PC-Compounds ::= { { id { id cid 68825118 }, 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, 30, 31 }, element { cl, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 18, type doublet } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17 }, aid2 { 31, 8, 18, 9, 18, 6, 27, 28, 7, 29, 30, 10, 12, 11, 13, 14, 16, 15, 17, 14, 19, 15, 20, 16, 21, 17, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 30, 31 }, conformers { { x { { 827, 10, -2 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 2269, 10, -3 }, { 627, 10, -2 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 3672, 10, -3 }, { 627, 10, -2 }, { 2269, 10, -3 }, { 5404, 10, -3 }, { 43301, 10, -4 }, { 5369, 10, -4 }, { 0, 10, 0 }, { 927, 10, -2 } }, y { { 3965, 10, -3 }, { 412, 10, -2 }, { 262, 10, -2 }, { 812, 10, -2 }, { 62, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 512, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 693, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 81, 10, -2 }, { 531, 10, -2 }, { 324, 10, -2 }, { 843, 10, -2 }, { 843, 10, -2 }, { 0, 10, 0 }, { 93, 10, -2 }, { 3965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13 }, aid2 { 10, 12, 11, 13, 14, 16, 15, 17, 14, 15, 16, 17 } } } } } }, 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 { 193, 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 4 }, { 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 3 }, { 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 4 }, { 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 '00000371C27330000400000000000000000000000000000000003060 00000000000000014000081E0010000000080C81900030C6804000008000244240008200002022 00088800066C8808262280919380300064D01108C807B040000000400000000000000080000000 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/C12H12BN2O2.ClH/c14-9-1-5-11(6-2-9)16-13-17-12-7- 3-10(15)4-8-12;/h1-8H,14-15H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "POHLSYCCMLENLO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.0758605" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H13BClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.51" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B](OC1=CC=C(C=C1)N)OC2=CC=C(C=C2)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B](OC1=CC=C(C=C1)N)OC2=CC=C(C=C2)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 705, 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 "263.0758605" } }, 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 2, tautomers -1 } } }