PC-Compounds ::= { { id { id cid 3034012 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, cl, cl, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16 }, aid2 { 8, 9, 14, 5, 11, 15, 16, 15, 16, 8, 9, 10, 11, 12, 13, 17, 18, 14, 19, 14, 20, 21, 22 }, order { 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 8, ltop 1, lbottom 7, right 11, rtop 4, rbottom 18, 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 }, conformers { { x { { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 40981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31994, 10, -4 }, { 54625, 10, -4 } }, y { { 9806, 10, -4 }, { -5194, 10, -4 }, { -35194, 10, -4 }, { 19806, 10, -4 }, { 25684, 10, -4 }, { 35194, 10, -4 }, { -5194, 10, -4 }, { 4806, 10, -4 }, { -10194, 10, -4 }, { -10194, 10, -4 }, { 9806, 10, -4 }, { -20194, 10, -4 }, { -20194, 10, -4 }, { -25194, 10, -4 }, { 25684, 10, -4 }, { 35194, 10, -4 }, { -7094, 10, -4 }, { 6706, 10, -4 }, { -23294, 10, -4 }, { -23294, 10, -4 }, { 23768, 10, -4 }, { 4021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 7, 9, 10, 12, 13 }, aid2 { 5, 15, 16, 15, 16, 9, 10, 12, 13, 14, 14 } } } } } }, 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 0 }, { 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 '00000371807300000600000000000000000000000001600000003000 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-triazole" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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-triazole" }, { 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/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5 -15-16/h1-6H/b10-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XGLHZTBDUXXHOM-WMZJFQQLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.962730" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H6Cl3N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.5" }, { 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" }, { 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" }, { 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 "272.962730" } }, count { heavy-atom 16, 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 1, tautomers -1 } } }