PC-Compounds ::= { { id { id cid 69710968 }, 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, 59, 60, 61, 62, 63 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34 }, aid2 { 10, 14, 31, 33, 32, 8, 14, 38, 10, 11, 39, 32, 59, 60, 9, 10, 35, 16, 17, 12, 36, 37, 15, 20, 14, 19, 40, 41, 18, 42, 23, 43, 24, 44, 21, 27, 25, 26, 22, 45, 22, 32, 46, 28, 47, 28, 48, 29, 49, 30, 50, 51, 52, 53, 54, 31, 55, 31, 56, 34, 57, 58, 61, 62, 63 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 35, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 23291, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 } }, y { { -206, 10, -2 }, { -306, 10, -2 }, { -356, 10, -2 }, { 444, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { 444, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { 144, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { 244, 10, -2 }, { -206, 10, -2 }, { 144, 10, -2 }, { 294, 10, -2 }, { 244, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { 294, 10, -2 }, { -506, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { -356, 10, -2 }, { -144, 10, -2 }, { 477, 10, -4 }, { -6426, 10, -4 }, { -94, 10, -2 }, { -25, 10, -2 }, { -1085, 10, -3 }, { -1085, 10, -3 }, { 113, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 113, 10, -2 }, { 275, 10, -2 }, { -487, 10, -2 }, { -487, 10, -2 }, { -337, 10, -2 }, { -94, 10, -2 }, { 34769, 10, -4 }, { 325, 10, -2 }, { 24031, 10, -4 }, { -568, 10, -2 }, { -418, 10, -2 }, { -175, 10, -2 }, { -2585, 10, -3 }, { -2585, 10, -3 }, { 506, 10, -2 }, { 413, 10, -2 }, { -40969, 10, -4 }, { -387, 10, -2 }, { -30231, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 12, 12, 15, 16, 17, 18, 19, 19, 20, 21, 23, 24, 25, 26, 29, 30 }, aid2 { 10, 16, 17, 15, 20, 18, 23, 24, 21, 25, 26, 22, 22, 28, 28, 29, 30, 31, 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 { 671, 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 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 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00100000000C2CE19806320682C004008802215210008208002420 000888818E0CC80C663284B53B963928E4D61188A98798C8C08EE000020000100000C000040000 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 "4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenyl-acetyl]a mino]methyl]-2-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 "4-[[[2-[[2-(4-ethoxyphenyl)-1-oxoethyl]amino]-1-oxo-2-phen ylethyl]amino]methyl]-2-methylbenzamide" }, { 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 "4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylacetyl]am ino]methyl]-2-methylbenzamide" }, { 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 "4-[[[2-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylacetyl]am ino]methyl]-2-methylbenzamide" }, { 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 "4-[[[2-[2-(4-ethoxyphenyl)ethanoylamino]-2-phenyl-ethanoyl ]amino]methyl]-2-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 "2-methyl-4-[[[2-phenyl-2-[(2-p-phenetylacetyl)amino]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/C27H29N3O4/c1-3-34-22-12-9-19(10-13-22)16-24(31)3 0-25(21-7-5-4-6-8-21)27(33)29-17-20-11-14-23(26(28)32)18(2)15-20/h4-15,25H,3,1 6-17H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VGEFRKGXZPIAAP-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 { 32, 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 "459.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.5" }, { 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=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)NCC3=CC(=C(C=C3) C(=O)N)C" }, { 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=C(C=C1)CC(=O)NC(C2=CC=CC=C2)C(=O)NCC3=CC(=C(C=C3) C(=O)N)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "459.21580641" } }, count { heavy-atom 34, 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 } } }