PC-Compounds ::= { { id { id cid 20377074 }, 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 }, element { cl, cl, cl, cl, cl, cl, cl, cl, 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, 10, 10, 10, 11, 11, 11, 13, 13, 14, 16, 16, 17, 17 }, aid2 { 9, 11, 12, 12, 14, 15, 16, 17, 10, 12, 14, 13, 16, 18, 12, 13, 15, 19, 20, 15, 17, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 16, above 7, top 10, bottom 17, below 21, 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 }, conformers { { x { { 49553, 10, -4 }, { 57318, 10, -4 }, { 48409, 10, -4 }, { 38228, 10, -4 }, { 71131, 10, -4 }, { 77379, 10, -4 }, { 39924, 10, -4 }, { 2, 10, 0 }, { 52141, 10, -4 }, { 38414, 10, -4 }, { 5473, 10, -3 }, { 47363, 10, -4 }, { 34994, 10, -4 }, { 66131, 10, -4 }, { 68719, 10, -4 }, { 34188, 10, -4 }, { 24226, 10, -4 }, { 3222, 10, -3 }, { 33051, 10, -4 }, { 29136, 10, -4 }, { 31568, 10, -4 }, { 24766, 10, -4 }, { 18237, 10, -4 } }, y { { -11916, 10, -4 }, { 17062, 10, -4 }, { 27174, 10, -4 }, { 21296, 10, -4 }, { -16005, 10, -4 }, { 7315, 10, -4 }, { -25431, 10, -4 }, { -27174, 10, -4 }, { -2256, 10, -4 }, { -8177, 10, -4 }, { 7403, 10, -4 }, { 17229, 10, -4 }, { 122, 10, -3 }, { -7345, 10, -4 }, { 2315, 10, -4 }, { -1724, 10, -3 }, { -18111, 10, -4 }, { -7906, 10, -4 }, { 7108, 10, -4 }, { -812, 10, -4 }, { -22859, 10, -4 }, { -11935, 10, -4 }, { -16506, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 9, 10, 11, 16 }, aid2 { 12, 13, 12, 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 391, 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 '00000371807000000780000000000000000000000001820000002000 00000000000000000000001802000000000D038000C00000000000008000004000000000002000 000008400002080000020100000000000080000800030080C00E80000000000000000000000000 000001100048800200'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1] hept-2-ene" }, { 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 "1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1] hept-2-ene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1] hept-2-ene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1] hept-2-ene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[1,2-bis(chloranyl)ethyl]-1,2,3,4,7,7-hexakis(chloranyl) bicyclo[2.2.1]hept-2-ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2,3,4,7,7-hexachloro-5-(1,2-dichloroethyl)bicyclo[2.2.1] hept-2-ene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H6Cl8/c10-2-4(11)3-1-7(14)5(12)6(13)8(3,15)9(7, 16)17/h3-4H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LIAJOCPBQSUISJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "397.791872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H6Cl8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(CCl)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 "393.797772" } }, count { heavy-atom 17, 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 } } }