PC-Compounds ::= { { id { id cid 70500441 }, 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 }, 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, 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, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 16, 25, 28, 26, 29, 27, 30, 9, 10, 11, 12, 13, 16, 15, 17, 43, 12, 31, 32, 13, 33, 34, 14, 15, 35, 36, 37, 38, 39, 40, 41, 42, 18, 19, 20, 44, 21, 45, 46, 47, 48, 49, 50, 51, 22, 52, 23, 24, 26, 53, 25, 54, 27, 27, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 14, bottom 15, below 35, parity clockwise, type tetrahedral }, planar { left 18, ltop 16, lbottom 45, right 21, rtop 22, rbottom 52, 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 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 3732, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 66592, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -5, 10, 0 }, { 5, 10, -1 }, { -55, 10, -1 }, { -55, 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 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -188, 10, -2 }, { -251, 10, -4 }, { -251, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 }, { -369, 10, -2 }, { -469, 10, -2 }, { 81, 10, -2 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 10, -4 }, { 69, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 29631, 10, -4 }, { 319, 10, -2 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, style { annotation { wedge-down, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 14, 21, 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 { 575, 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 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 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 "2021.05.07" }, value binary '00000371F07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100000000C2CC19806320683C004008802215210008208002020 000888818E88C80D672284313A94302225D6158AA98780E01C0E20000108000040004000021000 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 "(2S)-N-isopropyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-en oyl]piperazin-1-yl]propanamide" }, { 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 "(2S)-2-[4-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-1- piperazinyl]-N-propan-2-ylpropanamide" }, { 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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxy phenyl)prop-2-enoyl]piperazin-1-yl]propanamide" }, { 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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2- enoyl]piperazin-1-yl]propanamide" }, { 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 "(2S)-N-propan-2-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2- enoyl]piperazin-1-yl]propanamide" }, { 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 "(2S)-N-isopropyl-2-[4-[3-(3,4,5-trimethoxyphenyl)acryloyl] piperazino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H33N3O5/c1-15(2)23-22(27)16(3)24-9-11-25(12-10 -24)20(26)8-7-17-13-18(28-4)21(30-6)19(14-17)29-5/h7-8,13-16H,9-12H2,1-6H3,(H, 23,27)/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UYJLMUVSRSLDJI-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 21, 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 "419.24202116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H33N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "419.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC(=O)C(C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](C(=O)NC(C)C)N1CCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC )OC" }, { 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 { 803, 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 "419.24202116" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }