PC-Compound ::= { id { id cid 9584529 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 14, 16, 4, 17, 39, 20, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 13, 12, 13, 14, 12, 16, 17, 33, 34, 18, 19, 20, 35, 21, 36, 22, 37, 38, 23, 40, 23, 41, 42 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 20, rtop 15, rbottom 38, parity same, 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 { { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 } }, y { { 125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { -44, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { 637, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 11, 15, 15, 18, 19, 21, 22 }, aid2 { 14, 16, 12, 14, 12, 16, 18, 19, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 454, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B20000000000000000000000000000000000000003C4000 00000000000001C000001E00180000000C00C19A043E80926A1000E81231775408928020350020 1AD8212844D80820FAC0D591842188608800C8C9C71881000E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(E)-benzylideneamino]-5-hex-1-ynyl-pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hex-1-ynyl-N-[(E)-(phenylmethylene)amino]-3-pyridinecarbox amide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(E)-benzylideneamino]-5-hex-1-ynylpyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hex-1-ynyl-N-[(E)-(phenylmethylidene)amino]pyridine-3-carb oxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(E)-benzalamino]-5-hex-1-ynyl-nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H19N3O/c1-2-3-4-6-11-17-12-18(15-20-13-17)19(23) 22-21-14-16-9-7-5-8-10-16/h5,7-10,12-15H,2-4H2,1H3,(H,22,23)/b21-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VMKYSWIFBXIYGX-KGENOOAVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 305152812, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H19N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30537366, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC#CC1=CC(=CN=C1)C(=O)NN=CC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC#CC1=CC(=CN=C1)C(=O)N/N=C/C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 544, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 305152812, 10, -6 } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }