PC-Compounds ::= { { id { id cid 34367 }, 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, 27, 28, 29 }, element { cl, o, o, c, c, c, c, c, 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, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 18, 9, 18, 18, 5, 6, 9, 19, 7, 10, 8, 11, 8, 12, 13, 20, 21, 14, 22, 15, 23, 16, 24, 17, 25, 16, 26, 17, 27, 28, 29 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 62594, 10, -4 }, { 53934, 10, -4 }, { 45274, 10, -4 }, { 45274, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 50274, 10, -4 }, { 40274, 10, -4 }, { 45274, 10, -4 }, { 63518, 10, -4 }, { 27029, 10, -4 }, { 57123, 10, -4 }, { 33424, 10, -4 }, { 70547, 10, -4 }, { 2, 10, 0 }, { 67328, 10, -4 }, { 23219, 10, -4 }, { 53934, 10, -4 }, { 50798, 10, -4 }, { 43153, 10, -4 }, { 39168, 10, -4 }, { 65365, 10, -4 }, { 25182, 10, -4 }, { 55139, 10, -4 }, { 35408, 10, -4 }, { 76607, 10, -4 }, { 1394, 10, -3 }, { 71459, 10, -4 }, { 19088, 10, -4 } }, y { { 26618, 10, -4 }, { 11618, 10, -4 }, { 26618, 10, -4 }, { -3382, 10, -4 }, { -926, 10, -3 }, { -926, 10, -3 }, { -1877, 10, -3 }, { -1877, 10, -3 }, { 6618, 10, -4 }, { -6937, 10, -4 }, { -6937, 10, -4 }, { -26618, 10, -4 }, { -26618, 10, -4 }, { -14624, 10, -4 }, { -14624, 10, -4 }, { -24531, 10, -4 }, { -24531, 10, -4 }, { 21618, 10, -4 }, { -567, 10, -4 }, { 12444, 10, -4 }, { 5541, 10, -4 }, { -1019, 10, -4 }, { -1019, 10, -4 }, { -32492, 10, -4 }, { -32492, 10, -4 }, { -13312, 10, -4 }, { -13312, 10, -4 }, { -29154, 10, -4 }, { -29154, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 10, 11, 12, 13, 14, 15 }, aid2 { 7, 10, 8, 11, 12, 13, 14, 15, 16, 17, 16, 17 } } } } } }, 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 { 296, 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 2 }, { 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 3 }, { 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 '00000371C07030000400000000000000000000000001800000003060 00000000000060014000001A02000000000D00A098023008800004008802204A08000200002000 0008880000008808202280111080200024C00108880780C0F00E80000000001000000000000000 200001000008000000'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 "9H-fluoren-9-ylmethyl carbonochloridate" }, { 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 "carbonochloridic acid 9H-fluoren-9-ylmethyl ester" }, { 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 "9H-fluoren-9-ylmethyl carbonochloridate" }, { 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 "9H-fluoren-9-ylmethyl carbonochloridate" }, { 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 "9H-fluoren-9-ylmethyl carbonochloridate" }, { 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 "chlorocarbonic acid 9H-fluoren-9-ylmethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11- 6-2-4-8-13(11)14/h1-8,14H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IRXSLJNXXZKURP-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 { 43, 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 "258.0447573" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H11ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "258.70" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)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 { 263, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "258.0447573" } }, count { heavy-atom 18, 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 } } }