PC-Compounds ::= { { id { id cid 70005396 }, 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, 45 }, element { o, o, o, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 37, 17, 44, 18, 45, 5, 6, 29, 7, 10, 23, 8, 24, 25, 11, 26, 27, 9, 28, 12, 13, 30, 31, 32, 15, 16, 14, 33, 17, 34, 18, 19, 20, 35, 21, 36, 18, 38, 39, 40, 22, 41, 22, 42, 43 }, order { 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 9, below 28, 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, 45 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 54641, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 4269, 10, -3 }, { 45981, 10, -4 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 } }, y { { 155, 10, -3 }, { -3345, 10, -3 }, { -4345, 10, -3 }, { 1155, 10, -3 }, { 1655, 10, -3 }, { 155, 10, -3 }, { 2655, 10, -3 }, { -345, 10, -3 }, { -1345, 10, -3 }, { 1155, 10, -3 }, { 3155, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -2845, 10, -3 }, { 4155, 10, -3 }, { 2655, 10, -3 }, { -2845, 10, -3 }, { -3345, 10, -3 }, { -3345, 10, -3 }, { 4655, 10, -3 }, { 3155, 10, -3 }, { 4155, 10, -3 }, { 1965, 10, -3 }, { -4276, 10, -4 }, { 2627, 10, -4 }, { 32376, 10, -4 }, { 25473, 10, -4 }, { 275, 10, -3 }, { 1465, 10, -3 }, { 6181, 10, -4 }, { 845, 10, -3 }, { 16919, 10, -4 }, { -1535, 10, -3 }, { -1535, 10, -3 }, { 4465, 10, -3 }, { 2035, 10, -3 }, { 775, 10, -3 }, { -38819, 10, -4 }, { -3655, 10, -3 }, { -28081, 10, -4 }, { 5275, 10, -3 }, { 2845, 10, -3 }, { 4465, 10, -3 }, { -3035, 10, -3 }, { -4655, 10, -3 } }, style { annotation { wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 8, 9, 9, 11, 11, 12, 13, 14, 15, 16, 17, 20, 21 }, aid2 { 10, 1, 12, 13, 15, 16, 14, 17, 18, 20, 21, 18, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 32, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07A30000000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0F60E20000300000840004000060000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(1R)-1-hydroxy-2-[(1-methyl-2-phenyl-ethyl)amino]ethyl] -3-methyl-benzene-1,2-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(1R)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl]-3-met hylbenzene-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(1R)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl ]-3-methylbenzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(1R)-1-hydroxy-2-(1-phenylpropan-2-ylamino)ethyl]-3-met hylbenzene-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-methyl-5-[(1R)-1-oxidanyl-2-(1-phenylpropan-2-ylamino)et hyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(1R)-1-hydroxy-2-[(1-methyl-2-phenyl-ethyl)amino]ethyl] -3-methyl-pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23NO3/c1-12-8-15(10-16(20)18(12)22)17(21)11-1 9-13(2)9-14-6-4-3-5-7-14/h3-8,10,13,17,19-22H,9,11H2,1-2H3/t13?,17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "STJFNPGLLDVTOD-RUINGEJQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "301.16779360" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1O)O)C(CNC(C)CC2=CC=CC=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1O)O)[C@H](CNC(C)CC2=CC=CC=C2)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 727, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.16779360" } }, count { heavy-atom 22, 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 } } }