PC-Compounds ::= { { id { id cid 60210733 }, 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 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 17, type triplet } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 4, 4, 7, 8, 5, 9, 10, 6, 6, 18, 19, 11, 20, 12, 21, 13, 22, 14, 23, 15, 24, 15, 25, 16, 26, 16, 27, 17, 28 }, order { double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop 3, lbottom 18, right 6, rtop 19, rbottom 4, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 } }, y { { 75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -375, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 113, 10, -2 }, { 356, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { 356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 8, 9, 10, 11, 12, 13, 14 }, aid2 { 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 271, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371C27020000000000000000000000000000000000000003060 00000000000000014000201A00000000000C048098003000800000008802A05200000200002400 000888010000C80820328015108021002080000889870888808E00000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H11BO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2- 1-3-5-12/h1-11H/b11-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMFIOSDWUCRSFY-IZZDOVSWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.0902951" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11BO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.06" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2" }, { 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 { 171, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "218.0902951" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }