PC-Compounds ::= { { id { id cid 9948224 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 19, 19, 20 }, aid2 { 9, 35, 16, 37, 18, 38, 20, 21, 42, 21, 8, 10, 26, 9, 22, 23, 11, 24, 12, 13, 25, 14, 15, 27, 28, 29, 30, 31, 32, 16, 33, 17, 34, 18, 18, 36, 20, 39, 40, 41, 21 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 11, 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 }, conformers { { x { { 70749, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 9019, 10, -3 }, { 94175, 10, -4 }, { 79409, 10, -4 }, { 9136, 10, -3 }, { 827, 10, -2 }, { 10293, 10, -3 }, { 9673, 10, -3 }, { 9053, 10, -3 }, { 10229, 10, -3 }, { 110759, 10, -4 }, { 10849, 10, -3 }, { 6538, 10, -3 }, { 93439, 10, -4 }, { 70749, 10, -4 }, { 93439, 10, -4 }, { 5672, 10, -3 }, { 84779, 10, -4 }, { 2825, 10, -3 }, { 3672, 10, -3 }, { 3445, 10, -3 }, { 0, 10, 0 } }, y { { 481, 10, -2 }, { 131, 10, -2 }, { 31, 10, -2 }, { 5215, 10, -3 }, { 4215, 10, -3 }, { 2715, 10, -3 }, { 581, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 631, 10, -2 }, { 331, 10, -2 }, { 731, 10, -2 }, { 581, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 3715, 10, -3 }, { 4215, 10, -3 }, { 3715, 10, -3 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 493, 10, -2 }, { 662, 10, -2 }, { 612, 10, -2 }, { 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 }, { 31781, 10, -4 }, { 3405, 10, -3 }, { 42519, 10, -4 }, { 3905, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 14, 15, 16, 17 }, aid2 { 1, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 271, 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 5 }, { 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 00000000000000010000001E00100800000C3CE19806320E82C002008802A0D208020200002020 000888814E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 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 "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;2-ox opropanoic acid" }, { 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-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;2- oxopropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;2- oxopropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;2- oxopropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-oxidanylidenepropanoic acid;4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;pyruvic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H17NO3.C3H4O3/c1-7(2)12-6-11(15)8-3-4-9(13)10( 14)5-8;1-2(4)3(5)6/h3-5,7,11-15H,6H2,1-2H3;1H3,(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZCWMFPMIYFVSMD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.13688739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H21NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(=O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(=O)C(=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 { 127, 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 "299.13688739" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }