PC-Compounds ::= { { id { id cid 69119265 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 7, 35, 12, 37, 16, 38, 18, 39, 6, 9, 23, 7, 8, 19, 10, 20, 11, 21, 22, 12, 13, 24, 14, 15, 25, 26, 27, 28, 29, 30, 31, 32, 16, 33, 17, 34, 18, 18, 36 }, order { single, single, single, single, 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, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 12, bottom 13, 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 }, conformers { { x { { 3403, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { 595, 10, -3 }, { 3595, 10, -3 }, { -2905, 10, -3 }, { -3905, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -2905, 10, -3 }, { 905, 10, -3 }, { 715, 10, -3 }, { -3799, 10, -4 }, { -3799, 10, -4 }, { 1905, 10, -3 }, { 2405, 10, -3 }, { 581, 10, -4 }, { 905, 10, -3 }, { 11319, 10, -4 }, { 36776, 10, -4 }, { 29873, 10, -4 }, { 10581, 10, -4 }, { 1285, 10, -3 }, { 21319, 10, -4 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 1215, 10, -3 }, { -2715, 10, -3 }, { 4215, 10, -3 }, { -2595, 10, -3 }, { -4215, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 10, 10, 14, 15, 16, 17 }, aid2 { 8, 1, 13, 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 { 239, 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 5 }, { 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 6 }, { 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 00000000000000010000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000 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-[(2-hydroxy-1-methyl-ethyl)amino]butyl]benz ene-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-[1-hydroxy-2-(1-hydroxypropan-2-ylamino)butyl]benzene-1, 2-diol" }, { 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-(1-hydroxypropan-2-ylamino)butyl]benzene-1, 2-diol" }, { 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-(1-hydroxypropan-2-ylamino)butyl]benzene-1, 2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[1-oxidanyl-2-(1-oxidanylpropan-2-ylamino)butyl]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-[(2-hydroxy-1-methyl-ethyl)amino]butyl]pyro catechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H21NO4/c1-3-10(14-8(2)7-15)13(18)9-4-5-11(16)1 2(17)6-9/h4-6,8,10,13-18H,3,7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YMTXWHRWRKKGJJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 6, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.14705815" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H21NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)CO" }, { 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 { 93, 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 "255.14705815" } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }