PC-Compound ::= { id { id cid 4794532 }, 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 }, element { cl, cl, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 11, 11, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 23, 25, 9, 12, 14, 10, 12, 16, 8, 10, 14, 21, 37, 12, 14, 15, 28, 11, 13, 18, 17, 29, 30, 31, 32, 33, 34, 35, 19, 22, 20, 36, 20, 38, 39, 23, 24, 40, 41, 42, 25, 26, 43, 27, 27, 44, 45 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 14, bottom 15, below 28, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 49641, 10, -4 }, { 3732, 10, -3 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 65519, 10, -4 }, { 54641, 10, -4 }, { 75464, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72242, 10, -4 }, { 81342, 10, -4 }, { 61452, 10, -4 }, { 77275, 10, -4 }, { 67329, 10, -4 }, { 3732, 10, -3 }, { 91287, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 77986, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 70326, 10, -4 }, { 78138, 10, -4 }, { 74158, 10, -4 }, { 55286, 10, -4 }, { 31951, 10, -4 }, { 80919, 10, -4 }, { 64808, 10, -4 }, { 90639, 10, -4 }, { 97453, 10, -4 }, { 91935, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -30352, 10, -4 }, { -50352, 10, -4 }, { -352, 10, -4 }, { -20352, 10, -4 }, { 15526, 10, -4 }, { 25036, 10, -4 }, { -20352, 10, -4 }, { 15526, 10, -4 }, { -5352, 10, -4 }, { 25036, 10, -4 }, { 33126, 10, -4 }, { 9648, 10, -4 }, { 32081, 10, -4 }, { -15352, 10, -4 }, { -352, 10, -4 }, { 12436, 10, -4 }, { 40171, 10, -4 }, { 42262, 10, -4 }, { 49307, 10, -4 }, { 50352, 10, -4 }, { -30352, 10, -4 }, { 39126, 10, -4 }, { -35352, 10, -4 }, { -35352, 10, -4 }, { -45352, 10, -4 }, { -45352, 10, -4 }, { -50352, 10, -4 }, { 848, 10, -4 }, { 26417, 10, -4 }, { 5017, 10, -4 }, { 2748, 10, -4 }, { -5721, 10, -4 }, { 6539, 10, -4 }, { 1052, 10, -3 }, { 18332, 10, -4 }, { 4291, 10, -3 }, { -17252, 10, -4 }, { 54323, 10, -4 }, { 56016, 10, -4 }, { 3296, 10, -3 }, { 38478, 10, -4 }, { 45292, 10, -4 }, { -32252, 10, -4 }, { -48452, 10, -4 }, { -56552, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 9, 11, 11, 13, 17, 18, 19, 21, 21, 23, 24, 25, 26 }, aid2 { 10, 12, 8, 10, 12, 15, 13, 18, 17, 19, 20, 20, 23, 24, 25, 26, 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 { 514, 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 4 }, { 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 5 }, { 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 '00000371E07BA000460000000000000000000000000160000000306000 00000000000001D000001E06180000000C0A85DB24B3D087CC1008AA022772740092D00B6107B0 1DCA612866988828A2C19B91C42008609C02C8C8071080400E0000020002000014000004000400 0028000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,3-dichlorophenyl)-2-[[4-methyl-5-(m-tolyl)-1,2,4-triazo l-3-yl]sulfanyl]propanamide" }, { 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-(2,3-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4 -triazol-3-yl]thio]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,3-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4 -triazol-3-yl]sulfanyl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2,3-bis(chloranyl)phenyl]-2-[[4-methyl-5-(3-methylphenyl) -1,2,4-triazol-3-yl]sulfanyl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(2,3-dichlorophenyl)-2-[[4-methyl-5-(m-tolyl)-1,2,4-triazo l-3-yl]thio]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H18Cl2N4OS/c1-11-6-4-7-13(10-11)17-23-24-19(25(1 7)3)27-12(2)18(26)22-15-9-5-8-14(20)16(15)21/h4-10,12H,1-3H3,(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "GKQCLGWOYNBUDY-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 { 49, 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 { 420057838, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H18Cl2N4OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42134342, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=CC(=C1)C2=NN=C(N2C)SC(C)C(=O)NC3=C(C(=CC=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=CC=CC(=C1)C2=NN=C(N2C)SC(C)C(=O)NC3=C(C(=CC=C3)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 { 851, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 420057838, 10, -6 } } }, count { heavy-atom 27, 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 3 } }