PC-Compounds ::= { { id { id cid 58169006 }, 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, 69, 70 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 26, 34, 35, 11, 12, 14, 13, 16, 46, 14, 18, 26, 29, 61, 9, 10, 13, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 17, 47, 19, 20, 21, 26, 21, 48, 24, 49, 25, 50, 51, 23, 24, 25, 27, 28, 52, 53, 54, 55, 56, 57, 58, 59, 60, 30, 31, 32, 62, 33, 63, 34, 64, 34, 65, 36, 66, 67, 68, 69, 70 }, order { double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 69, 70 }, conformers { { x { { 71962, 10, -4 }, { 54641, 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 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 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 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 325, 10, -2 }, { -275, 10, -2 }, { -625, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -325, 10, -2 }, { 625, 10, -2 }, { 725, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -325, 10, -2 }, { 775, 10, -2 }, { 775, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { -575, 10, -2 }, { -725, 10, -2 }, { -775, 10, -2 }, { 206, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 294, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -387, 10, -2 }, { 694, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 }, { 72131, 10, -4 }, { 806, 10, -2 }, { 82869, 10, -4 }, { 82869, 10, -4 }, { 806, 10, -2 }, { 72131, 10, -4 }, { -456, 10, -2 }, { -363, 10, -2 }, { -606, 10, -2 }, { -444, 10, -2 }, { -687, 10, -2 }, { -78326, 10, -4 }, { -71423, 10, -4 }, { -72131, 10, -4 }, { -806, 10, -2 }, { -82869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 15, 16, 16, 17, 18, 19, 20, 22, 22, 29, 29, 30, 31, 32, 33 }, aid2 { 14, 18, 15, 17, 19, 20, 21, 21, 24, 25, 24, 25, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 693, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000D0CE19A063FF693C81400A802377774008288293522 2009D8213E6CD88C2672C4BD9B863928ECD413C8E9A7B4C0C00E88400000000000001080000000 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-isopropylphenyl)carbamoyl]-1-p iperidyl]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 "N-(4-ethoxyphenyl)-2-[4-[oxo-(4-propan-2-ylanilino)methyl] -1-piperidinyl]-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-propan-2-ylphenyl)carba moyl]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-propan-2-ylphenyl)carbamoyl]pi peridin-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-propan-2-ylphenyl)carbamoyl]pi peridin-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 "2-[4-(p-cumenylcarbamoyl)piperidino]-N-p-phenetyl-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/C29H34N4O3/c1-4-36-26-11-9-25(10-12-26)32-29(35)2 3-13-16-30-27(19-23)33-17-14-22(15-18-33)28(34)31-24-7-5-21(6-8-24)20(2)3/h5-1 3,16,19-20,22H,4,14-15,17-18H2,1-3H3,(H,31,34)(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MPLIUFOQLILQEK-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 { 49, 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 "486.26309096" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H34N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.6" }, { 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)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=C (C=C4)C(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 "CCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCC(CC3)C(=O)NC4=CC=C (C=C4)C(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 { 836, 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 "486.26309096" } }, 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 } } }