PC-Compounds ::= { { id { id cid 69278950 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, o, o, o, n, 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, 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, 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, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 39 }, aid2 { 11, 62, 23, 73, 26, 76, 29, 78, 36, 79, 37, 80, 38, 81, 10, 13, 44, 16, 21, 60, 11, 12, 40, 14, 41, 15, 42, 43, 17, 18, 45, 20, 22, 46, 47, 48, 19, 24, 49, 50, 51, 52, 53, 54, 55, 25, 56, 57, 26, 61, 23, 58, 59, 27, 63, 28, 64, 65, 66, 67, 30, 31, 29, 29, 68, 32, 33, 34, 69, 35, 70, 37, 71, 36, 72, 38, 74, 38, 75, 39, 39, 77 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 12, below 40, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 41, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 19, bottom 24, below 49, parity any, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 28, below 64, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 1403, 10, -3 }, { 827, 10, -2 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 108681, 10, -4 }, { 7404, 10, -3 }, { 143322, 10, -4 }, { 3135, 10, -3 }, { 100021, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 108681, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 108681, 10, -4 }, { 1403, 10, -3 }, { 100021, 10, -4 }, { 3135, 10, -3 }, { 9136, 10, -3 }, { 117341, 10, -4 }, { 117341, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 9136, 10, -3 }, { 2269, 10, -3 }, { 117341, 10, -4 }, { 126002, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 126002, 10, -4 }, { 134662, 10, -4 }, { 100021, 10, -4 }, { 827, 10, -2 }, { 134662, 10, -4 }, { 9136, 10, -3 }, { 3672, 10, -3 }, { 1732, 10, -3 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 108681, 10, -4 }, { 4621, 10, -3 }, { 4001, 10, -3 }, { 3381, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 10656, 10, -3 }, { 102575, 10, -4 }, { 102141, 10, -4 }, { 106127, 10, -4 }, { 94651, 10, -4 }, { 866, 10, -3 }, { 1403, 10, -3 }, { 3672, 10, -3 }, { 9136, 10, -3 }, { 114241, 10, -4 }, { 122711, 10, -4 }, { 120441, 10, -4 }, { 3672, 10, -3 }, { 111972, 10, -4 }, { 126002, 10, -4 }, { 77331, 10, -4 }, { 10539, 10, -3 }, { 827, 10, -2 }, { 126002, 10, -4 }, { 140031, 10, -4 }, { 0, 10, 0 }, { 9136, 10, -3 }, { 28059, 10, -4 }, { 108681, 10, -4 }, { 7404, 10, -3 }, { 143322, 10, -4 } }, y { { 5465, 10, -3 }, { 412, 10, -2 }, { 1965, 10, -3 }, { 965, 10, -3 }, { 62, 10, -2 }, { 62, 10, -2 }, { 862, 10, -2 }, { 6465, 10, -3 }, { 512, 10, -2 }, { 5465, 10, -3 }, { 4965, 10, -3 }, { 4965, 10, -3 }, { 6965, 10, -3 }, { 3965, 10, -3 }, { 5465, 10, -3 }, { 562, 10, -2 }, { 7965, 10, -3 }, { 6465, 10, -3 }, { 662, 10, -2 }, { 3465, 10, -3 }, { 412, 10, -2 }, { 3465, 10, -3 }, { 362, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 2465, 10, -3 }, { 2465, 10, -3 }, { 262, 10, -2 }, { 1965, 10, -3 }, { 812, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 812, 10, -2 }, { 62, 10, -2 }, { 5775, 10, -3 }, { 4655, 10, -3 }, { 449, 10, -2 }, { 449, 10, -2 }, { 6775, 10, -3 }, { 7275, 10, -3 }, { 49281, 10, -4 }, { 5775, 10, -3 }, { 60019, 10, -4 }, { 5, 10, 0 }, { 7965, 10, -3 }, { 8585, 10, -3 }, { 7965, 10, -3 }, { 59281, 10, -4 }, { 6155, 10, -3 }, { 70019, 10, -4 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 543, 10, -2 }, { 3775, 10, -3 }, { 6085, 10, -3 }, { 3775, 10, -3 }, { 424, 10, -2 }, { 45831, 10, -4 }, { 481, 10, -2 }, { 56569, 10, -4 }, { 2155, 10, -3 }, { 843, 10, -2 }, { 6, 10, 0 }, { 243, 10, -2 }, { 243, 10, -2 }, { 474, 10, -2 }, { 924, 10, -2 }, { 681, 10, -2 }, { 2275, 10, -3 }, { 0, 10, 0 }, { 655, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 924, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 14, 16, 20, 22, 23, 25, 25, 26, 27, 28, 28, 30, 31, 32, 33, 34, 35, 36, 37 }, aid2 { 12, 1, 20, 22, 24, 26, 27, 2, 30, 31, 29, 29, 32, 33, 34, 35, 37, 36, 38, 38, 39, 39 } } } } } }, 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 { 533, 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 9 }, { 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 9 }, { 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 11 }, { 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 '00000371F07B38000000000000000000000000000000000000003060 C0000000000000015000001E00100800000C3CE19806320682C002008002204200000200002020 000888800E88880B372282911384700125D015999807D0F0B70E20000108000040004000021000 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 "5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino] ethyl]benzene-1,3-diol;4-[1-hydroxy-2-(isopropylamino)butyl]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-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl] benzene-1,3-diol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-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-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl] benzene-1,3-diol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl] benzene-1,3-diol;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-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 "5-[2-[1-(4-hydroxyphenyl)propan-2-ylamino]-1-oxidanyl-ethy l]benzene-1,3-diol;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]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-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methyl-ethyl]amino] ethyl]resorcinol;4-[1-hydroxy-2-(isopropylamino)butyl]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/C17H21NO4.C13H21NO3/c1-11(6-12-2-4-14(19)5-3-12)1 8-10-17(22)13-7-15(20)9-16(21)8-13;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9 /h2-5,7-9,11,17-22H,6,10H2,1H3;5-8,10,13-17H,4H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PJCGNULKZPPDSQ-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 "542.29920168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H42N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "542.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CC(CC1=CC=C(C=C1)O)NCC(C2 =CC(=CC(=C2)O)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 "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CC(CC1=CC=C(C=C1)O)NCC(C2 =CC(=CC(=C2)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 "2021.05.07" }, value fval { 166, 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 "542.29920168" } }, count { heavy-atom 39, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }