PC-Compounds ::= { { id { id cid 5359318 }, 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 }, element { s, 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, 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, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 4, 5, 6, 7, 12, 46, 13, 47, 60, 61, 10, 22, 40, 11, 23, 41, 12, 16, 30, 13, 17, 31, 14, 32, 15, 33, 18, 20, 19, 21, 34, 35, 36, 37, 38, 39, 24, 42, 25, 43, 26, 44, 27, 45, 48, 49, 50, 51, 52, 53, 28, 54, 29, 55, 28, 56, 29, 57, 58, 59 }, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 16, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 13, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 15, below 33, parity clockwise, 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 }, conformers { { x { { 75079, 10, -4 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 8374, 10, -3 }, { 66419, 10, -4 }, { 70079, 10, -4 }, { 80079, 10, -4 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 1732, 10, -3 }, { 84779, 10, -4 }, { 1403, 10, -3 }, { 6538, 10, -3 }, { 2825, 10, -3 }, { 3672, 10, -3 }, { 3445, 10, -3 }, { 8497, 10, -3 }, { 93439, 10, -4 }, { 9117, 10, -3 }, { 1732, 10, -3 }, { 7404, 10, -3 }, { 28059, 10, -4 }, { 84779, 10, -4 }, { 0, 10, 0 }, { 5672, 10, -3 }, { 5369, 10, -4 }, { 62089, 10, -4 }, { 3445, 10, -3 }, { 3672, 10, -3 }, { 2825, 10, -3 }, { 9117, 10, -3 }, { 93439, 10, -4 }, { 8497, 10, -3 }, { 28059, 10, -4 }, { 84779, 10, -4 }, { 0, 10, 0 }, { 5672, 10, -3 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 89109, 10, -4 }, { 6105, 10, -3 } }, y { { 866, 10, -3 }, { 5986, 10, -3 }, { 7852, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 6986, 10, -3 }, { 8852, 10, -3 }, { 5986, 10, -3 }, { 7852, 10, -3 }, { 5486, 10, -3 }, { 7352, 10, -3 }, { 4486, 10, -3 }, { 6352, 10, -3 }, { 5486, 10, -3 }, { 7352, 10, -3 }, { 3986, 10, -3 }, { 5852, 10, -3 }, { 3986, 10, -3 }, { 5852, 10, -3 }, { 7486, 10, -3 }, { 9352, 10, -3 }, { 2986, 10, -3 }, { 4852, 10, -3 }, { 2986, 10, -3 }, { 4852, 10, -3 }, { 2486, 10, -3 }, { 4352, 10, -3 }, { 6296, 10, -3 }, { 8162, 10, -3 }, { 6106, 10, -3 }, { 7042, 10, -3 }, { 49491, 10, -4 }, { 5176, 10, -3 }, { 6023, 10, -3 }, { 68151, 10, -4 }, { 7042, 10, -3 }, { 7889, 10, -3 }, { 7296, 10, -3 }, { 9162, 10, -3 }, { 4296, 10, -3 }, { 6162, 10, -3 }, { 4296, 10, -3 }, { 6162, 10, -3 }, { 6606, 10, -3 }, { 8472, 10, -3 }, { 69491, 10, -4 }, { 7796, 10, -3 }, { 8023, 10, -3 }, { 88151, 10, -4 }, { 9662, 10, -3 }, { 9889, 10, -3 }, { 2676, 10, -3 }, { 4542, 10, -3 }, { 2676, 10, -3 }, { 4542, 10, -3 }, { 1866, 10, -3 }, { 3732, 10, -3 }, { 1056, 10, -3 }, { 676, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 13, 14, 14, 15, 15, 18, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 8, 9, 2, 3, 18, 20, 19, 21, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, 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 { 202, 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 6 }, { 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 '00000371F07B38004000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320082C002808002204200300200002000 000888800808880A362280911184700024D00118980790C0A00E00000000000000000000000000 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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;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 "(1R,2S)-2-(methylamino)-1-phenyl-1-propanol;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 "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol; 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 "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol;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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;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 "(1R,2S)-2-(methylamino)-1-phenyl-propan-1-ol;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/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1 -5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CAVQBDOACNULDN-KHFUBBAMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.19810792" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H32N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.5" }, { 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(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.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 "C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.C[C@@H]([C@@H](C1=CC=CC=C1 )O)NC.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 { 148, 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 "428.19810792" } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }