PC-Compounds ::= { { id { id cid 68051907 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 6, 10, 32, 14, 16, 5, 7, 26, 27, 6, 9, 28, 29, 12, 30, 31, 10, 11, 33, 34, 15, 35, 13, 16, 19, 36, 17, 37, 17, 18, 38, 39, 40, 41, 42, 20, 21, 22, 43, 23, 44, 24, 45, 46, 47, 48, 25, 49, 25, 50, 51 }, order { double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 4, lbottom 6, right 9, rtop 15, rbottom 35, parity same, type planar }, planar { left 12, ltop 7, lbottom 36, right 19, rtop 43, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 89282, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 115263, 10, -4 }, { 109893, 10, -4 }, { 54641, 10, -4 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 129292, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 130123, 10, -4 }, { 123923, 10, -4 }, { 117723, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -175, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -1225, 10, -3 }, { -1225, 10, -3 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { 37, 10, -2 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { -137, 10, -2 }, { 256, 10, -2 }, { 37, 10, -2 }, { -7869, 10, -4 }, { 6, 10, -2 }, { 2869, 10, -4 }, { -206, 10, -2 }, { -44, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { -113, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 }, { -437, 10, -2 }, { -194, 10, -2 }, { -356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 11, 13, 14, 18, 18, 20, 21, 23, 24 }, aid2 { 14, 16, 13, 16, 17, 17, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 449, 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 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 '00000371E07B20000000000000000000000000000000000000003C40 0000000000000001C000001E00100000000C08C19E043E8092C81000A803357754008280203102 2008D8A13864980820F2C09591842008609600C8C8071C88C08E00000000000000000000000000 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-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)a cetamide" }, { 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-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridinyl )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-[(E,2E)-2-ethylidenehept-5-enyl]-2- (6-phenylpyridin-3-yl)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-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl )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-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl )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-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)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/C22H26N2O/c1-3-5-7-10-18(4-2)16-24-22(25)15-19-13 -14-21(23-17-19)20-11-8-6-9-12-20/h3-6,8-9,11-14,17H,7,10,15-16H2,1-2H3,(H,24, 25)/b5-3+,18-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMSHJKVHIXOJAC-QAABFAOLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "334.204513457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CCCC(=CC)CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C=C/CC/C(=C\C)/CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2" }, { 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 "334.204513457" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }