PC-Compounds ::= { { id { id cid 3454639 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 8, 10, 11, 12, 12, 13, 13, 9, 11, 12, 14, 15, 16, 11, 13, 14, 18, 13, 17, 19, 20, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 8, bottom 10, below 18, 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 { { 44375, 10, -4 }, { 5214, 10, -3 }, { 37186, 10, -4 }, { 2449, 10, -3 }, { 35145, 10, -4 }, { 24968, 10, -4 }, { 2, 10, 0 }, { 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 }, { 4736, 10, -3 }, { 67567, 10, -4 }, { 75752, 10, -4 }, { 7261, 10, -3 }, { 53742, 10, -4 }, { 5926, 10, -3 }, { 66074, 10, -4 }, { 77571, 10, -4 }, { 72201, 10, -4 } }, y { { -15864, 10, -4 }, { 13114, 10, -4 }, { 21941, 10, -4 }, { -16973, 10, -4 }, { -21941, 10, -4 }, { 6018, 10, -4 }, { -4636, 10, -4 }, { -6205, 10, -4 }, { -11293, 10, -4 }, { 3455, 10, -4 }, { 13281, 10, -4 }, { -12125, 10, -4 }, { -2728, 10, -4 }, { -1634, 10, -4 }, { -1536, 10, -3 }, { -21238, 10, -4 }, { 3366, 10, -4 }, { 16696, 10, -4 }, { -21024, 10, -4 }, { -17882, 10, -4 }, { -9696, 10, -4 }, { -2059, 10, -3 }, { -27404, 10, -4 }, { -21886, 10, -4 }, { 266, 10, -4 }, { 9566, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 8, 10, 11 }, aid2 { 1, 2, 3 } } } } } }, 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 { 413, 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 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 "2021.10.14" }, value binary '00000371C07000000700000000000000000000000001830000003000 00000000000000000000001802000000000E038000C00200000000008002004200000000002000 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 "1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylene-norborn ane" }, { 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 "1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylenebicyclo[ 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 "1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylidenebicycl o[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 "1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylidenebicycl o[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 "1,2,2,3,3,4,7-heptakis(chloranyl)-5,5-dimethyl-6-methylide ne-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 "1,2,2,3,3,4,7-heptachloro-5,5-dimethyl-6-methylene-norborn ane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H9Cl7/c1-4-6(2,3)8(13)5(11)7(4,12)9(14,15)10(8 ,16)17/h5H,1H2,2-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HBQPGVWPSQGTJK-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 { 51, 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 "375.849444" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H9Cl7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C" }, { 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 "373.852394" } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }