PC-Compounds ::= { { id { id cid 22294559 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18, 18 }, aid2 { 8, 33, 15, 35, 17, 36, 19, 40, 19, 41, 7, 9, 24, 8, 20, 21, 10, 22, 11, 12, 23, 13, 14, 25, 26, 27, 28, 29, 30, 15, 31, 16, 32, 17, 17, 34, 19, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 10, below 22, parity any, type tetrahedral } }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 62089, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 8153, 10, -3 }, { 85515, 10, -4 }, { 70749, 10, -4 }, { 827, 10, -2 }, { 7404, 10, -3 }, { 9427, 10, -3 }, { 8807, 10, -3 }, { 8187, 10, -3 }, { 9363, 10, -3 }, { 102099, 10, -4 }, { 9983, 10, -3 }, { 5672, 10, -3 }, { 84779, 10, -4 }, { 62089, 10, -4 }, { 84779, 10, -4 }, { 48059, 10, -4 }, { 76118, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 } }, y { { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 5025, 10, -3 }, { 5025, 10, -3 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 3525, 10, -3 }, { 4525, 10, -3 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 493, 10, -2 }, { 662, 10, -2 }, { 612, 10, -2 }, { 731, 10, -2 }, { 793, 10, -2 }, { 731, 10, -2 }, { 52731, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 15, 10, -1 }, { 162, 10, -2 }, { 0, 10, 0 }, { 3525, 10, -3 }, { 2905, 10, -3 }, { 3525, 10, -3 }, { 4715, 10, -3 }, { 4715, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 13, 14, 15, 16 }, aid2 { 1, 13, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 2, 10, 2 } }, { 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 6 }, { 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 6 }, { 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 4 }, { 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 '00000371E27238000000000000000000000000000000000000003000 00000000000000010000281E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;meth ylboronic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;me thylboronic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;me thylboronic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;me thylboronic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methylboronic acid;4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;methylbo ronic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H17NO3.CH5BO2/c1-7(2)12-6-11(15)8-3-4-9(13)10( 14)5-8;1-2(3)4/h3-5,7,11-15H,6H2,1-2H3;3-4H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KUHOFHXTKFWXMO-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 "271.1591030" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H22BNO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.12" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "B(C)(O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "B(C)(O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "271.1591030" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }