PC-Compounds ::= { { id { id cid 16945 }, 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, cl, cl, cl, cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20 }, aid2 { 13, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 14, 17, 18, 19, 20, 16, 17, 18, 19, 20, 21, 22, 21, 22 }, 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, single } }, 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 { { 47052, 10, -4 }, { 41725, 10, -4 }, { 34337, 10, -4 }, { 27809, 10, -4 }, { 24815, 10, -4 }, { 52065, 10, -4 }, { 24026, 10, -4 }, { 53444, 10, -4 }, { 2, 10, 0 }, { 2042, 10, -3 }, { 55368, 10, -4 }, { 55328, 10, -4 }, { 39459, 10, -4 }, { 39588, 10, -4 }, { 36585, 10, -4 }, { 36858, 10, -4 }, { 31797, 10, -4 }, { 44247, 10, -4 }, { 31982, 10, -4 }, { 44464, 10, -4 }, { 29188, 10, -4 }, { 47258, 10, -4 } }, y { { -4479, 10, -4 }, { -24222, 10, -4 }, { 24222, 10, -4 }, { -6227, 10, -4 }, { 13975, 10, -4 }, { 15925, 10, -4 }, { -15636, 10, -4 }, { -11246, 10, -4 }, { -453, 10, -3 }, { 4227, 10, -4 }, { 6875, 10, -4 }, { -488, 10, -3 }, { 2027, 10, -4 }, { -14453, 10, -4 }, { 14478, 10, -4 }, { -197, 10, -3 }, { 6816, 10, -4 }, { 9689, 10, -4 }, { -9577, 10, -4 }, { -6846, 10, -4 }, { -582, 10, -4 }, { 1024, 10, -4 } } } } } }, 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 { 567, 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 '000003710070000007800000000000000000000060C183060C000000 00000000000000000000000802000000000C020000800000000000000000000000000000000000 000000400002000000020100000000000000000000010080C00E80000000000000008800244001 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02, 6.03,9.04,8]decane" }, { 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02, 6.03,9.04,8]decane" }, { 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02,6.03,9.04,8]decane" }, { 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02, 6.03,9.04,8]decane" }, { 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecakis(chloranyl)pentacyclo[5 .3.0.02,6.03,9.04,8]decane" }, { 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 "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.02, 6.03,9.04,8]decane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)2 0)6(1,16)10(21,22)8(2,4)18" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GVYLCNUFSHDAAW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "545.617382" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10Cl12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "545.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl) Cl)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)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 "2021.10.14" }, 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 "539.626232" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }