PC-Compounds ::= { { id { id cid 657301 }, 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, 42 }, element { s, o, o, o, o, o, o, o, n, c, c, c, 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, 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, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 5, 6, 7, 8, 12, 37, 19, 39, 20, 40, 41, 42, 10, 11, 22, 13, 14, 15, 12, 23, 24, 16, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 17, 18, 20, 35, 19, 36, 21, 21, 38 }, order { single, single, double, double, single, single, single, single, single, single, single, 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, double, single, single, double, single } }, stereo { tetrahedral { center 12, above 2, top 11, bottom 16, below 25, 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, 42 }, conformers { { x { { 827, 10, -2 }, { 866, 10, -3 }, { 0, 10, 0 }, { 34641, 10, -4 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 777, 10, -2 }, { 877, 10, -2 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 43301, 10, -4 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 20611, 10, -4 }, { 28101, 10, -4 }, { 32087, 10, -4 }, { 1732, 10, -3 }, { 46401, 10, -4 }, { 48671, 10, -4 }, { 40201, 10, -4 }, { 3501, 10, -3 }, { 26541, 10, -4 }, { 24272, 10, -4 }, { 34272, 10, -4 }, { 42741, 10, -4 }, { 4501, 10, -3 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 34641, 10, -4 }, { 9673, 10, -3 }, { 68671, 10, -4 } }, y { { 35115, 10, -4 }, { 412, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 40115, 10, -4 }, { 30115, 10, -4 }, { 43775, 10, -4 }, { 26455, 10, -4 }, { 512, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 6486, 10, -3 }, { 4754, 10, -3 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 543, 10, -2 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 424, 10, -2 }, { 55831, 10, -4 }, { 643, 10, -2 }, { 66569, 10, -4 }, { 6796, 10, -3 }, { 7023, 10, -3 }, { 6176, 10, -3 }, { 4444, 10, -3 }, { 4217, 10, -3 }, { 5064, 10, -3 }, { 243, 10, -2 }, { 243, 10, -2 }, { 474, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 37015, 10, -4 }, { 33215, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 16, 16, 17, 18, 19, 20 }, aid2 { 2, 17, 18, 20, 19, 21, 21 } } } } } }, 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 { 286, 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 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 '00000371E07238004000000000000000000000000000000000003000 00000000000000010000001E00100800000C9CE19806320682C002808002204200300200002020 000088800E08880A372282911384700025D015989807D0F0B60E00000108000000000000021000 000000000000000000'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 "5-[2-(tert-butylamino)-1-hydroxy-ethyl]benzene-1,3-diol;su lfuric 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 "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sul furic 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 "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-d iol;sulfuric 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 "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sul furic 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 "5-[2-(tert-butylamino)-1-oxidanyl-ethyl]benzene-1,3-diol;s ulfuric 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 "5-[2-(tert-butylamino)-1-hydroxy-ethyl]resorcinol;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/C12H19NO3.H2O4S/c1-12(2,3)13-7-11(16)8-4-9(14)6-1 0(15)5-8;1-5(2,3)4/h4-6,11,13-16H,7H2,1-3H3;(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 "MUPQZWGSBCWCAV-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 "323.10387318" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H21NO7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)NCC(C1=CC(=CC(=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 "CC(C)(C)NCC(C1=CC(=CC(=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 "323.10387318" } }, count { heavy-atom 21, 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 } } }