PC-Compounds ::= { { id { id cid 70006126 }, 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, 43, 44 }, element { o, o, o, o, o, n, c, c, c, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22 }, aid2 { 10, 38, 18, 41, 20, 42, 21, 43, 23, 44, 7, 9, 29, 8, 11, 24, 12, 25, 26, 10, 27, 28, 13, 30, 31, 32, 33, 14, 15, 16, 17, 18, 34, 19, 35, 20, 36, 22, 37, 21, 21, 39, 23, 23, 40 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 30, parity clockwise, 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, 43, 44 }, conformers { { x { { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 54641, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 5672, 10, -3 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 94651, 10, -4 }, { 48059, 10, -4 } }, y { { -155, 10, -3 }, { 2345, 10, -3 }, { -3655, 10, -3 }, { 4345, 10, -3 }, { -4655, 10, -3 }, { 845, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { 2845, 10, -3 }, { -1655, 10, -3 }, { 2345, 10, -3 }, { 3845, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { 2845, 10, -3 }, { 4345, 10, -3 }, { -3155, 10, -3 }, { 3845, 10, -3 }, { -3155, 10, -3 }, { -3655, 10, -3 }, { 1655, 10, -3 }, { 29276, 10, -4 }, { 22373, 10, -4 }, { -7376, 10, -4 }, { -473, 10, -4 }, { 1155, 10, -3 }, { -35, 10, -3 }, { 3081, 10, -4 }, { 535, 10, -3 }, { 13819, 10, -4 }, { 1725, 10, -3 }, { 4155, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 465, 10, -3 }, { 4965, 10, -3 }, { -3465, 10, -3 }, { 2655, 10, -3 }, { -3345, 10, -3 }, { 4965, 10, -3 }, { -4965, 10, -3 } }, style { annotation { wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22 }, aid2 { 11, 1, 14, 15, 16, 17, 18, 19, 20, 22, 21, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 356, 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 6 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020 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-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino] propyl]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-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]p ropyl]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-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl] amino]propyl]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-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]p ropyl]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-[2-[[(2R)-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]a mino]propyl]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-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino] propyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H21NO5/c1-10(6-11-2-4-13(19)15(21)7-11)18-9-17 (23)12-3-5-14(20)16(22)8-12/h2-5,7-8,10,17-23H,6,9H2,1H3/t10?,17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZWDZAHHKIBFJEG-LKDXBUKQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 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 "319.14197277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H21NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "319.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1=CC(=C(C=C1)O)O)NCC(C2=CC(=C(C=C2)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(CC1=CC(=C(C=C1)O)O)NC[C@@H](C2=CC(=C(C=C2)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 { 113, 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 "319.14197277" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }