PC-Compounds ::= { { id { id cid 23702 }, 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 }, element { s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 5, 6, 7, 22, 10, 40, 19, 42, 21, 43, 47, 9, 12, 27, 10, 11, 23, 13, 24, 14, 25, 26, 15, 16, 28, 17, 18, 29, 30, 31, 32, 33, 34, 35, 36, 37, 19, 38, 20, 39, 21, 21, 41, 44, 45, 46 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 11, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 13, 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, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 8807, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 9673, 10, -3 }, { 8307, 10, -3 }, { 9307, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 25981, 10, -4 }, { 28059, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 4621, 10, -3 }, { 4001, 10, -3 }, { 3381, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 76309, 10, -4 }, { 7404, 10, -3 }, { 82509, 10, -4 }, { 102099, 10, -4 } }, y { { 40505, 10, -4 }, { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 45505, 10, -4 }, { 49165, 10, -4 }, { 31844, 10, -4 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 35505, 10, -4 }, { 512, 10, -2 }, { 4, 10, 0 }, { 3835, 10, -3 }, { 3835, 10, -3 }, { 612, 10, -2 }, { 569, 10, -2 }, { 42731, 10, -4 }, { 512, 10, -2 }, { 53469, 10, -4 }, { 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 }, { 40874, 10, -4 }, { 32405, 10, -4 }, { 30135, 10, -4 }, { 42405, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 13, 13, 17, 18, 19, 20 }, aid2 { 11, 2, 17, 18, 19, 20, 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 { 315, 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 7 }, { 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 5 }, { 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 5 }, { 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 00000000000000010000001E04100800000C3CE19806B20682C002828002204200700200002020 000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000 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-(isopropylamino)butyl]benzene-1,2-diol;meth anesulfonic 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-(propan-2-ylamino)butyl]benzene-1,2-diol;me thanesulfonic 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-(propan-2-ylamino)butyl]benzene-1,2-diol;me thanesulfonic 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-(propan-2-ylamino)butyl]benzene-1,2-diol;me thanesulfonic 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 "methanesulfonic acid;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol" }, { 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-(isopropylamino)butyl]pyrocatechol;mesylic 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/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11( 15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,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 "SOYAGMVKMXZVNZ-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 "335.14025869" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H25NO6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.42" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=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 "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=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 { 136, 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 "335.14025869" } }, count { heavy-atom 22, 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 2, tautomers -1 } } }