PC-Compounds ::= { { id { id cid 55877393 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 25, 28, 23, 13, 17, 42, 23, 24, 49, 7, 8, 9, 29, 10, 11, 30, 31, 32, 33, 34, 35, 14, 36, 15, 37, 14, 15, 17, 16, 38, 39, 40, 41, 18, 20, 19, 43, 21, 23, 22, 44, 22, 45, 46, 25, 47, 48, 26, 27, 50, 28, 51, 52 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 { { 2, 10, 0 }, { 73007, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 2866, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { -11012, 10, -4 }, { 58933, 10, -4 }, { 33988, 10, -4 }, { -11012, 10, -4 }, { 33988, 10, -4 }, { -56012, 10, -4 }, { -46012, 10, -4 }, { -61012, 10, -4 }, { -61012, 10, -4 }, { -41012, 10, -4 }, { -41012, 10, -4 }, { -26012, 10, -4 }, { -1012, 10, -4 }, { -31012, 10, -4 }, { -31012, 10, -4 }, { 3988, 10, -4 }, { -16012, 10, -4 }, { 13988, 10, -4 }, { 18988, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { 3988, 10, -4 }, { 28988, 10, -4 }, { 43988, 10, -4 }, { 48988, 10, -4 }, { 4492, 10, -3 }, { 52352, 10, -4 }, { 61012, 10, -4 }, { -62212, 10, -4 }, { -55643, 10, -4 }, { -64112, 10, -4 }, { -66382, 10, -4 }, { -66382, 10, -4 }, { -64112, 10, -4 }, { -55643, 10, -4 }, { -44112, 10, -4 }, { -44112, 10, -4 }, { 4814, 10, -4 }, { -2089, 10, -4 }, { -27912, 10, -4 }, { -27912, 10, -4 }, { -14112, 10, -4 }, { 17088, 10, -4 }, { -7212, 10, -4 }, { 17088, 10, -4 }, { 888, 10, -4 }, { 49814, 10, -4 }, { 42911, 10, -4 }, { 30888, 10, -4 }, { 38856, 10, -4 }, { 51704, 10, -4 }, { 66676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 10, 11, 12, 12, 16, 16, 18, 19, 20, 21, 25, 26, 27 }, aid2 { 25, 28, 10, 11, 14, 15, 14, 15, 18, 20, 19, 21, 22, 22, 26, 27, 28 } } } } } }, 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 { 514, 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 3 }, { 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 '00000371E07B30000000000000000000000000000001200000003060 0000000000000001D000001E00100000000D04E19806320482C004408802A95290008208002420 000888818E0CC80E263284B53B873928E4C61198A9879899C28EC0000200000000008000040000 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-furylmethyl)-3-[[(4-isopropylbenzoyl)amino]methyl]ben zamide" }, { 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-[[[oxo-(4-propan-2-ylphenyl)methyl]a mino]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-[[(4-propan-2-ylbenzoyl)amin o]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-[[(4-propan-2-ylbenzoyl)amino]methy l]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-[[(4-propan-2-ylphenyl)carbonylamin o]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 "3-[(cumoylamino)methyl]-N-(2-furfuryl)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/C23H24N2O3/c1-16(2)18-8-10-19(11-9-18)22(26)24-14 -17-5-3-6-20(13-17)23(27)25-15-21-7-4-12-28-21/h3-13,16H,14-15H2,1-2H3,(H,24,2 6)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKTUSBRJXGIYEH-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 { 37, 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 "376.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { 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)C1=CC=C(C=C1)C(=O)NCC2=CC(=CC=C2)C(=O)NCC3=CC=CO3" }, { 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)C1=CC=C(C=C1)C(=O)NCC2=CC(=CC=C2)C(=O)NCC3=CC=CO3" }, { 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 { 713, 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 "376.17869263" } }, count { heavy-atom 28, 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 } } }