PC-Compounds ::= { { id { id cid 81462 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14 }, aid2 { 8, 29, 9, 30, 10, 31, 13, 32, 14, 33, 7, 11, 12, 8, 9, 10, 15, 16, 17, 18, 19, 20, 13, 21, 22, 14, 23, 24, 25, 26, 27, 28 }, order { 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 } }, 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 }, conformers { { x { { 2769, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3769, 10, -3 }, { 3403, 10, -3 }, { 4769, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 43516, 10, -4 }, { 36613, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 52439, 10, -4 }, { 52439, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 2459, 10, -3 }, { 2, 10, 0 }, { 4579, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 } }, y { { 3455, 10, -4 }, { -5205, 10, -4 }, { -22526, 10, -4 }, { -5205, 10, -4 }, { 24795, 10, -4 }, { -205, 10, -4 }, { -5205, 10, -4 }, { 3455, 10, -4 }, { -10205, 10, -4 }, { -13865, 10, -4 }, { -5205, 10, -4 }, { 9795, 10, -4 }, { -205, 10, -4 }, { 14795, 10, -4 }, { 5576, 10, -4 }, { 9561, 10, -4 }, { -14954, 10, -4 }, { -14954, 10, -4 }, { -17851, 10, -4 }, { -988, 10, -3 }, { -9955, 10, -4 }, { -9955, 10, -4 }, { 15621, 10, -4 }, { 8718, 10, -4 }, { 4544, 10, -4 }, { 4544, 10, -4 }, { 8969, 10, -4 }, { 15872, 10, -4 }, { 8825, 10, -4 }, { -8305, 10, -4 }, { -27895, 10, -4 }, { -2105, 10, -4 }, { 27895, 10, -4 } } } } } }, 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 { 125, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371E07238000000000000000000000000000000000000000000 00000000000000000000001E00000800000C88E180060000030002000000000000000000000000 000000000800000210000000000040000100009000000000000000000000000000000000000000 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 "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3- diol" }, { 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 "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3- diol" }, { 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 "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3- diol" }, { 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 "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3- diol" }, { 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 "2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3- 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 "2-[bis(2-hydroxyethyl)amino]-2-methylol-propane-1,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14 H,1-7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OWMVSZAMULFTJU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "209.12632271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H19NO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "209.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CO)N(CCO)C(CO)(CO)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CO)N(CCO)C(CO)(CO)CO" }, { 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 { 104, 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 "209.12632271" } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }