PC-Compounds ::= { { id { id cid 57350494 }, 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 }, element { s, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 5, 6, 7, 8, 10, 26, 15, 30, 17, 31, 32, 33, 12, 18, 24, 11, 12, 19, 13, 14, 20, 21, 15, 22, 16, 23, 17, 17, 25, 27, 28, 29 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 19, 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 }, conformers { { x { { 79409, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 8807, 10, -3 }, { 70749, 10, -4 }, { 74409, 10, -4 }, { 84409, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 25981, 10, -4 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 93439, 10, -4 }, { 6538, 10, -3 } }, y { { 34235, 10, -4 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 39235, 10, -4 }, { 29235, 10, -4 }, { 42895, 10, -4 }, { 25574, 10, -4 }, { 581, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 631, 10, -2 }, { 493, 10, -2 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 15, 10, -1 }, { 543, 10, -2 }, { 57731, 10, -4 }, { 662, 10, -2 }, { 68469, 10, -4 }, { 162, 10, -2 }, { 0, 10, 0 }, { 36135, 10, -4 }, { 32335, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 11, 13, 14, 15, 16 }, aid2 { 2, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 235, 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 8 }, { 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371C07238004000000000000000000000000000000000003000 00000000000000010000001E00100800000C14E19806320682C002808002204200300200002020 000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuri c acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuri c acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuri c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuri c acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;sulfu ric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol;sulfuric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H13NO3.H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1 -5(2,3)4/h2-4,9-13H,5H2,1H3;(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NDOXJVMFOWUYBP-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 "281.05692299" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H15NO7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O" }, { 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 { 156, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "281.05692299" } }, count { heavy-atom 18, 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 } } }