PC-Compounds ::= { { id { id cid 67900675 }, 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 }, element { s, s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23 }, aid2 { 6, 7, 10, 11, 8, 9, 12, 13, 15, 31, 20, 35, 22, 36, 37, 38, 39, 40, 17, 23, 29, 16, 17, 24, 18, 19, 25, 26, 20, 27, 21, 28, 22, 22, 30, 32, 33, 34 }, order { single, single, double, double, single, single, double, double, single, single, 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 15, above 3, top 16, bottom 17, below 24, 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 }, conformers { { x { { 1403, 10, -3 }, { 70749, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 70749, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 65749, 10, -4 }, { 75749, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 6538, 10, -3 }, { 8153, 10, -3 }, { 85515, 10, -4 }, { 5672, 10, -3 }, { 84779, 10, -4 }, { 7404, 10, -3 }, { 84779, 10, -4 }, { 62089, 10, -4 }, { 9117, 10, -3 }, { 93439, 10, -4 }, { 8497, 10, -3 }, { 48059, 10, -4 }, { 76118, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 84779, 10, -4 }, { 5672, 10, -3 } }, y { { 52895, 10, -4 }, { 866, 10, -3 }, { 8542, 10, -3 }, { 5042, 10, -3 }, { 4042, 10, -3 }, { 57895, 10, -4 }, { 47895, 10, -4 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 61555, 10, -4 }, { 44235, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 9542, 10, -3 }, { 8042, 10, -3 }, { 7042, 10, -3 }, { 8542, 10, -3 }, { 6542, 10, -3 }, { 6542, 10, -3 }, { 5542, 10, -3 }, { 5542, 10, -3 }, { 5042, 10, -3 }, { 100421, 10, -4 }, { 7732, 10, -3 }, { 79594, 10, -4 }, { 86497, 10, -4 }, { 6852, 10, -3 }, { 6852, 10, -3 }, { 9852, 10, -3 }, { 5232, 10, -3 }, { 9162, 10, -3 }, { 95051, 10, -4 }, { 103521, 10, -4 }, { 10579, 10, -3 }, { 5352, 10, -3 }, { 3732, 10, -3 }, { 54795, 10, -4 }, { 50995, 10, -4 }, { 1056, 10, -3 }, { 676, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 16, 18, 19, 20, 21 }, aid2 { 3, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 235, 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 12 }, { 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 8 }, { 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 '00000371E0723C006000000000000000000000000000000000003000 00000000000000010000001E00100800000C14E19806320682C002808002204200300200002020 000888800E88880B362282911384700124D011199807D0F0B60E20000100000040004000020000 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-(methylamino)ethyl]benzene-1,2-diol;sulfuri c 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-(methylamino)ethyl]benzene-1,2-diol;sulfuri c 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-(methylamino)ethyl]benzene-1,2-diol;sulfuri c 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-(methylamino)ethyl]benzene-1,2-diol;sulfuri c acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;sulfu ric acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(methylamino)ethyl]pyrocatechol;sulfuric 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/C9H13NO3.2H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6; 2*1-5(2,3)4/h2-4,9-13H,5H2,1H3;2*(H2,1,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IUKGVPZVQRWXKC-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 "379.02430271" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H17NO11S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O.OS(=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 "CNCC(C1=CC(=C(C=C1)O)O)O.OS(=O)(=O)O.OS(=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 { 239, 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 "379.02430271" } }, count { heavy-atom 23, 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 3, tautomers -1 } } }