PC-Compounds ::= { { id { id cid 59929952 }, 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 }, element { y, o, o, o, n, 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 }, charge { { aid 7, value -1 }, { aid 12, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 12, 7, 27, 12, 36, 15, 37, 6, 9, 11, 7, 10, 19, 8, 9, 20, 21, 22, 23, 13, 14, 24, 25, 26, 15, 28, 16, 29, 17, 30, 31, 32, 18, 33, 18, 34, 35 }, order { complex, complex, 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, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 10, bottom 7, below 19, parity counterclockwise, 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 }, conformers { { x { { 55202, 10, -4 }, { 51569, 10, -4 }, { 67062, 10, -4 }, { 6887, 10, -3 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 32601, 10, -4 }, { 37601, 10, -4 }, { 2, 10, 0 }, { 57281, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 5936, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 43125, 10, -4 }, { 48665, 10, -4 }, { 41953, 10, -4 }, { 33249, 10, -4 }, { 26536, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 57735, 10, -4 }, { 51216, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 58497, 10, -4 }, { 53164, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 37601, 10, -4 }, { 68978, 10, -4 }, { 70159, 10, -4 } }, y { { 5125, 10, -4 }, { -6055, 10, -4 }, { 12828, 10, -4 }, { 27778, 10, -4 }, { 2035, 10, -4 }, { -3843, 10, -4 }, { 2035, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { -13843, 10, -4 }, { -1055, 10, -4 }, { 14907, 10, -4 }, { -18843, 10, -4 }, { -18843, 10, -4 }, { 24688, 10, -4 }, { -28843, 10, -4 }, { -28843, 10, -4 }, { -33843, 10, -4 }, { -6658, 10, -4 }, { 12835, 10, -4 }, { 17712, 10, -4 }, { 17712, 10, -4 }, { 12835, 10, -4 }, { 4841, 10, -4 }, { -2971, 10, -4 }, { -6952, 10, -4 }, { -5407, 10, -4 }, { 16196, 10, -4 }, { -15743, 10, -4 }, { -15743, 10, -4 }, { 30828, 10, -4 }, { 24904, 10, -4 }, { -31943, 10, -4 }, { -31943, 10, -4 }, { -40043, 10, -4 }, { 6931, 10, -4 }, { 33843, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 10, 10, 13, 14, 16, 17 }, aid2 { 10, 13, 14, 16, 17, 18, 18 } } } } } }, charge -2, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 201, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371E07230000000000002000000000000000001600000003000 00000000000000010000001E00000800000C2CE198063200830002008002204200008200002000 000888000804880B302280911184600866C00199880790C0A00E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-o l;yttrium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenyl-3-pyrrolidin-3-idol ;yttrium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenylpyrrolidin-3- id-3-ol;yttrium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenylpyrrolidin-3-id-3-ol ;yttrium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-o l;yttrium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-o l;yttrium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H14NO.C2H5O2.Y/c1-12-8-7-10(13)11(12)9-5-3-2-4 -6-9;3-1-2-4;/h2-6,11,13H,7-8H2,1H3;1,3-4H,2H2;/q2*-1;/t11-;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XHZZRNNAVDUXET-IDMXKUIJSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.042332" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H19NO3Y-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC[C-](C1C2=CC=CC=C2)O.C([CH-]O)O.[Y]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CC[C-]([C@@H]1C2=CC=CC=C2)O.C([CH-]O)O.[Y]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 639, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.042332" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }