PC-Compounds ::= { { id { id cid 4824193 }, 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 }, 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, 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, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 5, 7, 28, 20, 24, 6, 7, 25, 26, 9, 10, 12, 13, 9, 11, 15, 27, 14, 29, 14, 30, 16, 31, 17, 32, 33, 19, 34, 18, 35, 18, 36, 37, 20, 38, 21, 22, 39, 23, 40, 24, 41, 42 }, order { double, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 34, right 19, rtop 20, rbottom 38, parity any, 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 }, conformers { { x { { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 49272, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 77331, 10, -4 }, { 40611, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 125, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 6, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { -156, 10, -2 }, { -144, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { -306, 10, -2 }, { -213, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 8, 8, 10, 11, 12, 13, 15, 16, 17, 20, 21, 22, 23 }, aid2 { 20, 24, 9, 10, 12, 13, 9, 11, 14, 14, 16, 17, 19, 18, 18, 21, 22, 23, 24 } } } } } }, 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 { 414, 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 5 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19E043CC092C81000A803357754008280203102 2008D8213864980820F2C09591842008609400C8C8071888808E00000040000000000000008000 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 "2-phenyl-N-[3-[2-(2-pyridyl)vinyl]phenyl]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 "2-phenyl-N-[3-[2-(2-pyridinyl)ethenyl]phenyl]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 "2-phenyl-N-[3-(2-pyridin-2-ylethenyl)phenyl]acetami de" }, { 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 "2-phenyl-N-[3-(2-pyridin-2-ylethenyl)phenyl]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 "2-phenyl-N-[3-(2-pyridin-2-ylethenyl)phenyl]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 "2-phenyl-N-[3-[2-(2-pyridyl)vinyl]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N2O/c24-21(16-17-7-2-1-3-8-17)23-20-11-6-9- 18(15-20)12-13-19-10-4-5-14-22-19/h1-15H,16H2,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WFMDWNCDVKQNRN-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 { 39, 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 "314.141913202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C=CC3=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 "C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C=CC3=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 "314.141913202" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }