PC-Compounds ::= { { id { id cid 54006592 }, 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 }, 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, 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 } }, 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, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 19, 27, 30, 28, 31, 29, 32, 9, 10, 18, 13, 14, 15, 16, 17, 19, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 20, 21, 51, 22, 52, 23, 53, 24, 54, 25, 26, 28, 55, 27, 56, 29, 29, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 51, right 21, rtop 22, rbottom 52, parity any, type planar }, planar { left 22, ltop 21, lbottom 53, right 23, rtop 24, rbottom 54, 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, 62, 63, 64, 65 }, conformers { { x { { 53147, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 113769, 10, -4 }, { 96448, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 70468, 10, -4 }, { 122429, 10, -4 }, { 105109, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 73759, 10, -4 }, { 93158, 10, -4 }, { 82419, 10, -4 }, { 101818, 10, -4 }, { 110478, 10, -4 }, { 82419, 10, -4 }, { 67368, 10, -4 }, { 65098, 10, -4 }, { 73568, 10, -4 }, { 119329, 10, -4 }, { 127799, 10, -4 }, { 125529, 10, -4 }, { 108209, 10, -4 }, { 110478, 10, -4 }, { 102009, 10, -4 } }, y { { -48988, 10, -4 }, { -18988, 10, -4 }, { 46012, 10, -4 }, { 46012, 10, -4 }, { 56012, 10, -4 }, { -48988, 10, -4 }, { -28988, 10, -4 }, { -18988, 10, -4 }, { -4492, 10, -3 }, { -58933, 10, -4 }, { -52352, 10, -4 }, { -61012, 10, -4 }, { -33988, 10, -4 }, { -18988, 10, -4 }, { -33988, 10, -4 }, { -28988, 10, -4 }, { -13988, 10, -4 }, { -43988, 10, -4 }, { -13988, 10, -4 }, { -3988, 10, -4 }, { 1012, 10, -4 }, { 11012, 10, -4 }, { 16012, 10, -4 }, { 26012, 10, -4 }, { 31012, 10, -4 }, { 31012, 10, -4 }, { 41012, 10, -4 }, { 41012, 10, -4 }, { 46012, 10, -4 }, { 41012, 10, -4 }, { 41012, 10, -4 }, { 61012, 10, -4 }, { -39551, 10, -4 }, { -41276, 10, -4 }, { -65099, 10, -4 }, { -58933, 10, -4 }, { -47744, 10, -4 }, { -55996, 10, -4 }, { -63534, 10, -4 }, { -66909, 10, -4 }, { -38737, 10, -4 }, { -38737, 10, -4 }, { -13162, 10, -4 }, { -20064, 10, -4 }, { -28162, 10, -4 }, { -35064, 10, -4 }, { -34814, 10, -4 }, { -27911, 10, -4 }, { -9238, 10, -4 }, { -9238, 10, -4 }, { -888, 10, -4 }, { -2088, 10, -4 }, { 14112, 10, -4 }, { 12912, 10, -4 }, { 27912, 10, -4 }, { 27912, 10, -4 }, { 46382, 10, -4 }, { 37912, 10, -4 }, { 35643, 10, -4 }, { 35643, 10, -4 }, { 37912, 10, -4 }, { 46382, 10, -4 }, { 55643, 10, -4 }, { 64112, 10, -4 }, { 66382, 10, -4 } }, style { annotation { crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 21, 23, 25, 26, 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 { 655, 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 6 }, { 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 0 }, { 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 8 }, { 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 '00000371F07B38000000000000000000000000000001600000003C40 00000000000000010000001E00000000000C04C198063206830004008802215210008208002020 000888008E88C80D672284B13A94302225C6158AA98780E01C0E20000108000040004000021000 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 "1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-5-(3,4 ,5-trimethoxyphenyl)penta-2,4-dien-1-one" }, { 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 "1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-5-(3,4 ,5-trimethoxyphenyl)-1-penta-2,4-dienone" }, { 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 "1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-(3,4, 5-trimethoxyphenyl)penta-2,4-dien-1-one" }, { 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 "1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-5-(3,4, 5-trimethoxyphenyl)penta-2,4-dien-1-one" }, { 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 "1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)piperazin-1- yl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one" }, { 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 "1-[4-(2-keto-2-pyrrolidino-ethyl)piperazino]-5-(3,4,5-trim ethoxyphenyl)penta-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H33N3O5/c1-30-20-16-19(17-21(31-2)24(20)32-3)8 -4-5-9-22(28)27-14-12-25(13-15-27)18-23(29)26-10-6-7-11-26/h4-5,8-9,16-17H,6-7 ,10-15,18H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KPHOZPWCXMGRAV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "443.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { 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=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3" }, { 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=CC=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3" }, { 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 { 716, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.24202116" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }