PC-Compounds ::= { { id { id cid 44372404 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 10, 38, 14, 40, 17, 41, 19, 42, 6, 9, 25, 7, 11, 20, 8, 21, 22, 12, 23, 24, 10, 26, 27, 13, 28, 29, 30, 31, 14, 32, 33, 15, 16, 34, 35, 17, 36, 18, 37, 19, 19, 39 }, 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, double, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 28, 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 { { 3403, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 54641, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 45981, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 4269, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 2, 10, 0 }, { 48059, 10, -4 } }, y { { -5, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 131, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 81, 10, -2 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -38, 10, -2 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { 12, 10, -2 }, { -381, 10, -2 }, { 531, 10, -2 }, { -369, 10, -2 }, { -531, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 10, 13, 13, 15, 16, 17, 18 }, aid2 { 11, 1, 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 24, 10, 1 } }, { 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 8 }, { 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-[(5-hydroxy-1-methyl-pentyl)amino]ethyl]ben zene-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-(6-hydroxyhexan-2-ylamino)ethyl]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-(6-hydroxyhexan-2-ylamino)ethyl]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-(6-hydroxyhexan-2-ylamino)ethyl]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-(6-oxidanylhexan-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-[(5-hydroxy-1-methyl-pentyl)amino]ethyl]pyr ocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H23NO4/c1-10(4-2-3-7-16)15-9-14(19)11-5-6-12(1 7)13(18)8-11/h5-6,8,10,14-19H,2-4,7,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XPUGDWFTHMCAPD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", 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 "269.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CCCCO)NCC(C1=CC(=C(C=C1)O)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(CCCCO)NCC(C1=CC(=C(C=C1)O)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 { 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 "269.16270821" } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }