PC-Compounds ::= { { id { id cid 70591300 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 37, 38, 38, 40, 40, 40, 41, 41 }, aid2 { 15, 17, 16, 18, 26, 29, 18, 27, 37, 30, 73, 30, 37, 39, 79, 39, 12, 13, 42, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 50, 51, 52, 53, 19, 20, 24, 21, 54, 22, 55, 23, 56, 23, 57, 30, 28, 31, 26, 27, 58, 59, 60, 61, 62, 63, 64, 65, 66, 32, 33, 67, 68, 35, 69, 36, 70, 35, 36, 39, 71, 72, 38, 40, 41, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 57331, 10, -4 }, { 2269, 10, -3 }, { 131371, 10, -4 }, { 3135, 10, -3 }, { 11405, 10, -3 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 9673, 10, -3 }, { 140031, 10, -4 }, { 122711, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 122711, 10, -4 }, { 122711, 10, -4 }, { 11405, 10, -3 }, { 1403, 10, -3 }, { 131371, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 140031, 10, -4 }, { 122711, 10, -4 }, { 131371, 10, -4 }, { 140031, 10, -4 }, { 122711, 10, -4 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 131371, 10, -4 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 43301, 10, -4 }, { 7136, 10, -3 }, { 43301, 10, -4 }, { 7136, 10, -3 }, { 124831, 10, -4 }, { 128816, 10, -4 }, { 12059, 10, -3 }, { 116605, 10, -4 }, { 11193, 10, -3 }, { 107945, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 5369, 10, -4 }, { 0, 10, 0 }, { 1454, 10, -2 }, { 117341, 10, -4 }, { 1454, 10, -2 }, { 117341, 10, -4 }, { 65991, 10, -4 }, { 9363, 10, -3 }, { 9136, 10, -3 }, { 9983, 10, -3 }, { 11405, 10, -3 }, { 11942, 10, -3 }, { 140031, 10, -4 } }, y { { 812, 10, -2 }, { 312, 10, -2 }, { 687, 10, -2 }, { 162, 10, -2 }, { 387, 10, -2 }, { 1262, 10, -2 }, { 1262, 10, -2 }, { 387, 10, -2 }, { 1137, 10, -2 }, { 1137, 10, -2 }, { 612, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 462, 10, -2 }, { 762, 10, -2 }, { 362, 10, -2 }, { 912, 10, -2 }, { 212, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 162, 10, -2 }, { 537, 10, -2 }, { 637, 10, -2 }, { 487, 10, -2 }, { 62, 10, -2 }, { 787, 10, -2 }, { 1212, 10, -2 }, { 212, 10, -2 }, { 837, 10, -2 }, { 837, 10, -2 }, { 987, 10, -2 }, { 937, 10, -2 }, { 937, 10, -2 }, { 337, 10, -2 }, { 237, 10, -2 }, { 1087, 10, -2 }, { 187, 10, -2 }, { 187, 10, -2 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 60374, 10, -4 }, { 67277, 10, -4 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 931, 10, -2 }, { 931, 10, -2 }, { 1093, 10, -2 }, { 1093, 10, -2 }, { 47874, 10, -4 }, { 54777, 10, -4 }, { 69526, 10, -4 }, { 62623, 10, -4 }, { 54526, 10, -4 }, { 47623, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 274, 10, -2 }, { 181, 10, -2 }, { 806, 10, -2 }, { 806, 10, -2 }, { 968, 10, -2 }, { 968, 10, -2 }, { 1324, 10, -2 }, { 24069, 10, -4 }, { 156, 10, -2 }, { 13331, 10, -4 }, { 125, 10, -2 }, { 218, 10, -2 }, { 1199, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 19, 20, 21, 22, 29, 29, 32, 33, 34, 34 }, aid2 { 19, 20, 21, 22, 23, 23, 32, 33, 35, 36, 35, 36 } } } } } }, 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 { 698, 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 10 }, { 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 2 }, { 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 19 }, { 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 '00000371F0783C000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002420 000888010608C80C263284351A827920A5C01108B98788EC2CCE20000000000000004000000000 000000000000000000'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 "4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid" }, { 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 "4-[6-(2-methyl-1-oxoprop-2-enoxy)hexoxy]benzoic acid;4-[3-(2-methyl-1-oxoprop-2-enoxy)propoxy]benzoic acid" }, { 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 "4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid" }, { 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 "4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid" }, { 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 "4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid" }, { 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 "4-(6-methacryloyloxyhexoxy)benzoic acid;4-(3-methacryloyloxypropoxy)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H22O5.C14H16O5/c1-13(2)17(20)22-12-6-4-3-5-11- 21-15-9-7-14(8-10-15)16(18)19;1-10(2)14(17)19-9-3-8-18-12-6-4-11(5-7-12)13(15) 16/h7-10H,1,3-6,11-12H2,2H3,(H,18,19);4-7H,1,3,8-9H2,2H3,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BITLJCAKZRGYDI-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 "570.24649740" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H38O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "570.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=C)C(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O.CC(=C)C(=O)OCCCOC1= 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(=C)C(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O.CC(=C)C(=O)OCCCOC1= 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 { 146, 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 "570.24649740" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }