PC-Compounds ::= { { id { id cid 69247921 }, 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 }, element { cl, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 61, 16, 19, 16, 17, 25, 28, 26, 29, 27, 30, 10, 11, 14, 12, 13, 16, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 15, 39, 40, 17, 41, 42, 18, 20, 43, 22, 44, 45, 21, 46, 23, 24, 47, 48, 49, 26, 50, 25, 51, 27, 27, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 17, lbottom 43, right 20, rtop 21, rbottom 46, parity any, 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 }, conformers { { x { { 118172, 10, -4 }, { 1486, 10, -3 }, { 62, 10, -2 }, { 66822, 10, -4 }, { 49501, 10, -4 }, { 84142, 10, -4 }, { 66822, 10, -4 }, { 40841, 10, -4 }, { 23521, 10, -4 }, { 40841, 10, -4 }, { 32181, 10, -4 }, { 32181, 10, -4 }, { 23521, 10, -4 }, { 49501, 10, -4 }, { 49501, 10, -4 }, { 1486, 10, -3 }, { 58162, 10, -4 }, { 58162, 10, -4 }, { 62, 10, -2 }, { 66822, 10, -4 }, { 66822, 10, -4 }, { 62, 10, -2 }, { 75482, 10, -4 }, { 58162, 10, -4 }, { 58162, 10, -4 }, { 75482, 10, -4 }, { 66822, 10, -4 }, { 40841, 10, -4 }, { 92802, 10, -4 }, { 75482, 10, -4 }, { 42962, 10, -4 }, { 46947, 10, -4 }, { 36166, 10, -4 }, { 28196, 10, -4 }, { 28196, 10, -4 }, { 36166, 10, -4 }, { 214, 10, -2 }, { 17415, 10, -4 }, { 51622, 10, -4 }, { 55607, 10, -4 }, { 47381, 10, -4 }, { 43396, 10, -4 }, { 52792, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 72191, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 80851, 10, -4 }, { 52792, 10, -4 }, { 37741, 10, -4 }, { 35472, 10, -4 }, { 43941, 10, -4 }, { 89702, 10, -4 }, { 98172, 10, -4 }, { 95902, 10, -4 }, { 78582, 10, -4 }, { 80851, 10, -4 }, { 72382, 10, -4 }, { 128172, 10, -4 } }, y { { 63285, 10, -4 }, { 212, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 1112, 10, -2 }, { 1112, 10, -2 }, { 1212, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 312, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 162, 10, -2 }, { 812, 10, -2 }, { 912, 10, -2 }, { 62, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 1062, 10, -2 }, { 1062, 10, -2 }, { 1262, 10, -2 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 52026, 10, -4 }, { 45123, 10, -4 }, { 45374, 10, -4 }, { 52277, 10, -4 }, { 67026, 10, -4 }, { 60123, 10, -4 }, { 793, 10, -2 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 781, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 }, { 111569, 10, -4 }, { 1031, 10, -2 }, { 100831, 10, -4 }, { 100831, 10, -4 }, { 1031, 10, -2 }, { 111569, 10, -4 }, { 120831, 10, -4 }, { 1293, 10, -2 }, { 131569, 10, -4 }, { 63285, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 21, 21, 23, 24, 25, 26 }, aid2 { 20, 23, 24, 26, 25, 27, 27 } } } } } }, 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 7 }, { 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 1 }, { 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 10 }, { 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 '00000371E07B38000400000000000000000000000000000000003C40 00000000000000010000001E00000000000C04E19806320E830004008802A05218000208002020 000888010E88C80D672A84B11A9C302225C6158AA98780E01C0E20000108000040004000021000 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 "ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydro chloride" }, { 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-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1-piperazi necarboxylic acid ethyl ester;hydrochloride" }, { 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 "ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydro chloride" }, { 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 "ethyl 4-[3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxylate;hydro chloride" }, { 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 "ethyl 4-[3-oxidanylidene-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine-1-carboxy late;hydrochloride" }, { 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-[3-keto-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine -1-carboxylic acid ethyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H30N2O6.ClH/c1-5-29-21(25)23-12-10-22(11-13-23 )9-8-17(24)7-6-16-14-18(26-2)20(28-4)19(15-16)27-3;/h6-7,14-15H,5,8-13H2,1-4H3 ;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HQRKWJPCDLZYHG-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 "442.1870644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31ClN2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC.Cl" }, { 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 { 775, 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 "442.1870644" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }