PC-Compounds ::= { { id { id cid 69762266 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 27, 13, 36, 15, 37, 16, 38, 18, 39, 19, 40, 10, 17, 25, 9, 10, 20, 11, 12, 21, 22, 13, 23, 14, 24, 15, 15, 26, 18, 19, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 20, 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, 38, 39, 40 }, conformers { { x { { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 25981, 10, -4 }, { 3672, 10, -3 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 0, 10, 0 } }, y { { 9095, 10, -3 }, { 5595, 10, -3 }, { 4595, 10, -3 }, { 31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 100949, 10, -4 }, { 8595, 10, -3 }, { 7595, 10, -3 }, { 9095, 10, -3 }, { 7095, 10, -3 }, { 7095, 10, -3 }, { 6095, 10, -3 }, { 6095, 10, -3 }, { 5595, 10, -3 }, { 131, 10, -2 }, { 105949, 10, -4 }, { 181, 10, -2 }, { 181, 10, -2 }, { 9215, 10, -3 }, { 85123, 10, -4 }, { 92026, 10, -4 }, { 7405, 10, -3 }, { 7405, 10, -3 }, { 104049, 10, -4 }, { 5785, 10, -3 }, { 9715, 10, -3 }, { 1, 10, 0 }, { 10058, 10, -3 }, { 109049, 10, -4 }, { 111319, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 5905, 10, -3 }, { 4285, 10, -3 }, { 0, 10, 0 }, { 162, 10, -2 }, { 162, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 11, 12, 13, 14 }, aid2 { 1, 11, 12, 13, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 179, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07238000000000000000000000000000000000000003000 00000000000000010000001E00100800000C14E19806320682C002008002204200000200002020 000888800E88880B362282911384700125D011199807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "glycerol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1, 2-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;pr opane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2- diol;propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;pr opane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol; propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "glycerol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]pyrocatech ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H13NO3.C3H8O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6; 4-1-3(6)2-5/h2-4,9-13H,5H2,1H3;3-6H,1-2H2/t9-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LVZCYYLUEQBYON-FVGYRXGTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNCC(C1=CC(=C(C=C1)O)O)O.C(C(CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC[C@@H](C1=CC(=C(C=C1)O)O)O.C(C(CO)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "275.13688739" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }