PC-Compounds ::= { { id { id cid 70522714 }, 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 }, element { 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 18, 22, 27, 24, 28, 26, 29, 9, 10, 11, 13, 14, 18, 15, 46, 47, 12, 15, 30, 13, 31, 32, 14, 33, 34, 16, 17, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 19, 20, 48, 21, 49, 22, 23, 24, 25, 50, 26, 26, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 15, below 30, parity any, type tetrahedral }, planar { left 19, ltop 18, lbottom 48, right 20, rtop 49, rbottom 21, 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 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 83913, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 92573, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 103312, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 444, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { 444, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 144, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 394, 10, -2 }, { 294, 10, -2 }, { 144, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { 325, 10, -2 }, { 3415, 10, -3 }, { 3415, 10, -3 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { 213, 10, -2 }, { 30226, 10, -4 }, { 23323, 10, -4 }, { 4651, 10, -4 }, { 4651, 10, -4 }, { 24031, 10, -4 }, { 325, 10, -2 }, { 34769, 10, -4 }, { 144, 10, -2 }, { 82, 10, -2 }, { 144, 10, -2 }, { 506, 10, -2 }, { 413, 10, -2 }, { -37, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -337, 10, -2 }, { -15231, 10, -4 }, { -237, 10, -2 }, { -25969, 10, -4 }, { -456, 10, -2 }, { -518, 10, -2 }, { -456, 10, -2 }, { -55969, 10, -4 }, { -537, 10, -2 }, { -45231, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 21, 21, 22, 23, 24, 25 }, aid2 { 12, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100000000D2CC198063206834004008802215210008208002020 000888018E88C80D673284B13A94302225D6158AA98780E03C0E20000108000840004000021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl] piperazin-1-yl]butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-1-oxo-3-(2,3,4-trimethoxyphenyl)prop-2- enyl]-1-piperazinyl]butanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2 -enoyl]piperazin-1-yl]butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl] piperazin-1-yl]butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl] piperazin-1-yl]butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-2-[4-[(E)-3-(2,3,4-trimethoxyphenyl)acryloyl]pipe razino]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H31N3O5/c1-14(2)18(21(22)26)24-12-10-23(11-13- 24)17(25)9-7-15-6-8-16(27-3)20(29-5)19(15)28-4/h6-9,14,18H,10-13H2,1-5H3,(H2,2 2,26)/b9-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DTLIVWMSZLQKJM-VQHVLOKHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.22637110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H31N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N)N1CCN(CC1)C(=O)C=CC2=C(C(=C(C=C2)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N)N1CCN(CC1)C(=O)/C=C/C2=C(C(=C(C=C2)OC)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 943, 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 "405.22637110" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }