PC-Compounds ::= { { id { id cid 54749138 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8 }, aid2 { 2, 3, 5, 9, 4, 6, 10, 5, 7, 11, 6, 8, 12, 8, 13, 7, 14, 8, 15, 16 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 5, bottom 7, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 3, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 4, bottom 7, below 14, parity clockwise, 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 }, conformers { { x { { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { 38193, 10, -4 }, { 48773, 10, -4 }, { 35, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 28863, 10, -4 }, { -8933, 10, -4 } }, y { { -18, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { -635, 10, -2 }, { -235, 10, -2 }, { -38, 10, -1 }, { -215, 10, -2 }, { -435, 10, -2 }, { -13202, 10, -4 }, { -42718, 10, -4 }, { -2, 10, 0 }, { -835, 10, -2 }, { -415, 10, -2 }, { -615, 10, -2 }, { -19289, 10, -4 }, { -45215, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 3, 4, 5, 6 }, aid2 { 1, 2, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 176, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C070000000000000000000000000183060C1830000000000 00000000000000000000001800000000000D008000000000000000000000000000000000000000 000000000000000000020000000000000000000000010080C00E80000000000000008000040000 200001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0.02,4.03,7.06,8]octane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0.02,4.03,7.06,8]octane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0 .02,4.03,7.06,8]octane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0.02,4.03,7.06,8]octane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0.02,4.03,7.06,8]octane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R,4R,6R,8R)-pentacyclo[3.3.0.02,4.03,7.06,8]octane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C8H8/c1-2-5(1)6-3-4(6)8(2)7(1)3/h1-8H/t1-,2-,3-,4 -,5?,6?,7?,8?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YIJMEXRVJPVGIY-QYEJKOAVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "104.062600255" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C8H8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "104.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C12C3C4C3C5C4C1C25" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[C@@H]12[C@@H]3C1C4[C@H]5[C@H]4C3C25" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "104.062600255" } }, count { heavy-atom 8, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }