4 }, { 27152, 10, -4 }, { 27152, 10, -4 }, { -2347, 10, -4 }, { -2347, 10, -4 }, { 17772, 10, -4 }, { -20102, 10, -4 }, { -20936, 10, -4 }, { -7421, 10, -4 }, { -6588, 10, -4 }, { 5863, 10, -4 }, { 9848, 10, -4 }, { -21913, 10, -4 }, { -22746, 10, -4 }, { -19608, 10, -4 }, { -27404, 10, -4 }, { -28661, 10, -4 }, { -4075, 10, -3 }, { -44068, 10, -4 }, { -9183, 10, -4 }, { -41406, 10, -4 }, { -18705, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 9, 9, 10, 16, 16, 18, 30, 30, 32, 33, 34, 35 }, aid2 { 17, 19, 22, 26, 10, 22, 26, 17, 18, 19, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 802, 10, 0 } }, { 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 7 }, { 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 11 }, { 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 '00000371E07BB000660000000000000000000000000162400000306000 00000000004801F000001E06180000000C06E5DB26B19787CC1408BE0623727400B3D88B612DF9 1DC8103E4F888CAE23E5BB9B863828E4DC13E8E80FB0C0C00E8020000000800800004000000108 1000000000000000'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-[[4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-triazol- 3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-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 "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[3 -(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[3 -(2,4-dichlorophenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[[5-[3-[2,4-bis(chloranyl)phenoxy]propyl]-4-prop-2-enyl-1, 2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-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-[[4-allyl-5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-triazol- 3-yl]thio]-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-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/C25H25Cl2N5O2S2/c1-2-11-32-22(8-5-12-34-20-10-9-16( 26)13-19(20)27)30-31-25(32)35-15-23(33)29-24-18(14-28)17-6-3-4-7-21(17)36-24/h 2,9-10,13H,1,3-8,11-12,15H2,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GDCSCDVKHVBISX-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 561082672, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H25Cl2N5O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 5625343, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C=CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)CCCOC4=C(C=C(C= C4)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C=CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)CCCOC4=C(C=C(C= C4)Cl)Cl" }, { 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 { 146, 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 { 561082672, 10, -6 } } }, count { heavy-atom 36, 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 } }