PC-Compounds ::= { { id { id cid 55876759 }, 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 }, 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, 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, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 11, 24, 27, 19, 8, 11, 32, 19, 21, 45, 7, 11, 28, 29, 10, 15, 9, 30, 31, 12, 14, 17, 20, 13, 33, 16, 19, 18, 34, 22, 35, 18, 36, 23, 37, 38, 39, 40, 41, 24, 42, 43, 23, 44, 46, 25, 26, 47, 27, 48, 49 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 98418, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 90327, 10, -4 }, { 100109, 10, -4 }, { 105109, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 14631, 10, -4 }, { 85991, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 2866, 10, -3 }, { 85991, 10, -4 }, { 14631, 10, -4 }, { 8572, 10, -3 }, { 102631, 10, -4 }, { 111275, 10, -4 } }, y { { -18512, 10, -4 }, { 3742, 10, -3 }, { 26488, 10, -4 }, { -18512, 10, -4 }, { 26488, 10, -4 }, { -33512, 10, -4 }, { -38512, 10, -4 }, { -8512, 10, -4 }, { -3512, 10, -4 }, { -33512, 10, -4 }, { -23512, 10, -4 }, { 6488, 10, -4 }, { 11488, 10, -4 }, { -8512, 10, -4 }, { -48512, 10, -4 }, { 6488, 10, -4 }, { -38512, 10, -4 }, { -3512, 10, -4 }, { 21488, 10, -4 }, { -23512, 10, -4 }, { 36488, 10, -4 }, { -53512, 10, -4 }, { -48512, 10, -4 }, { 41488, 10, -4 }, { 51433, 10, -4 }, { 53512, 10, -4 }, { 44852, 10, -4 }, { -39338, 10, -4 }, { -32436, 10, -4 }, { -2686, 10, -4 }, { -9589, 10, -4 }, { -21612, 10, -4 }, { 9588, 10, -4 }, { -14712, 10, -4 }, { -51612, 10, -4 }, { 9588, 10, -4 }, { -35412, 10, -4 }, { -6612, 10, -4 }, { -23512, 10, -4 }, { -17312, 10, -4 }, { -23512, 10, -4 }, { 42314, 10, -4 }, { 35411, 10, -4 }, { -59712, 10, -4 }, { 23388, 10, -4 }, { -51612, 10, -4 }, { 55582, 10, -4 }, { 59176, 10, -4 }, { 44204, 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, 9, 9, 10, 12, 13, 14, 15, 16, 17, 22, 24, 25, 26 }, aid2 { 24, 27, 10, 15, 12, 14, 17, 13, 16, 18, 22, 18, 23, 23, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 496, 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 0000000000000001D000001E00100000000C04E19806320482C004408802A95290008208002420 000888818E0CC80E263284B53B873928E4D61198A9879899C28E80000200001000000000040000 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-(o-tolyl)acetyl]amino]methyl]benz amide" }, { 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-(2-methylphenyl)-1-oxoethyl]ami no]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-(2-methylphenyl)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-(2-methylphenyl)acetyl]amino]m ethyl]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-(2-methylphenyl)ethanoylamino]m ethyl]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-(o-tolyl)acetyl]amino]methyl]benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N2O3/c1-16-6-2-3-8-18(16)13-21(25)23-14-17- 7-4-9-19(12-17)22(26)24-15-20-10-5-11-27-20/h2-12H,13-15H2,1H3,(H,23,25)(H,24, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IMIJKMPTYKRRHJ-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 { 29, 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 "362.16304257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1CC(=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 "CC1=CC=CC=C1CC(=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 "362.16304257" } }, count { heavy-atom 27, 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 } } }