PC-Compounds ::= { { id { id cid 56174892 }, 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 }, 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, 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, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 15, 25, 10, 18, 26, 13, 17, 9, 13, 29, 10, 12, 35, 14, 17, 38, 10, 11, 28, 30, 31, 32, 15, 33, 34, 14, 36, 37, 20, 17, 18, 19, 21, 22, 39, 24, 40, 23, 41, 23, 42, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 11, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 98988, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 107078, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 113769, 10, -4 }, { 108769, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 94651, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 108367, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 119935, 10, -4 }, { 111291, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 51433, 10, -4 }, { 26488, 10, -4 }, { -33512, 10, -4 }, { -8512, 10, -4 }, { -18512, 10, -4 }, { 6488, 10, -4 }, { 26488, 10, -4 }, { -18512, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { 6488, 10, -4 }, { 36488, 10, -4 }, { -3512, 10, -4 }, { -8512, 10, -4 }, { 41488, 10, -4 }, { -33512, 10, -4 }, { -23512, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { 3742, 10, -3 }, { -48512, 10, -4 }, { -48512, 10, -4 }, { -53512, 10, -4 }, { 44852, 10, -4 }, { 53512, 10, -4 }, { -38512, 10, -4 }, { -33512, 10, -4 }, { 5288, 10, -4 }, { 9588, 10, -4 }, { 1118, 10, -4 }, { 3388, 10, -4 }, { 11857, 10, -4 }, { 42314, 10, -4 }, { 35411, 10, -4 }, { 23388, 10, -4 }, { -2686, 10, -4 }, { -9589, 10, -4 }, { -21612, 10, -4 }, { -35412, 10, -4 }, { 31356, 10, -4 }, { -51612, 10, -4 }, { -51612, 10, -4 }, { -59712, 10, -4 }, { 44204, 10, -4 }, { 59176, 10, -4 }, { -43262, 10, -4 }, { -43262, 10, -4 }, { -28143, 10, -4 }, { -30412, 10, -4 }, { -38882, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 15, 16, 16, 18, 19, 20, 21, 22, 24 }, aid2 { 15, 25, 11, 20, 18, 19, 21, 22, 24, 23, 23, 25 } } } } } }, charge 0, 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 { 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 5 }, { 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 9 }, { 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 '00000371E07B38000000000000000000000000000001200000003000 0000000000000001C000001E00100000000C2CE19806320682C004408802A95290008208002420 000888818E0CC80E663684B53B973968E6F61198A98798D9228E00000000000800000000000000 100000000000000000'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 "2-ethoxy-N-[2-[[2-(2-furylmethylamino)-1-methyl-2-oxo-ethy l]amino]-2-oxo-ethyl]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 "2-ethoxy-N-[2-[[1-(2-furanylmethylamino)-1-oxopropan-2-yl] amino]-2-oxoethyl]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 "2-ethoxy-N-[2-[[1-(furan-2-ylmethylamino)-1-oxoprop an-2-yl]amino]-2-oxoethyl]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 "2-ethoxy-N-[2-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl ]amino]-2-oxoethyl]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 "2-ethoxy-N-[2-[[1-(furan-2-ylmethylamino)-1-oxidanylidene- propan-2-yl]amino]-2-oxidanylidene-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 "2-ethoxy-N-[2-[[2-(2-furfurylamino)-2-keto-1-methyl-ethyl] amino]-2-keto-ethyl]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/C19H23N3O5/c1-3-26-16-9-5-4-8-15(16)19(25)21-12-1 7(23)22-13(2)18(24)20-11-14-7-6-10-27-14/h4-10,13H,3,11-12H2,1-2H3,(H,20,24)(H ,21,25)(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSTSICUULWDLJY-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 { 12, 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 "373.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NCC(=O)NC(C)C(=O)NCC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NCC(=O)NC(C)C(=O)NCC2=CC=CO2" }, { 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 { 11, 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 "373.16377084" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }