PC-Compounds ::= { { id { id cid 23275018 }, 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, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18 }, aid2 { 13, 14, 14, 16, 16, 17, 17, 18, 10, 12, 13, 19, 15, 16, 17, 12, 14, 15, 20, 21, 22, 14, 23, 18, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 9, bottom 14, below 23, parity any, type tetrahedral }, planar { left 15, ltop 10, lbottom 11, right 18, rtop 26, rbottom 8, parity opposite, 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, 25, 26 }, conformers { { x { { 2901, 10, -3 }, { 2, 10, 0 }, { 24968, 10, -4 }, { 75966, 10, -4 }, { 78178, 10, -4 }, { 50772, 10, -4 }, { 63975, 10, -4 }, { 72201, 10, -4 }, { 46964, 10, -4 }, { 60953, 10, -4 }, { 49552, 10, -4 }, { 42186, 10, -4 }, { 33236, 10, -4 }, { 29816, 10, -4 }, { 63541, 10, -4 }, { 70088, 10, -4 }, { 59908, 10, -4 }, { 72201, 10, -4 }, { 47144, 10, -4 }, { 49411, 10, -4 }, { 45364, 10, -4 }, { 36054, 10, -4 }, { 37556, 10, -4 }, { 66187, 10, -4 }, { 66031, 10, -4 }, { 77571, 10, -4 } }, y { { -12684, 10, -4 }, { 3868, 10, -4 }, { 14522, 10, -4 }, { -14947, 10, -4 }, { -979, 10, -4 }, { -16802, 10, -4 }, { -2187, 10, -3 }, { 2187, 10, -3 }, { 2299, 10, -4 }, { -2789, 10, -4 }, { 11958, 10, -4 }, { 21784, 10, -4 }, { -3621, 10, -4 }, { 5776, 10, -4 }, { 687, 10, -3 }, { -6857, 10, -4 }, { -12734, 10, -4 }, { 1187, 10, -3 }, { -3898, 10, -4 }, { 576, 10, -3 }, { 27108, 10, -4 }, { 22704, 10, -4 }, { -8069, 10, -4 }, { -11675, 10, -4 }, { -11765, 10, -4 }, { 877, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 9, 11, 13 }, aid2 { 12, 12, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 366, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07000000780000000000000000000000001830000003000 00000000000000000000001802000000000F038000C00000000000008002004200000000002000 000000400002080000020101000000000080000000010080C00F80000000000000000800044000 220009100008800200'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-2,2,3-trichloro-6-(chloromethylene)-5,5-bis(dichlorom ethyl)norbornane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichlor omethyl)bicyclo[2.2.1]heptane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis( dichloromethyl)bicyclo[2.2.1]heptane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-2,2,3-trichloro-6-(chloromethylidene)-5,5-bis(dichlor omethyl)bicyclo[2.2.1]heptane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-2,2-bis[bis(chloranyl)methyl]-5,5,6-tris(chloranyl)-3 -(chloranylmethylidene)bicyclo[2.2.1]heptane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-2,2,3-trichloro-6-(chloromethylene)-5,5-bis(dichlorom ethyl)norbornane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H8Cl8/c11-2-5-3-1-4(6(12)10(3,17)18)9(5,7(13)1 4)8(15)16/h2-4,6-8H,1H2/b5-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HIUJWLIHFYIYJC-GORDUTHDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 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 "411.807522" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H8Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2C(C(C1C(=CCl)C2(C(Cl)Cl)C(Cl)Cl)(Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2C(C(C1/C(=C\Cl)/C2(C(Cl)Cl)C(Cl)Cl)(Cl)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "407.813422" } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }