PC-Compounds ::= { { id { id cid 39859 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { s, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 38, 38, 39, 39 }, aid2 { 8, 9, 10, 11, 18, 70, 19, 71, 36, 78, 37, 79, 38, 80, 39, 81, 82, 83, 14, 16, 40, 15, 17, 41, 20, 21, 22, 23, 24, 25, 18, 42, 43, 19, 44, 45, 26, 46, 27, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 28, 30, 29, 31, 32, 66, 33, 67, 34, 68, 35, 69, 36, 38, 37, 39, 36, 72, 37, 73, 74, 75, 76, 77 }, 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, 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, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 2, top 16, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 19, above 3, top 17, bottom 27, below 47, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 11405, 10, -3 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 5369, 10, -4 }, { 8807, 10, -3 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 10905, 10, -3 }, { 11905, 10, -3 }, { 4001, 10, -3 }, { 122711, 10, -4 }, { 48671, 10, -4 }, { 131371, 10, -4 }, { 4001, 10, -3 }, { 122711, 10, -4 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 57331, 10, -4 }, { 43671, 10, -4 }, { 53671, 10, -4 }, { 140031, 10, -4 }, { 126371, 10, -4 }, { 136371, 10, -4 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 4001, 10, -3 }, { 122711, 10, -4 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 4001, 10, -3 }, { 122711, 10, -4 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 1403, 10, -3 }, { 9673, 10, -3 }, { 34641, 10, -4 }, { 117341, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 124831, 10, -4 }, { 128816, 10, -4 }, { 25981, 10, -4 }, { 11405, 10, -3 }, { 60431, 10, -4 }, { 627, 10, -2 }, { 54231, 10, -4 }, { 4904, 10, -3 }, { 40571, 10, -4 }, { 38301, 10, -4 }, { 48301, 10, -4 }, { 56771, 10, -4 }, { 5904, 10, -3 }, { 143131, 10, -4 }, { 1454, 10, -2 }, { 136931, 10, -4 }, { 13174, 10, -3 }, { 123271, 10, -4 }, { 121002, 10, -4 }, { 131002, 10, -4 }, { 139471, 10, -4 }, { 14174, 10, -3 }, { 1732, 10, -3 }, { 100021, 10, -4 }, { 4538, 10, -3 }, { 12808, 10, -3 }, { 2269, 10, -3 }, { 10539, 10, -3 }, { 4538, 10, -3 }, { 12808, 10, -3 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 92745, 10, -4 }, { 100715, 10, -4 }, { 3672, 10, -3 }, { 11942, 10, -3 }, { 0, 10, 0 }, { 827, 10, -2 }, { 12808, 10, -3 }, { 100021, 10, -4 } }, y { { 866, 10, -3 }, { 6676, 10, -3 }, { 8542, 10, -3 }, { 2176, 10, -3 }, { 4042, 10, -3 }, { 3676, 10, -3 }, { 5542, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 7676, 10, -3 }, { 9542, 10, -3 }, { 8176, 10, -3 }, { 100421, 10, -4 }, { 6676, 10, -3 }, { 8542, 10, -3 }, { 6176, 10, -3 }, { 8042, 10, -3 }, { 8676, 10, -3 }, { 9042, 10, -3 }, { 731, 10, -2 }, { 105421, 10, -4 }, { 109081, 10, -4 }, { 9176, 10, -3 }, { 5176, 10, -3 }, { 7042, 10, -3 }, { 4676, 10, -3 }, { 6542, 10, -3 }, { 4676, 10, -3 }, { 6542, 10, -3 }, { 3676, 10, -3 }, { 5542, 10, -3 }, { 3676, 10, -3 }, { 5542, 10, -3 }, { 3176, 10, -3 }, { 5042, 10, -3 }, { 3176, 10, -3 }, { 5042, 10, -3 }, { 7986, 10, -3 }, { 9852, 10, -3 }, { 60934, 10, -4 }, { 67837, 10, -4 }, { 79594, 10, -4 }, { 86497, 10, -4 }, { 5866, 10, -3 }, { 8662, 10, -3 }, { 81391, 10, -4 }, { 8986, 10, -3 }, { 9213, 10, -3 }, { 9352, 10, -3 }, { 9579, 10, -3 }, { 8732, 10, -3 }, { 7, 10, 0 }, { 67731, 10, -4 }, { 762, 10, -2 }, { 100051, 10, -4 }, { 108521, 10, -4 }, { 11079, 10, -3 }, { 112181, 10, -4 }, { 11445, 10, -3 }, { 105981, 10, -4 }, { 8866, 10, -3 }, { 86391, 10, -4 }, { 9486, 10, -3 }, { 4986, 10, -3 }, { 6852, 10, -3 }, { 4986, 10, -3 }, { 6852, 10, -3 }, { 7296, 10, -3 }, { 9162, 10, -3 }, { 3366, 10, -3 }, { 5232, 10, -3 }, { 27011, 10, -4 }, { 27011, 10, -4 }, { 45671, 10, -4 }, { 45671, 10, -4 }, { 1866, 10, -3 }, { 3732, 10, -3 }, { 3366, 10, -3 }, { 5232, 10, -3 }, { 1056, 10, -3 }, { 676, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 19, 26, 26, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, aid2 { 2, 3, 28, 30, 29, 31, 32, 33, 34, 35, 36, 37, 36, 37 } } } } } }, 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 { 309, 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 12 }, { 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 10 }, { 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 10 }, { 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 '00000371F07B3C004000000000000000000000000000000000003060 00000000000000014000001E00100800000C9CE19806320682C002808002204200300200002020 000888800E08880A372282911384700025D01198980790E0E40E20000200000800004000040000 100000000000000000'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-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)p henol;sulfuric 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-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)ph enol;sulfuric 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-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxyme thyl)phenol;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 "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)ph enol;sulfuric 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-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl) phenol;sulfuric 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-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol; 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/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11( 16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(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 "BNPSSFBOAGDEEL-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 "576.27166678" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H44N2O10S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.7" }, { 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(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1 )O)CO)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(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1 )O)CO)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 { 228, 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 "576.27166678" } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }