PC-Compound ::= { id { id cid 2806990 }, 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 }, element { cl, cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20 }, aid2 { 18, 21, 8, 11, 6, 7, 24, 7, 10, 10, 8, 22, 23, 10, 12, 13, 16, 17, 14, 25, 15, 26, 18, 27, 18, 28, 19, 29, 20, 30, 21, 31, 21, 32 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 72995, 10, -4 }, { 49483, 10, -4 }, { 2366, 10, -3 }, { 3675, 10, -3 }, { 2057, 10, -3 }, { 3366, 10, -3 }, { 39538, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 55361, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 51294, 10, -4 }, { 65306, 10, -4 }, { 2866, 10, -3 }, { 57172, 10, -4 }, { 71184, 10, -4 }, { 67117, 10, -4 }, { 41247, 10, -4 }, { 33966, 10, -4 }, { 20016, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 45128, 10, -4 }, { 67828, 10, -4 }, { 5465, 10, -3 }, { 7735, 10, -3 } }, y { { -47397, 10, -4 }, { 47397, 10, -4 }, { 15036, 10, -4 }, { 7991, 10, -4 }, { -1519, 10, -4 }, { -1519, 10, -4 }, { 7991, 10, -4 }, { 16082, 10, -4 }, { -17397, 10, -4 }, { -7397, 10, -4 }, { 23126, 10, -4 }, { -22397, 10, -4 }, { -22397, 10, -4 }, { -32397, 10, -4 }, { -32397, 10, -4 }, { 32262, 10, -4 }, { 22081, 10, -4 }, { -37397, 10, -4 }, { 40352, 10, -4 }, { 30171, 10, -4 }, { 39307, 10, -4 }, { 22041, 10, -4 }, { 188, 10, -2 }, { 13007, 10, -4 }, { -19297, 10, -4 }, { -19297, 10, -4 }, { -35497, 10, -4 }, { -35497, 10, -4 }, { 3291, 10, -3 }, { 16417, 10, -4 }, { 46016, 10, -4 }, { 29523, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 6, 7, 7, 10, 10, 12, 13, 16, 17, 14, 15, 18, 18, 19, 20, 21, 21 } } } } } }, 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 { 318, 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 3 }, { 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 4 }, { 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 '00000371C0730000460000000000000000000000000160000000306000 00000000000001D000001C06180000000C02855B20B111866B1008A2022262240092800BA00DB0 1DA8383006988828A2A19B11842008609802A888071080000E0402000000000000080400000000 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 "3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2 ,4-triazole" }, { 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 "3-(4-chlorophenyl)-5-[[(4-chlorophenyl)thio]methyl]-1H-1,2,4 -triazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2 ,4-triazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2 ,4-triazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "3-(4-chlorophenyl)-5-[[(4-chlorophenyl)thio]methyl]-1H-1,2,4 -triazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C15H11Cl2N3S/c16-11-3-1-10(2-4-11)15-18-14(19-20-15 )9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QAFYIAMZMFFEAQ-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 { 335005074, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C15H11Cl2N3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33623894, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC(=CC=C1C2=NNC(=N2)CSC3=CC=C(C=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 "C1=CC(=CC=C1C2=NNC(=N2)CSC3=CC=C(C=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 { 669, 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 { 335005074, 10, -6 } } }, count { heavy-atom 21, 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 3 } }