PC-Compounds ::= { { id { id cid 67910808 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 18, 22, 19, 23, 20, 24, 7, 8, 11, 9, 10, 13, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 14, 33, 21, 15, 34, 16, 17, 19, 35, 18, 36, 20, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { 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, triple, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 33, right 14, rtop 34, rbottom 15, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 103312, 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 { { 2095, 10, -3 }, { -2905, 10, -3 }, { -2905, 10, -3 }, { -3905, 10, -3 }, { 2095, 10, -3 }, { 3095, 10, -3 }, { 1595, 10, -3 }, { 3095, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { 1595, 10, -3 }, { 595, 10, -3 }, { 3595, 10, -3 }, { 95, 10, -3 }, { -905, 10, -3 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -2905, 10, -3 }, { 4095, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -4405, 10, -3 }, { 112, 10, -2 }, { 112, 10, -2 }, { 36776, 10, -4 }, { 29873, 10, -4 }, { 15124, 10, -4 }, { 22027, 10, -4 }, { 407, 10, -2 }, { 407, 10, -2 }, { 285, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 4405, 10, -3 }, { -29419, 10, -4 }, { -2095, 10, -3 }, { -18681, 10, -4 }, { -18681, 10, -4 }, { -2095, 10, -3 }, { -29419, 10, -4 }, { -38681, 10, -4 }, { -4715, 10, -3 }, { -49419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19 }, aid2 { 16, 17, 19, 18, 20, 20 } } } } } }, 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 { 477, 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 5 }, { 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 0 }, { 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 6 }, { 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 00000000000000010000001E00000000000C04C19806320683000400C80A215210008208002020 000888000E88C80D672284311A90302225C6158AA98780E01C0E20000108000040004000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl) prop-2-en-1-one" }, { 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 "(E)-1-(4-ethynyl-1-piperazinyl)-3-(3,4,5-trimethoxyphenyl) -2-propen-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxy phenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl) prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(4-ethynylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl) prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-(4-ethynylpiperazino)-3-(3,4,5-trimethoxyphenyl)prop -2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H22N2O4/c1-5-19-8-10-20(11-9-19)17(21)7-6-14-1 2-15(22-2)18(24-4)16(13-14)23-3/h1,6-7,12-13H,8-11H2,2-4H3/b7-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QQOMHNINYUEBPE-VOTSOKGWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 21, 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 "330.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)C#C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)C#C" }, { 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 { 512, 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 "330.15795719" } }, count { heavy-atom 24, 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 } } }