PC-Compounds ::= { { id { id cid 70570426 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 17, 27, 30, 28, 31, 29, 32, 26, 54, 26, 11, 12, 15, 13, 14, 16, 17, 19, 43, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 18, 21, 44, 20, 45, 46, 22, 47, 48, 23, 49, 26, 50, 51, 24, 25, 28, 52, 27, 53, 29, 29, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 16, lbottom 44, right 21, rtop 49, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 40611, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 120632, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { -405, 10, -3 }, { 2595, 10, -3 }, { -5405, 10, -3 }, { -5405, 10, -3 }, { -6405, 10, -3 }, { 6595, 10, -3 }, { 5095, 10, -3 }, { 595, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { 1095, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -1905, 10, -3 }, { 3595, 10, -3 }, { 4095, 10, -3 }, { -2405, 10, -3 }, { 5095, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 5595, 10, -3 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { -5405, 10, -3 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { -6905, 10, -3 }, { 157, 10, -2 }, { 157, 10, -2 }, { -9876, 10, -4 }, { -2973, 10, -4 }, { 11776, 10, -4 }, { 4873, 10, -4 }, { -138, 10, -2 }, { -138, 10, -2 }, { 5124, 10, -4 }, { 12027, 10, -4 }, { 2285, 10, -3 }, { -2215, 10, -3 }, { 41776, 10, -4 }, { 34873, 10, -4 }, { 35124, 10, -4 }, { 42027, 10, -4 }, { -2095, 10, -3 }, { 56776, 10, -4 }, { 49873, 10, -4 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 6905, 10, -3 }, { -54419, 10, -4 }, { -4595, 10, -3 }, { -43681, 10, -4 }, { -43681, 10, -4 }, { -4595, 10, -3 }, { -54419, 10, -4 }, { -63681, 10, -4 }, { -7215, 10, -3 }, { -74419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 23, 24, 25, 27, 28 }, aid2 { 24, 25, 28, 27, 29, 29 } } } } } }, 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 { 635, 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 "2021.10.14" }, value ival 8 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100800000C04C19806320E83C00600880221D218008208002020 000888818E88C80D673284B13A94702225D6158AA987A4E01C0E20000108000040004000021000 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-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piper azin-1-yl]acetyl]amino]butanoic acid" }, { 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-[[1-oxo-2-[4-[(E)-1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2 -enyl]-1-piperazinyl]ethyl]amino]butanoic acid" }, { 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-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoy l]piperazin-1-yl]acetyl]amino]butanoic acid" }, { 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-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piper azin-1-yl]acetyl]amino]butanoic acid" }, { 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-[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pipera zin-1-yl]ethanoylamino]butanoic acid" }, { 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-[[2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)acryloyl]piperazin o]acetyl]amino]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H31N3O7/c1-30-17-13-16(14-18(31-2)22(17)32-3)6 -7-20(27)25-11-9-24(10-12-25)15-19(26)23-8-4-5-21(28)29/h6-7,13-14H,4-5,8-12,1 5H2,1-3H3,(H,23,26)(H,28,29)/b7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NJGAGGDBMGBXBH-VOTSOKGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -15, 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 "449.21620034" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H31N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)NCCCC(=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 "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)NCCCC(=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 { 118, 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 "449.21620034" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }