PC-Compounds ::= { { id { id cid 70522716 }, 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 }, 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, 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, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 15, 22, 27, 24, 28, 25, 29, 9, 10, 13, 11, 12, 14, 15, 16, 40, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 17, 18, 19, 41, 20, 42, 43, 44, 45, 46, 47, 48, 21, 49, 22, 23, 24, 26, 50, 25, 26, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 14, lbottom 42, right 20, rtop 21, rbottom 49, 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 }, conformers { { x { { 80622, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 132583, 10, -4 }, { 135874, 10, -4 }, { 71962, 10, -4 }, { 146804, 10, -4 }, { 155273, 10, -4 }, { 153004, 10, -4 }, { 147444, 10, -4 }, { 141244, 10, -4 }, { 135044, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -6423, 10, -4 }, { -13326, 10, -4 }, { -1725, 10, -3 }, { -1725, 10, -3 }, { -187, 10, -2 }, { -44, 10, -2 }, { -37, 10, -2 }, { -17869, 10, -4 }, { -156, 10, -2 }, { -7131, 10, -4 }, { 25, 10, -2 }, { 87, 10, -2 }, { 25, 10, -2 }, { 137, 10, -2 }, { -106, 10, -2 }, { -187, 10, -2 }, { 27869, 10, -4 }, { 256, 10, -2 }, { 17131, 10, -4 }, { 7869, 10, -4 }, { -6, 10, -2 }, { -2869, 10, -4 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 21, 21, 22, 23, 24, 25 }, aid2 { 20, 22, 23, 24, 26, 25, 26 } } } } } }, 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 { 561, 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 '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100000000C2CC19806320683C004008802215210008208002020 000888808E88C80D672284313A90302225D6158AA98780E03C0E20000108000840004000021000 108000000000000000'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 "N-isopropyl-2-[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]p iperazin-1-yl]acetamide" }, { 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 "2-[4-[1-oxo-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]-1-piper azinyl]-N-propan-2-ylacetamide" }, { 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 "N-propan-2-yl-2-[4-[3-(2,3,4-trimethoxyphenyl)prop- 2-enoyl]piperazin-1-yl]acetamide" }, { 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 "N-propan-2-yl-2-[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl ]piperazin-1-yl]acetamide" }, { 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 "N-propan-2-yl-2-[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl ]piperazin-1-yl]ethanamide" }, { 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 "N-isopropyl-2-[4-[3-(2,3,4-trimethoxyphenyl)acryloyl]piper azino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H31N3O5/c1-15(2)22-18(25)14-23-10-12-24(13-11- 23)19(26)9-7-16-6-8-17(27-3)21(29-5)20(16)28-4/h6-9,15H,10-14H2,1-5H3,(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KORGNIWFZQTDEG-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 { 17, 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 "405.22637110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { 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)CN1CCN(CC1)C(=O)C=CC2=C(C(=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 "CC(C)NC(=O)CN1CCN(CC1)C(=O)C=CC2=C(C(=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 "405.22637110" } }, count { heavy-atom 29, 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 } } }