PC-Compounds ::= { { id { id cid 68741197 }, 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 }, element { 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 12, 26, 7, 8, 12, 9, 10, 14, 14, 22, 26, 27, 59, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 13, 15, 43, 16, 44, 45, 17, 18, 19, 46, 47, 48, 20, 49, 23, 50, 24, 51, 21, 52, 22, 26, 53, 25, 54, 25, 55, 56, 28, 57, 58, 29, 60, 61, 30, 31, 32, 62, 33, 63, 34, 64, 34, 65, 66 }, order { double, double, 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, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 43, 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, 64, 65, 66 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 3732, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 6001, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 } }, y { { -475, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { 25, 10, -2 }, { -625, 10, -2 }, { -625, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -725, 10, -2 }, { -725, 10, -2 }, { -775, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 725, 10, -2 }, { 725, 10, -2 }, { 775, 10, -2 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -413, 10, -2 }, { -3775, 10, -3 }, { -3775, 10, -3 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { -6, 10, -2 }, { -594, 10, -2 }, { -594, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -756, 10, -2 }, { -756, 10, -2 }, { -837, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 294, 10, -2 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 594, 10, -2 }, { 594, 10, -2 }, { 756, 10, -2 }, { 756, 10, -2 }, { 837, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 11, 14, 15, 15, 17, 18, 19, 20, 21, 23, 24, 29, 29, 30, 31, 32, 33 }, aid2 { 14, 22, 13, 17, 18, 19, 20, 23, 24, 21, 22, 25, 25, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 636, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB0000000000000000000000000000000000000003C78 8100000000000001D000001E00100000000D00C19A043FB093C81000A802337774008280293502 2009D8A13864D88860FAC0DD91942188689602C8C9E71889C08E80000000000000000000000000 000000000000000000'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 "6-[4-(2-phenylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)py ridine-3-carboxamide" }, { 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 "6-[4-(1-oxo-2-phenylbutyl)-1-piperazinyl]-N-(2-phenylethyl )-3-pyridinecarboxamide" }, { 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 "6-[4-(2-phenylbutanoyl)piperazin-1-yl]-N-(2-phenyle thyl)pyridine-3-carboxamide" }, { 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 "6-[4-(2-phenylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)py ridine-3-carboxamide" }, { 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 "6-[4-(2-phenylbutanoyl)piperazin-1-yl]-N-(2-phenylethyl)py ridine-3-carboxamide" }, { 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 "N-phenethyl-6-[4-(2-phenylbutanoyl)piperazino]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H32N4O2/c1-2-25(23-11-7-4-8-12-23)28(34)32-19- 17-31(18-20-32)26-14-13-24(21-30-26)27(33)29-16-15-22-9-5-3-6-10-22/h3-14,21,2 5H,2,15-20H2,1H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CRPHQIIRNUZYIJ-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 { 43, 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 "456.25252628" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H32N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCC4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCC4=CC= CC=C4" }, { 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 { 655, 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 "456.25252628" } }, 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 } } }