PC-Compounds ::= { { id { id cid 5284469 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 11, 12, 12, 13, 14, 16, 17, 10, 12, 13, 15, 16, 17, 12, 14, 15, 14, 19, 20, 18, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 9, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 14, above 6, top 11, bottom 13, below 20, 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 }, conformers { { x { { 43622, 10, -4 }, { 51387, 10, -4 }, { 32297, 10, -4 }, { 42478, 10, -4 }, { 28257, 10, -4 }, { 2, 10, 0 }, { 7038, 10, -3 }, { 50019, 10, -4 }, { 4621, 10, -3 }, { 602, 10, -2 }, { 48798, 10, -4 }, { 41432, 10, -4 }, { 32483, 10, -4 }, { 29063, 10, -4 }, { 62788, 10, -4 }, { 69335, 10, -4 }, { 59154, 10, -4 }, { 71448, 10, -4 }, { 36803, 10, -4 }, { 29474, 10, -4 }, { 7552, 10, -3 }, { 70835, 10, -4 }, { 60654, 10, -4 }, { 65339, 10, -4 }, { 76818, 10, -4 }, { 71448, 10, -4 } }, y { { -14824, 10, -4 }, { 14154, 10, -4 }, { 18388, 10, -4 }, { 24266, 10, -4 }, { -20148, 10, -4 }, { 2538, 10, -4 }, { -24266, 10, -4 }, { -24266, 10, -4 }, { -5165, 10, -4 }, { -10253, 10, -4 }, { 4494, 10, -4 }, { 1432, 10, -3 }, { -11085, 10, -4 }, { -1688, 10, -4 }, { -594, 10, -4 }, { -1432, 10, -3 }, { -20198, 10, -4 }, { 4406, 10, -4 }, { -15533, 10, -4 }, { 4498, 10, -4 }, { -14753, 10, -4 }, { -8305, 10, -4 }, { -26214, 10, -4 }, { -19766, 10, -4 }, { 1306, 10, -4 }, { 10606, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 9, 11, 13, 14 }, aid2 { 12, 12, 5, 6 } } } } } }, 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 { 403, 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 0 }, { 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 '00000371C07000000780000000000000000000000001830000003000 00000000000000000000001802000000000E038000C00000000000008002004200000000002000 000000400002080000020100000000000080000000010080C00F80000000000000000800244001 220009100048800200'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 "1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylene-n orbornane" }, { 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 "1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylenebi cyclo[2.2.1]heptane" }, { 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 "1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidene bicyclo[2.2.1]heptane" }, { 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 "1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidene bicyclo[2.2.1]heptane" }, { 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 "1,4,5,6,7,7-hexakis(chloranyl)-2,2-bis(chloromethyl)-3-met hylidene-bicyclo[2.2.1]heptane" }, { 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 "1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylene-n orbornane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)1 0(9,17)18/h5-6H,1-3H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OEJNXTAZZBRGDN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 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 "411.807522" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H8Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl" }, { 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 { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.813422" } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }