PC-Compounds ::= { { id { id cid 70638911 }, 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 }, 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, 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, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 19, 20, 26, 29, 27, 30, 28, 31, 13, 14, 16, 9, 10, 19, 17, 18, 20, 11, 32, 33, 12, 34, 35, 15, 36, 37, 15, 38, 39, 17, 40, 41, 18, 42, 43, 44, 45, 19, 46, 47, 48, 49, 50, 51, 21, 22, 52, 23, 53, 24, 25, 27, 54, 26, 55, 28, 28, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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 21, ltop 20, lbottom 52, right 22, rtop 23, rbottom 53, 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 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 75252, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -5, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 55, 10, -1 }, { -3025, 10, -3 }, { -3025, 10, -3 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -5975, 10, -3 }, { -5975, 10, -3 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 81, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 23, 23, 24, 25, 26, 27 }, aid2 { 22, 24, 25, 27, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 6, 10, 2 } }, { 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 6 }, { 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 7 }, { 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 '00000371F07B38000000000000000000000000000000000000003C58 80000000000000010000001E00000000000C04C198063206830004008802215210008208002020 000888008E88C80D672284B13A94302225C6158AA98790E01C0E20000108000040004000021000 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 "1-[4-[2-oxo-2-(1-piperidyl)ethyl]piperazin-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 "1-[4-[2-oxo-2-(1-piperidinyl)ethyl]-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 "1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5 -trimethoxyphenyl)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 "1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-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 "1-[4-(2-oxidanylidene-2-piperidin-1-yl-ethyl)piperazin-1-y l]-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 "1-[4-(2-keto-2-piperidino-ethyl)piperazino]-3-(3,4,5-trime thoxyphenyl)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/C23H33N3O5/c1-29-19-15-18(16-20(30-2)23(19)31-3)7 -8-21(27)26-13-11-24(12-14-26)17-22(28)25-9-5-4-6-10-25/h7-8,15-16H,4-6,9-14,1 7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QMNVRGFGAWIYMQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 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 "431.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.5" }, { 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)CC(=O)N3CCCCC3" }, { 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=CC(=O)N2CCN(CC2)CC(=O)N3CCCCC3" }, { 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 { 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 "431.24202116" } }, count { heavy-atom 31, 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 } } }