PC-Compounds ::= { { id { id cid 57503811 }, 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, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 17 }, aid2 { 12, 13, 13, 14, 14, 16, 17, 18, 10, 11, 13, 19, 14, 15, 20, 16, 17, 21, 13, 14, 18, 16, 22, 23, 24, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 16, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 16, above 6, top 11, bottom 15, below 24, 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 }, conformers { { x { { 26707, 10, -4 }, { 52031, 10, -4 }, { 42509, 10, -4 }, { 20363, 10, -4 }, { 2, 10, 0 }, { 565, 10, -2 }, { 35259, 10, -4 }, { 27519, 10, -4 }, { 45622, 10, -4 }, { 37532, 10, -4 }, { 53713, 10, -4 }, { 32585, 10, -4 }, { 42526, 10, -4 }, { 29505, 10, -4 }, { 40622, 10, -4 }, { 50622, 10, -4 }, { 43716, 10, -4 }, { 35622, 10, -4 }, { 39723, 10, -4 }, { 32512, 10, -4 }, { 59609, 10, -4 }, { 4127, 10, -3 }, { 34558, 10, -4 }, { 47808, 10, -4 } }, y { { -19544, 10, -4 }, { -14569, 10, -4 }, { -21462, 10, -4 }, { 2049, 10, -4 }, { -5109, 10, -4 }, { 21462, 10, -4 }, { 9274, 10, -4 }, { 3931, 10, -4 }, { -2016, 10, -4 }, { 3862, 10, -4 }, { 3862, 10, -4 }, { -11454, 10, -4 }, { -11462, 10, -4 }, { -2002, 10, -4 }, { 13372, 10, -4 }, { 13372, 10, -4 }, { 3938, 10, -4 }, { -1929, 10, -4 }, { -3924, 10, -4 }, { 7499, 10, -4 }, { 1946, 10, -4 }, { 19538, 10, -4 }, { 14661, 10, -4 }, { 18896, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy }, aid1 { 9, 10, 11, 12, 16 }, aid2 { 13, 15, 17, 13, 6 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 455, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 0 }, { 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 "2021.05.07" }, value binary '00000371807000000780000000000000000000000001830000002000 00000000100000000000001802000000000D038000C00000000000008000004000000000002000 000008400002080000020100000000000080000800030080C00E80000000000000000000000000 000001100048800200'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octachlorotricyclo[5.2.1.04,8]dec-2-ene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octachlorotricyclo[5.2.1.04,8]dec-2-ene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octachlorotricyclo[5.2.1.04,8 ]dec-2-ene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octachlorotricyclo[5.2.1.04,8]dec-2-ene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octakis(chloranyl)tricyclo[5.2.1.04,8]de c-2-ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1,2,3,5,9,9,10,10-octachlorotricyclo[5.2.1.04,8]dec-2-ene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H6Cl8/c11-3-1-2-5-4(3)6(12)7(13)8(14,9(2,15)16 )10(5,17)18/h2-5H,1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JAPYTFFIWMLAJQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.791872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H6Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C3C(C1Cl)C(=C(C(C2(Cl)Cl)(C3(Cl)Cl)Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2C3C(C1Cl)C(=C(C(C2(Cl)Cl)(C3(Cl)Cl)Cl)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 "2021.05.07" }, value fval { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.797772" } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }