PC-Compounds ::= { { id { id cid 53586828 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 20, 23, 21, 24, 22, 25, 7, 9, 12, 10, 11, 13, 8, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 36, 37, 15, 38, 39, 40, 16, 41, 17, 42, 18, 19, 21, 43, 20, 44, 22, 22, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, 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, single, single, single, single, single, single, 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 15, ltop 13, lbottom 41, right 16, rtop 42, rbottom 17, 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 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 66962, 10, -4 }, { 60727, 10, -4 }, { 83196, 10, -4 }, { 62952, 10, -4 }, { 80971, 10, -4 }, { 813, 10, -2 }, { 71962, 10, -4 }, { 75667, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 68341, 10, -4 }, { 61376, 10, -4 }, { 56861, 10, -4 }, { 55141, 10, -4 }, { 88782, 10, -4 }, { 87062, 10, -4 }, { 56752, 10, -4 }, { 61572, 10, -4 }, { 82351, 10, -4 }, { 87171, 10, -4 }, { 86334, 10, -4 }, { 85739, 10, -4 }, { 8079, 10, -3 }, { 72175, 10, -4 }, { 70544, 10, -4 }, { 57932, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -4589, 10, -4 }, { -44589, 10, -4 }, { -14589, 10, -4 }, { -34589, 10, -4 }, { 32317, 10, -4 }, { 10411, 10, -4 }, { 32317, 10, -4 }, { 24499, 10, -4 }, { 24499, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 41327, 10, -4 }, { 411, 10, -4 }, { 49589, 10, -4 }, { -4589, 10, -4 }, { -14589, 10, -4 }, { -19589, 10, -4 }, { -14589, 10, -4 }, { -29589, 10, -4 }, { -34589, 10, -4 }, { -19589, 10, -4 }, { -29589, 10, -4 }, { -49589, 10, -4 }, { -19589, 10, -4 }, { -44589, 10, -4 }, { 38362, 10, -4 }, { 35007, 10, -4 }, { 29346, 10, -4 }, { 21809, 10, -4 }, { 21809, 10, -4 }, { 29346, 10, -4 }, { 1475, 10, -3 }, { 8705, 10, -4 }, { 8705, 10, -4 }, { 1475, 10, -3 }, { 37708, 10, -4 }, { 45656, 10, -4 }, { 53082, 10, -4 }, { 54712, 10, -4 }, { 46097, 10, -4 }, { -1489, 10, -4 }, { -17689, 10, -4 }, { -8389, 10, -4 }, { -32689, 10, -4 }, { -54959, 10, -4 }, { -52689, 10, -4 }, { -4422, 10, -3 }, { -1422, 10, -3 }, { -22689, 10, -4 }, { -24959, 10, -4 }, { -44589, 10, -4 }, { -50789, 10, -4 }, { -44589, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 19, 20, 21 }, aid2 { 18, 19, 21, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 429, 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 '00000371E07B38000000000000000000000000000000000000003000 00000580000000010000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D672284711A94302225C6158AA98780E01C0E20000108000040004000021000 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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxypheny l)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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxypheny l)-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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimetho xyphenyl)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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxypheny l)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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxypheny l)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-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxypheny l)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/C19H28N2O4/c1-5-20-9-6-10-21(12-11-20)18(22)8-7-1 5-13-16(23-2)19(25-4)17(14-15)24-3/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HYYLGHFDTMWWPV-BQYQJAHWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "348.20490738" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1CCCN(CC1)C(=O)C=CC2=CC(=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 "CCN1CCCN(CC1)C(=O)/C=C/C2=CC(=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 { 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 "348.20490738" } }, count { heavy-atom 25, 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 } } }