PC-Compound ::= { id { id cid 68819165 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 14, 7, 10, 28, 12, 14, 30, 11, 23, 35, 25, 27, 7, 8, 14, 13, 12, 15, 10, 11, 16, 17, 13, 18, 29, 19, 31, 20, 32, 21, 33, 22, 34, 22, 36, 21, 37, 38, 39, 24, 25, 26, 40, 41, 27, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 14, right 7, rtop 2, rbottom 13, 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, 43 }, conformers { { x { { 5506, 10, -3 }, { 65968, 10, -4 }, { 37899, 10, -4 }, { 65968, 10, -4 }, { 48648, 10, -4 }, { 48648, 10, -4 }, { 57308, 10, -4 }, { 3957, 10, -3 }, { 74629, 10, -4 }, { 74629, 10, -4 }, { 65968, 10, -4 }, { 32892, 10, -4 }, { 57308, 10, -4 }, { 47617, 10, -4 }, { 36464, 10, -4 }, { 83568, 10, -4 }, { 83568, 10, -4 }, { 23107, 10, -4 }, { 26678, 10, -4 }, { 92629, 10, -4 }, { 92629, 10, -4 }, { 2, 10, 0 }, { 57308, 10, -4 }, { 48648, 10, -4 }, { 57308, 10, -4 }, { 39988, 10, -4 }, { 39988, 10, -4 }, { 65968, 10, -4 }, { 51939, 10, -4 }, { 35397, 10, -4 }, { 40604, 10, -4 }, { 83496, 10, -4 }, { 83496, 10, -4 }, { 18966, 10, -4 }, { 71338, 10, -4 }, { 24752, 10, -4 }, { 97986, 10, -4 }, { 97986, 10, -4 }, { 13933, 10, -4 }, { 48648, 10, -4 }, { 62678, 10, -4 }, { 34618, 10, -4 }, { 34618, 10, -4 } }, y { { 3274, 10, -3 }, { 16174, 10, -4 }, { 28153, 10, -4 }, { -13826, 10, -4 }, { -33826, 10, -4 }, { 16174, 10, -4 }, { 11174, 10, -4 }, { 12123, 10, -4 }, { 1174, 10, -4 }, { 11174, 10, -4 }, { -3826, 10, -4 }, { 19566, 10, -4 }, { 1174, 10, -4 }, { 26061, 10, -4 }, { 2618, 10, -4 }, { -4173, 10, -4 }, { 16521, 10, -4 }, { 17504, 10, -4 }, { 555, 10, -4 }, { 966, 10, -4 }, { 11382, 10, -4 }, { 7999, 10, -4 }, { -18826, 10, -4 }, { -13826, 10, -4 }, { -28826, 10, -4 }, { -18826, 10, -4 }, { -28826, 10, -4 }, { 22374, 10, -4 }, { -1926, 10, -4 }, { 33826, 10, -4 }, { -1997, 10, -4 }, { -10372, 10, -4 }, { 2272, 10, -3 }, { 22118, 10, -4 }, { -16926, 10, -4 }, { -5338, 10, -4 }, { -2155, 10, -4 }, { 14503, 10, -4 }, { 672, 10, -3 }, { -7626, 10, -4 }, { -31926, 10, -4 }, { -15726, 10, -4 }, { -31926, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 8, 9, 9, 10, 12, 15, 16, 17, 18, 19, 20, 23, 23, 24, 26 }, aid2 { 25, 27, 7, 12, 15, 10, 16, 17, 18, 19, 20, 21, 22, 22, 21, 24, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 655, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BA0000000000000000000000000000001600000003C6081 00000000005881D000001E00100000000C08C19A043CC092C81000A80235775400828020311220 08D8213874D80860F2C0D591942008609400C8C9471C88808E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(3-pyridylamino)-1H-quinolin-2-ylidene]indolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(3-pyridinylamino)-1H-quinolin-2-ylidene]-1H-indol-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(pyridin-3-ylamino)-1H-quinolin-2-ylidene]-1H-indol-2-o ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(pyridin-3-ylamino)-1H-quinolin-2-ylidene]-1H-indol-2-o ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[4-(3-pyridylamino)-1H-quinolin-2-ylidene]oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H16N4O/c27-22-21(16-8-2-4-10-18(16)26-22)20-12-1 9(24-14-6-5-11-23-13-14)15-7-1-3-9-17(15)25-20/h1-13,24-25H,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MLZYKQBUCOEIPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 352132411, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H16N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35238864, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C2C(=C1)C(=CC(=C3C4=CC=CC=C4NC3=O)N2)NC5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C2C(=C1)C(=CC(=C3C4=CC=CC=C4NC3=O)N2)NC5=CN=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 66, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 352132411, 10, -6 } } }, count { heavy-atom 27, 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 29 } }