PC-Compounds ::= { { id { id cid 53454782 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 12, 14, 17, 24, 18, 8, 9, 10, 28, 13, 14, 41, 15, 18, 43, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 42, 20, 19, 21, 22, 23, 44, 25, 45, 26, 46, 24, 47, 48, 27, 49, 27, 50, 51 }, order { single, single, double, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 14, right 16, rtop 17, rbottom 42, 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 }, conformers { { x { { 1, 10, 1 }, { 65, 10, -1 }, { 69067, 10, -4 }, { 55, 10, -1 }, { 1, 10, 1 }, { 8, 10, 0 }, { 55, 10, -1 }, { 10866, 10, -3 }, { 9134, 10, -3 }, { 95, 10, -1 }, { 10866, 10, -3 }, { 9134, 10, -3 }, { 85, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 55055, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 52976, 10, -4 }, { 61636, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1031, 10, -2 }, { 110781, 10, -4 }, { 114766, 10, -4 }, { 85234, 10, -4 }, { 89219, 10, -4 }, { 93923, 10, -4 }, { 100826, 10, -4 }, { 114766, 10, -4 }, { 110781, 10, -4 }, { 89219, 10, -4 }, { 85234, 10, -4 }, { 86077, 10, -4 }, { 79174, 10, -4 }, { 831, 10, -2 }, { 762, 10, -2 }, { 519, 10, -2 }, { 50906, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 47312, 10, -4 }, { 62284, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { 39564, 10, -4 }, { 10904, 10, -4 }, { -32873, 10, -4 }, { 10904, 10, -4 }, { 19564, 10, -4 }, { 2244, 10, -4 }, { -6417, 10, -4 }, { 24564, 10, -4 }, { 24564, 10, -4 }, { 10904, 10, -4 }, { 34564, 10, -4 }, { 34564, 10, -4 }, { 10904, 10, -4 }, { 2244, 10, -4 }, { -6417, 10, -4 }, { -15077, 10, -4 }, { -23737, 10, -4 }, { 2244, 10, -4 }, { 2244, 10, -4 }, { -24782, 10, -4 }, { 10904, 10, -4 }, { -6417, 10, -4 }, { -34564, 10, -4 }, { -39564, 10, -4 }, { 10904, 10, -4 }, { -6417, 10, -4 }, { 2244, 10, -4 }, { 14195, 10, -4 }, { 18738, 10, -4 }, { 25641, 10, -4 }, { 25641, 10, -4 }, { 18738, 10, -4 }, { 4798, 10, -4 }, { 8783, 10, -4 }, { 33487, 10, -4 }, { 4039, 10, -3 }, { 4039, 10, -3 }, { 33487, 10, -4 }, { 1701, 10, -3 }, { 13024, 10, -4 }, { -3126, 10, -4 }, { -15077, 10, -4 }, { -11786, 10, -4 }, { -20175, 10, -4 }, { 16273, 10, -4 }, { -11786, 10, -4 }, { -37086, 10, -4 }, { -4573, 10, -3 }, { 16273, 10, -4 }, { -11786, 10, -4 }, { 2244, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 15, 17, 19, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 17, 24, 16, 20, 21, 22, 23, 25, 26, 24, 27, 27 } } } } } }, charge 1, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 525, 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 4 }, { 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 3 }, { 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 '00000371E07B38000000000000000000000000000001200000003C40 0000000000000001C000001E00100000000C0CE19806300483C004408802AD52D0008208002422 000888818E0CC80E663284B53B973928E4D61198A9C79888008E00000000000000000000000000 000000000000000000'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-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vin yl]benzamide" }, { 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 "N-[1-(2-furanyl)-3-[2-(4-morpholin-4-iumyl)ethylamino]-3-o xoprop-1-en-2-yl]benzamide" }, { 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-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylami no)-3-oxoprop-1-en-2-yl]benzamide" }, { 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-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-o xoprop-1-en-2-yl]benzamide" }, { 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-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-o xidanylidene-prop-1-en-2-yl]benzamide" }, { 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-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vin yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N3O4/c24-19(16-5-2-1-3-6-16)22-18(15-17-7-4 -12-27-17)20(25)21-8-9-23-10-13-26-14-11-23/h1-7,12,15H,8-11,13-14H2,(H,21,25) (H,22,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FDFYRGMLZUTYCS-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 14, 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 "370.17668126" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24N3O4+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC[NH+]1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC[NH+]1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3" }, { 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 { 85, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.17668126" } }, count { heavy-atom 27, 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 } } }