PC-Compounds ::= { { id { id cid 317587 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 46, 21, 50, 23, 51, 24, 52, 31, 58, 31, 8, 10, 37, 9, 12, 32, 13, 33, 34, 11, 35, 36, 14, 38, 39, 40, 41, 15, 16, 17, 18, 19, 42, 20, 43, 21, 44, 22, 45, 23, 47, 23, 48, 24, 24, 49, 26, 27, 31, 28, 53, 29, 54, 30, 55, 30, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 38, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 62089, 10, -4 }, { 53429, 10, -4 }, { 122711, 10, -4 }, { 70749, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 11405, 10, -3 }, { 70749, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 827, 10, -2 }, { 85949, 10, -4 }, { 81964, 10, -4 }, { 8153, 10, -3 }, { 85515, 10, -4 }, { 7404, 10, -3 }, { 70749, 10, -4 }, { 9363, 10, -3 }, { 102099, 10, -4 }, { 9983, 10, -3 }, { 9136, 10, -3 }, { 10539, 10, -3 }, { 5672, 10, -3 }, { 84779, 10, -4 }, { 62089, 10, -4 }, { 10539, 10, -3 }, { 11942, 10, -3 }, { 84779, 10, -4 }, { 48059, 10, -4 }, { 122711, 10, -4 }, { 76118, 10, -4 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 2269, 10, -3 } }, y { { 481, 10, -2 }, { 131, 10, -2 }, { 931, 10, -2 }, { 31, 10, -2 }, { 6715, 10, -3 }, { 6715, 10, -3 }, { 581, 10, -2 }, { 631, 10, -2 }, { 731, 10, -2 }, { 481, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 781, 10, -2 }, { 331, 10, -2 }, { 881, 10, -2 }, { 731, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 931, 10, -2 }, { 781, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 881, 10, -2 }, { 131, 10, -2 }, { 5215, 10, -3 }, { 4715, 10, -3 }, { 4715, 10, -3 }, { 3715, 10, -3 }, { 3715, 10, -3 }, { 3215, 10, -3 }, { 6215, 10, -3 }, { 662, 10, -2 }, { 78926, 10, -4 }, { 72023, 10, -4 }, { 42274, 10, -4 }, { 49177, 10, -4 }, { 612, 10, -2 }, { 493, 10, -2 }, { 52731, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 912, 10, -2 }, { 669, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 543, 10, -2 }, { 993, 10, -2 }, { 75, 10, -1 }, { 15, 10, -1 }, { 162, 10, -2 }, { 993, 10, -2 }, { 0, 10, 0 }, { 5025, 10, -3 }, { 5025, 10, -3 }, { 3405, 10, -3 }, { 3405, 10, -3 }, { 2595, 10, -3 }, { 7335, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 12, 1, 15, 16, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 423, 10, 0 } }, { 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 7 }, { 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 6 }, { 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 7 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 C0000000000000015000001E00100800000C3CE19806320E82C00200880220D208000200002420 000888810E88C80B363282951384710124D011999987D8F8B68E20000100000040004000020000 008000000000000000'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 "benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]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 "benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-di ol" }, { 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 "benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-di ol" }, { 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 "benzoic acid;4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,2-di ol" }, { 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 "benzoic acid;4-[2-[1-(4-hydroxyphenyl)propan-2-ylamino]-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 "2021.05.07" }, value sval "benzoic acid;4-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]pyrocate chol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H21NO4.C7H6O2/c1-11(8-12-2-5-14(19)6-3-12)18-1 0-17(22)13-4-7-15(20)16(21)9-13;8-7(9)6-4-2-1-3-5-6/h2-7,9,11,17-22H,8,10H2,1H 3;1-5H,(H,8,9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WJXXXRPUINHURH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.18383758" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C( =O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=C(C=C2)O)O)O.C1=CC=C(C=C1)C( =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 "2021.05.07" }, value fval { 13, 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 "425.18383758" } }, count { heavy-atom 31, 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 2, tautomers -1 } } }