PC-Compounds ::= { { id { id cid 55876381 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 14, 28, 31, 26, 9, 11, 12, 14, 16, 38, 26, 27, 49, 9, 10, 13, 20, 12, 15, 14, 32, 33, 18, 34, 19, 35, 17, 36, 37, 21, 23, 19, 39, 40, 41, 42, 22, 43, 24, 26, 25, 44, 25, 45, 46, 28, 47, 48, 29, 30, 50, 31, 51, 52 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 49889, 10, -4 }, { 62619, 10, -4 }, { 143497, 10, -4 }, { 107619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 122619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 49889, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 137619, 10, -4 }, { 143497, 10, -4 }, { 153007, 10, -4 }, { 153007, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 80719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 45749, 10, -4 }, { 55956, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 110719, 10, -4 }, { 128695, 10, -4 }, { 121793, 10, -4 }, { 125719, 10, -4 }, { 141581, 10, -4 }, { 158023, 10, -4 }, { 158023, 10, -4 } }, y { { 21767, 10, -4 }, { -13106, 10, -4 }, { 20964, 10, -4 }, { 12874, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { -786, 10, -4 }, { -3833, 10, -4 }, { 9214, 10, -4 }, { 4214, 10, -4 }, { 12261, 10, -4 }, { -5786, 10, -4 }, { -4446, 10, -4 }, { 14214, 10, -4 }, { -13106, 10, -4 }, { -13106, 10, -4 }, { -786, 10, -4 }, { 9214, 10, -4 }, { -13338, 10, -4 }, { -4446, 10, -4 }, { -4446, 10, -4 }, { -21767, 10, -4 }, { -13106, 10, -4 }, { -21767, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { 12874, 10, -4 }, { 4784, 10, -4 }, { 7874, 10, -4 }, { 17874, 10, -4 }, { 6335, 10, -4 }, { 1032, 10, -3 }, { -11986, 10, -4 }, { 20414, 10, -4 }, { -15227, 10, -4 }, { -19212, 10, -4 }, { 923, 10, -4 }, { -3886, 10, -4 }, { 12314, 10, -4 }, { -17953, 10, -4 }, { -14617, 10, -4 }, { 923, 10, -4 }, { -27136, 10, -4 }, { -13106, 10, -4 }, { -27136, 10, -4 }, { 1898, 10, -3 }, { 14995, 10, -4 }, { -1155, 10, -4 }, { -1112, 10, -4 }, { 423, 10, -3 }, { 21519, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 10, 13, 15, 17, 17, 18, 21, 22, 23, 24, 28, 29, 30 }, aid2 { 28, 31, 10, 13, 15, 18, 19, 21, 23, 19, 22, 24, 25, 25, 29, 30, 31 } } } } } }, 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 { 709, 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 2 }, { 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 '00000371E07B38000000000000000000000000000001624000003060 0000000000005801D000001E00100000000C0CE19806300483C004408802AD52D0008208002422 000888818E0CC80E663284B53B973928E4D61198A9879C99C28E80000200001000000000040000 200000000000000000'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-furylmethyl)-3-[[[2-(1-methylene-3-oxo-isoindolin-2-y l)acetyl]amino]methyl]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-(2-furanylmethyl)-3-[[[2-(1-methylene-3-oxo-2-isoindolyl )-1-oxoethyl]amino]methyl]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-(furan-2-ylmethyl)-3-[[[2-(1-methylidene-3-oxoiso indol-2-yl)acetyl]amino]methyl]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-(furan-2-ylmethyl)-3-[[[2-(1-methylidene-3-oxoisoindol-2 -yl)acetyl]amino]methyl]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-(furan-2-ylmethyl)-3-[[2-(1-methylidene-3-oxidanylidene- isoindol-2-yl)ethanoylamino]methyl]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-furfuryl)-3-[[[2-(1-keto-3-methylene-isoindolin-2-yl) acetyl]amino]methyl]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/C24H21N3O4/c1-16-20-9-2-3-10-21(20)24(30)27(16)15 -22(28)25-13-17-6-4-7-18(12-17)23(29)26-14-19-8-5-11-31-19/h2-12H,1,13-15H2,(H ,25,28)(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XTIONVDWYYGURL-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 { 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 "415.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C1C2=CC=CC=C2C(=O)N1CC(=O)NCC3=CC(=CC=C3)C(=O)NCC4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=C1C2=CC=CC=C2C(=O)N1CC(=O)NCC3=CC(=CC=C3)C(=O)NCC4=CC=CO4" }, { 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 { 916, 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 "415.15320616" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }