PC-Compounds ::= { { id { id cid 45073437 }, 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 }, element { cl, cl, cl, cl, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 16, 17 }, aid2 { 9, 10, 15, 24, 6, 12, 16, 17, 16, 17, 9, 10, 11, 12, 13, 14, 18, 19, 15, 20, 15, 21, 22, 23 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 8, right 12, rtop 5, rbottom 19, parity same, type planar } }, 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 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 0, 10, 0 }, { 55981, 10, -4 }, { 64071, 10, -4 }, { 50981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 47891, 10, -4 }, { 60981, 10, -4 }, { 6135, 10, -3 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 41994, 10, -4 }, { 64625, 10, -4 }, { 1, 10, 0 } }, y { { 45, 10, -1 }, { 3, 10, 0 }, { 0, 10, 0 }, { 35202, 10, -4 }, { 55, 10, -1 }, { 60878, 10, -4 }, { 70388, 10, -4 }, { 3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 45, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 60878, 10, -4 }, { 70388, 10, -4 }, { 281, 10, -2 }, { 419, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 58962, 10, -4 }, { 75404, 10, -4 }, { 35202, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 8, 10, 11, 13, 14 }, aid2 { 6, 16, 17, 16, 17, 10, 11, 13, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 272, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371807300000700000000000000000000000001600000003000 0000000000000001C000001C02080000000C02C11824351086081000A2022047640012000B3085 800DC8000802888828228113108020002880000888070080000E04000000008100000800000001 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)vinyl]-1,2,4-triazol e;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triaz ole;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2, 4-triazole;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triaz ole;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-tr iazole;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)vinyl]-1,2,4-triazol e;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H6Cl3N3.ClH/c11-7-1-2-8(9(12)3-7)10(13)4-16-6- 14-5-15-16;/h1-6H;1H/b10-4-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AWKSVFLKVCVVFQ-MDZFRNKHSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.936458" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H7Cl4N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "311.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 307, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.939408" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }