PC-Compounds ::= { { id { id cid 67127323 }, 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 { f, f, 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 }, radical { { aid 19, type doublet } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18 }, aid2 { 11, 12, 7, 19, 8, 19, 9, 26, 27, 10, 28, 29, 11, 13, 12, 14, 15, 17, 16, 18, 15, 16, 17, 20, 18, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 80622, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 } }, y { { 3595, 10, -3 }, { -905, 10, -3 }, { 1595, 10, -3 }, { 95, 10, -3 }, { 3595, 10, -3 }, { -3905, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 3095, 10, -3 }, { -2905, 10, -3 }, { 3095, 10, -3 }, { -1405, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { 3595, 10, -3 }, { -2405, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { 595, 10, -3 }, { 975, 10, -3 }, { -1095, 10, -3 }, { 4215, 10, -3 }, { -2715, 10, -3 }, { 1785, 10, -3 }, { -2715, 10, -3 }, { 4215, 10, -3 }, { 3285, 10, -3 }, { -4215, 10, -3 }, { -4215, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14 }, aid2 { 11, 13, 12, 14, 15, 17, 16, 18, 15, 16, 17, 18 } } } } } }, 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 { 263, 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 6 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C27331800000000000000000000000000000000000003060 00000000000000014000081F0010000000080C81900830C6804000008000244240008200002022 00088800066C8808262280919380300064D01108C807B040000000400000000000000080000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H10BF2N2O2/c14-9-5-7(16)1-3-11(9)18-13-19-12-4 -2-8(17)6-10(12)15/h1-6H,16-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KNDYUIPOCCBLIS-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.0803391" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H10BF2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.03" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[B](OC1=C(C=C(C=C1)N)F)OC2=C(C=C(C=C2)N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[B](OC1=C(C=C(C=C1)N)F)OC2=C(C=C(C=C2)N)F" }, { 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 { 705, 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 "263.0803391" } }, count { heavy-atom 19, 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 } } }