PC-Compounds ::= { { id { id cid 70311978 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 4, 13, 32, 8, 25, 5, 8, 27, 6, 9, 7, 28, 29, 12, 30, 31, 21, 16, 33, 14, 22, 23, 34, 13, 15, 35, 36, 16, 37, 17, 18, 19, 20, 38, 19, 39, 20, 40, 41, 42, 24, 43, 44, 45, 46, 47, 48, 49, 26, 50, 26, 51, 52 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 27, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 } }, y { { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 113, 10, -2 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 41423, 10, -4 }, { 48326, 10, -4 }, { 156, 10, -2 }, { 294, 10, -2 }, { -487, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 537, 10, -2 }, { 456, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { -6, 10, -2 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { -87, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 8, 14, 14, 15, 15, 17, 18, 21, 24, 25 }, aid2 { 8, 25, 2, 21, 17, 18, 19, 20, 19, 20, 24, 26, 26 } } } } } }, 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 { 514, 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 2 }, { 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 6 }, { 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 '00000371E07B20000000000000000000000000000000000000003C40 8000000000000001C000001E00100000000D28C19E043E8092C81000A803357754008280203102 2008D8A13864980860F2C09591942008609600C8C8071888C08EC0000000000000008000000000 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 "N-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-(4-isopropy lphenyl)acetamide" }, { 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 "N-[1-cyclohexa-1,3-dienyl(2-pyridinyl)methyl]-2-(4-propan- 2-ylphenyl)acetamide" }, { 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 "N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-( 4-propan-2-ylphenyl)acetamide" }, { 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 "N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propa n-2-ylphenyl)acetamide" }, { 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 "N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propa n-2-ylphenyl)ethanamide" }, { 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-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-p-cumenyl-a cetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O/c1-17(2)19-13-11-18(12-14-19)16-22(26)2 5-23(20-8-4-3-5-9-20)21-10-6-7-15-24-21/h3-4,6-8,10-15,17,23H,5,9,16H2,1-2H3,( H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XAEZBJHWGOQASN-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 { 42, 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 "346.204513457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3" }, { 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 { 42, 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 "346.204513457" } }, count { heavy-atom 26, 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 } } }