PC-Compounds ::= { { id { id cid 60789 }, 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, 46 }, element { o, 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, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 11, 40, 18, 44, 22, 45, 23, 46, 8, 9, 35, 7, 8, 24, 25, 10, 26, 27, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 16, 17, 14, 15, 18, 36, 19, 37, 20, 38, 21, 39, 22, 22, 41, 23, 42, 23, 43 }, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 9, bottom 13, below 34, 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, 46 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 4269, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 5672, 10, -3 }, { 85991, 10, -4 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 103312, 10, -4 } }, y { { -905, 10, -3 }, { -4405, 10, -3 }, { -5405, 10, -3 }, { 5095, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { 3095, 10, -3 }, { -1405, 10, -3 }, { 3595, 10, -3 }, { -2405, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { 4595, 10, -3 }, { 3095, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 5095, 10, -3 }, { 3595, 10, -3 }, { -4405, 10, -3 }, { 4595, 10, -3 }, { 21776, 10, -4 }, { 14873, 10, -4 }, { 15124, 10, -4 }, { 22027, 10, -4 }, { 124, 10, -4 }, { 7027, 10, -4 }, { -14876, 10, -4 }, { -7973, 10, -4 }, { 36776, 10, -4 }, { 29873, 10, -4 }, { -785, 10, -3 }, { 405, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { 4905, 10, -3 }, { 2475, 10, -3 }, { -285, 10, -3 }, { -4215, 10, -3 }, { 5715, 10, -3 }, { 3285, 10, -3 }, { -4095, 10, -3 }, { -5715, 10, -3 }, { 5715, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, aid2 { 1, 16, 17, 14, 15, 18, 19, 20, 21, 22, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07A38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C14E19806300682C002008002204200000200002020 000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]b enzene-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 "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]b enzene-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino] ethyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]b enzene-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-2-[4-(4-hydroxyphenyl)butylamino]-1-oxidanyl-ethyl ]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]p yrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18( 23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IIRWWTKISYTTBL-SFHVURJKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1CCCCNCC(C2=CC(=C(C=C2)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1CCCCNC[C@@H](C2=CC(=C(C=C2)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 93, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "317.16270821" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }