PC-Compounds ::= { { id { id cid 58309436 }, 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 { o, o, o, n, 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 20, type doublet } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 18, 18, 19 }, aid2 { 15, 20, 17, 30, 20, 31, 6, 19, 6, 7, 9, 8, 11, 12, 10, 14, 13, 21, 13, 23, 15, 22, 16, 24, 25, 18, 26, 17, 17, 27, 19, 28, 29 }, order { single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, 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 { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 7761, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 7761, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 3403, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 77538, 10, -4 }, { 7404, 10, -3 }, { 92028, 10, -4 }, { 92028, 10, -4 }, { 6538, 10, -3 }, { 2, 10, 0 } }, y { { -18623, 10, -4 }, { -28623, 10, -4 }, { -18623, 10, -4 }, { 1103, 10, -3 }, { 11377, 10, -4 }, { 16377, 10, -4 }, { 1377, 10, -4 }, { 26377, 10, -4 }, { 16377, 10, -4 }, { 31377, 10, -4 }, { -3623, 10, -4 }, { -3623, 10, -4 }, { 26377, 10, -4 }, { 31723, 10, -4 }, { -13623, 10, -4 }, { -13623, 10, -4 }, { -18623, 10, -4 }, { 26585, 10, -4 }, { 16168, 10, -4 }, { -13623, 10, -4 }, { 13277, 10, -4 }, { -523, 10, -4 }, { 37577, 10, -4 }, { -523, 10, -4 }, { 29477, 10, -4 }, { 37923, 10, -4 }, { -16723, 10, -4 }, { 29705, 10, -4 }, { 13048, 10, -4 }, { -31723, 10, -4 }, { -15523, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 14, 15, 16, 18 }, aid2 { 6, 19, 6, 9, 8, 11, 12, 10, 14, 13, 13, 15, 16, 18, 17, 17, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 318, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C27230000000000000000000000000000000000000003C60 80000000000000B1F400081E00000800000C0CC19E043CC6F2081200A003346744008280203122 2008D8203EEC980926E2C2919384700964C011C9D80790D0F30EA0000300000240004000060000 048000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H11BNO3/c18-13-7-6-11(9-14(13)20-16-19)12-5-1- 3-10-4-2-8-17-15(10)12/h1-9,18-19H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CJTFHJGPOKUOLX-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 "264.0831984" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H11BNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "264.07" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B](O)OC1=C(C=CC(=C1)C2=CC=CC3=C2N=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 626, 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 "264.0831984" } }, count { heavy-atom 20, 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 } } }