PC-Compounds ::= { { id { id cid 69277591 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 9, 10, 11, 5, 6, 9, 14, 7, 10, 15, 8, 12, 16, 8, 13, 17, 18, 19, 11, 20, 11, 21, 22, 13, 23, 24 }, 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 } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 14, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 4, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 5, bottom 11, 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, 24 }, conformers { { x { { 25958, 10, -4 }, { 37965, 10, -4 }, { 2, 10, 0 }, { 42062, 10, -4 }, { 45483, 10, -4 }, { 61798, 10, -4 }, { 5921, 10, -3 }, { 54432, 10, -4 }, { 32129, 10, -4 }, { 37633, 10, -4 }, { 29397, 10, -4 }, { 75787, 10, -4 }, { 73199, 10, -4 }, { 4101, 10, -3 }, { 48638, 10, -4 }, { 65492, 10, -4 }, { 63825, 10, -4 }, { 5761, 10, -3 }, { 483, 10, -2 }, { 26044, 10, -4 }, { 43247, 10, -4 }, { 28639, 10, -4 }, { 81286, 10, -4 }, { 76063, 10, -4 } }, y { { 12238, 10, -4 }, { -2075, 10, -3 }, { -861, 10, -3 }, { 4741, 10, -4 }, { -4656, 10, -4 }, { 10924, 10, -4 }, { 1265, 10, -4 }, { 2075, 10, -3 }, { 4369, 10, -4 }, { -10756, 10, -4 }, { -519, 10, -3 }, { 5836, 10, -4 }, { -3824, 10, -4 }, { 10851, 10, -4 }, { -9993, 10, -4 }, { 15904, 10, -4 }, { 5405, 10, -4 }, { 26074, 10, -4 }, { 2167, 10, -3 }, { 3178, 10, -4 }, { -13388, 10, -4 }, { -11343, 10, -4 }, { 8699, 10, -4 }, { -9323, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 4, 5, 6, 7, 9, 10 }, aid2 { 9, 10, 8, 8, 1, 2 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 239, 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 0 }, { 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 '00000371C07000000600000000000000000000000001830400002000 00000000180000000000001802000000000D038000400000000000008000204200000000002000 000808400002080000020101000000000080000800030080C00E80000000000000000000000000 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 "3,4,5-trichlorotricyclo[5.2.1.02,6]dec-8-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 "3,4,5-trichlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4,5-trichlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4,5-trichlorotricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4,5-tris(chloranyl)tricyclo[5.2.1.02,6]dec-8-ene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4,5-trichlorotricyclo[5.2.1.02,6]dec-8-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/C10H11Cl3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1 -2,4-10H,3H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UUXSQYBBYLTUFV-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 { 35, 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 "235.992633" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H11Cl3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "237.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2C=CC1C3C2C(C(C3Cl)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=CC1C3C2C(C(C3Cl)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 "235.992633" } }, count { heavy-atom 13, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }