PC-Compounds ::= { { id { id cid 70521982 }, 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 }, 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, 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, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 19, 25, 28, 26, 29, 27, 30, 11, 12, 13, 14, 15, 16, 17, 18, 19, 10, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 14, 39, 40, 17, 41, 18, 42, 43, 44, 20, 22, 45, 22, 23, 24, 46, 26, 47, 25, 48, 27, 27, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, 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, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 19, lbottom 45, right 22, 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 }, conformers { { x { { 53147, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 105109, 10, -4 }, { 87788, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 26691, 10, -4 }, { 34782, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 87788, 10, -4 }, { 96448, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 61808, 10, -4 }, { 113769, 10, -4 }, { 96448, 10, -4 }, { 15851, 10, -4 }, { 14984, 10, -4 }, { 19336, 10, -4 }, { 26916, 10, -4 }, { 29791, 10, -4 }, { 21675, 10, -4 }, { 3543, 10, -3 }, { 40982, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 61808, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 61808, 10, -4 }, { 73759, 10, -4 }, { 93158, 10, -4 }, { 101818, 10, -4 }, { 73759, 10, -4 }, { 58708, 10, -4 }, { 56438, 10, -4 }, { 64908, 10, -4 }, { 110669, 10, -4 }, { 119138, 10, -4 }, { 116869, 10, -4 }, { 99548, 10, -4 }, { 101818, 10, -4 }, { 93348, 10, -4 } }, y { { -41488, 10, -4 }, { -11488, 10, -4 }, { 38512, 10, -4 }, { 38512, 10, -4 }, { 48512, 10, -4 }, { -41488, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { -44852, 10, -4 }, { -53512, 10, -4 }, { -3742, 10, -3 }, { -51433, 10, -4 }, { -36488, 10, -4 }, { -26488, 10, -4 }, { -26488, 10, -4 }, { -11488, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { 8512, 10, -4 }, { 23512, 10, -4 }, { 23512, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 38512, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 53512, 10, -4 }, { -40244, 10, -4 }, { -48496, 10, -4 }, { -56034, 10, -4 }, { -59409, 10, -4 }, { -32051, 10, -4 }, { -33776, 10, -4 }, { -57599, 10, -4 }, { -51433, 10, -4 }, { -20662, 10, -4 }, { -27564, 10, -4 }, { -32688, 10, -4 }, { -8388, 10, -4 }, { -24588, 10, -4 }, { -288, 10, -4 }, { 6612, 10, -4 }, { 5412, 10, -4 }, { 20412, 10, -4 }, { 20412, 10, -4 }, { 38882, 10, -4 }, { 30412, 10, -4 }, { 28143, 10, -4 }, { 28143, 10, -4 }, { 30412, 10, -4 }, { 38882, 10, -4 }, { 48143, 10, -4 }, { 56612, 10, -4 }, { 58882, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 21, 21, 23, 24, 25, 26 }, aid2 { 22, 23, 24, 26, 25, 27, 27 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 658, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 '00000371E07B38000000000000000000000000000001600000003040 00000000000000010000001E00000000000C04C198063206830004008802215650008208002022 000888008E88C80D672284B13A94302225C6158AA98780E01C0E20000108000040004000021000 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 "1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrazin-1-yl]-3-(3,4,5 -trimethoxyphenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-pyrazinyl]-3-(3,4,5 -trimethoxyphenyl)-2-propen-1-one" }, { 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 "1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazin-1-yl]-3-(3,4,5- trimethoxyphenyl)prop-2-en-1-one" }, { 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 "1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazin-1-yl]-3-(3,4,5- trimethoxyphenyl)prop-2-en-1-one" }, { 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 "1-[4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)pyrazin-1-yl ]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" }, { 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 "1-[4-(2-keto-2-pyrrolidino-ethyl)pyrazin-1-yl]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H27N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6 -7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,10-15H,4-5,8-9,16H2, 1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZEXCMCWESNJXCJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.19507097" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=CN(C=C2)CC(=O)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=CN(C=C2)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 "2021.05.07" }, value fval { 716, 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 "413.19507097" } }, 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 1, tautomers -1 } } }