PC-Compounds ::= { { id { id cid 55869458 }, 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, 53, 54, 55, 56, 57, 58 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 14, 21, 25, 8, 21, 41, 19, 25, 52, 7, 8, 29, 30, 12, 13, 31, 32, 10, 11, 33, 34, 35, 36, 23, 37, 38, 15, 39, 16, 40, 15, 16, 42, 43, 20, 22, 27, 22, 24, 25, 21, 44, 45, 26, 28, 46, 47, 48, 49, 26, 50, 51, 53, 54, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 97942, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 108723, 10, -4 }, { 112708, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 49272, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 23291, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 } }, y { { 375, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { -575, 10, -2 }, { -75, 10, -2 }, { -425, 10, -2 }, { 675, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { -675, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 46674, 10, -4 }, { 53577, 10, -4 }, { 53326, 10, -4 }, { 46423, 10, -4 }, { 68326, 10, -4 }, { 61423, 10, -4 }, { 113, 10, -2 }, { 356, 10, -2 }, { 56, 10, -2 }, { 194, 10, -2 }, { 437, 10, -2 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -394, 10, -2 }, { 62131, 10, -4 }, { 706, 10, -2 }, { 72869, 10, -4 }, { -394, 10, -2 }, { -556, 10, -2 }, { -256, 10, -2 }, { -52131, 10, -4 }, { -606, 10, -2 }, { -62869, 10, -4 }, { -675, 10, -2 }, { -737, 10, -2 }, { -675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 13, 14, 14, 17, 17, 18, 18, 20, 24 }, aid2 { 12, 13, 15, 16, 15, 16, 20, 22, 22, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 475, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003060 00000000000000014000001E00100000000C04E19806320682C004008802215210008208002420 000888818E0CC80C663284B53B963928E4D61188A98798C8C08EE000020000100000C000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxo-ethyl]-3,4-dimet hyl-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimeth ylbenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4 -dimethylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimeth ylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] -3,4-dimethyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-[2-(4-butoxyphenyl)ethylamino]-2-keto-ethyl]-3,4-dime thyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H30N2O3/c1-4-5-14-28-21-10-7-19(8-11-21)12-13- 24-22(26)16-25-23(27)20-9-6-17(2)18(3)15-20/h6-11,15H,4-5,12-14,16H2,1-3H3,(H, 24,26)(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AORNSLOOKRTOSR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCOC1=CC=C(C=C1)CCNC(=O)CNC(=O)C2=CC(=C(C=C2)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCOC1=CC=C(C=C1)CCNC(=O)CNC(=O)C2=CC(=C(C=C2)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 674, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.22564282" } }, 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 } } }