PC-Compounds ::= { { id { id cid 46360719 }, 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, 64, 65, 66, 67, 68 }, element { o, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 14, 23, 26, 30, 33, 35, 12, 13, 15, 14, 17, 46, 15, 19, 23, 27, 54, 10, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 16, 18, 47, 21, 22, 20, 23, 20, 48, 49, 24, 50, 25, 51, 26, 52, 26, 53, 28, 29, 31, 55, 32, 56, 34, 57, 58, 33, 59, 33, 60, 61, 62, 63, 36, 64, 65, 66, 67, 68 }, order { 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, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 275, 10, -2 }, { -325, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { 725, 10, -2 }, { -525, 10, -2 }, { -675, 10, -2 }, { -625, 10, -2 }, { 825, 10, -2 }, { -775, 10, -2 }, { -825, 10, -2 }, { 156, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 244, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 }, { -437, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { -506, 10, -2 }, { -413, 10, -2 }, { -656, 10, -2 }, { 66674, 10, -4 }, { 73577, 10, -4 }, { -494, 10, -2 }, { -737, 10, -2 }, { 825, 10, -2 }, { 887, 10, -2 }, { 825, 10, -2 }, { -83326, 10, -4 }, { -76423, 10, -4 }, { -77131, 10, -4 }, { -856, 10, -2 }, { -87869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 15, 16, 17, 17, 18, 19, 21, 22, 24, 25, 27, 27, 28, 29, 31, 32 }, aid2 { 15, 19, 16, 18, 21, 22, 20, 20, 24, 25, 26, 26, 28, 29, 31, 32, 33, 33 } } } } } }, 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 { 683, 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000D0CE19A063FF693C81400A802377774008288293522 2009D8213E6CD88C2672C4BD9B863928ECD413C8E9A7B440000A00400000000000000080000000 000000000000000000'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-(4-ethoxyphenyl)-2-[4-[(4-ethoxyphenyl)carbamoyl]-1-pipe ridyl]pyridine-4-carboxamide" }, { 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 "2-[4-[(4-ethoxyanilino)-oxomethyl]-1-piperidinyl]-N-(4-eth oxyphenyl)-4-pyridinecarboxamide" }, { 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-(4-ethoxyphenyl)-2-[4-[(4-ethoxyphenyl)carbamoyl] piperidin-1-yl]pyridine-4-carboxamide" }, { 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-(4-ethoxyphenyl)-2-[4-[(4-ethoxyphenyl)carbamoyl]piperid in-1-yl]pyridine-4-carboxamide" }, { 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-(4-ethoxyphenyl)-2-[4-[(4-ethoxyphenyl)carbamoyl]piperid in-1-yl]pyridine-4-carboxamide" }, { 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-p-phenetyl-2-[4-(p-phenetylcarbamoyl)piperidino]isonicot inamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H32N4O4/c1-3-35-24-9-5-22(6-10-24)30-27(33)20- 14-17-32(18-15-20)26-19-21(13-16-29-26)28(34)31-23-7-11-25(12-8-23)36-4-2/h5-1 3,16,19-20H,3-4,14-15,17-18H2,1-2H3,(H,30,33)(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SIIGRJGDZOGTSH-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 { 41, 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 "488.24235551" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H32N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "488.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=CC(=C3)C(=O)NC4=CC=C (C=C4)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=CC(=C3)C(=O)NC4=CC=C (C=C4)OCC" }, { 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 { 928, 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 "488.24235551" } }, count { heavy-atom 36, 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 } } }