PC-Compound ::= { id { id cid 6830799 }, 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, 53 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 12, 17, 22, 20, 7, 9, 12, 6, 13, 20, 43, 8, 29, 30, 10, 31, 32, 11, 15, 14, 33, 34, 13, 16, 13, 19, 35, 36, 18, 37, 17, 38, 18, 39, 40, 41, 42, 21, 23, 24, 44, 45, 46, 26, 47, 27, 48, 26, 27, 28, 49, 50, 51, 52, 53 }, order { double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 13, rtop 11, rbottom 12, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 79939, 10, -4 }, { 2866, 10, -3 }, { 73423, 10, -4 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 76995, 10, -4 }, { 6721, 10, -3 }, { 76995, 10, -4 }, { 54641, 10, -4 }, { 80102, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 89887, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92993, 10, -4 }, { 80102, 10, -4 }, { 89887, 10, -4 }, { 2, 10, 0 }, { 96565, 10, -4 }, { 92993, 10, -4 }, { 109457, 10, -4 }, { 10635, 10, -3 }, { 102778, 10, -4 }, { 119242, 10, -4 }, { 61072, 10, -4 }, { 67004, 10, -4 }, { 83133, 10, -4 }, { 77201, 10, -4 }, { 73963, 10, -4 }, { 79896, 10, -4 }, { 96025, 10, -4 }, { 90092, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 871, 10, -2 }, { 94919, 10, -4 }, { 98886, 10, -4 }, { 81136, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 94639, 10, -4 }, { 88853, 10, -4 }, { 110491, 10, -4 }, { 104704, 10, -4 }, { 12052, 10, -3 }, { 125308, 10, -4 }, { 117963, 10, -4 } }, y { { -1031, 10, -4 }, { 8969, 10, -4 }, { 35532, 10, -4 }, { -9078, 10, -4 }, { 16521, 10, -4 }, { 18584, 10, -4 }, { -18584, 10, -4 }, { -20646, 10, -4 }, { -6031, 10, -4 }, { -30151, 10, -4 }, { 3969, 10, -4 }, { -1031, 10, -4 }, { 7016, 10, -4 }, { -32213, 10, -4 }, { -11031, 10, -4 }, { 8969, 10, -4 }, { 3969, 10, -4 }, { -6031, 10, -4 }, { -41718, 10, -4 }, { 28089, 10, -4 }, { 30151, 10, -4 }, { 3969, 10, -4 }, { 22708, 10, -4 }, { 39656, 10, -4 }, { 34275, 10, -4 }, { 2477, 10, -3 }, { 41718, 10, -4 }, { 36338, 10, -4 }, { -19457, 10, -4 }, { -2478, 10, -3 }, { -19772, 10, -4 }, { -14449, 10, -4 }, { -31024, 10, -4 }, { -36348, 10, -4 }, { -3134, 10, -3 }, { -26017, 10, -4 }, { -17231, 10, -4 }, { 15169, 10, -4 }, { -9131, 10, -4 }, { -43644, 10, -4 }, { -47612, 10, -4 }, { -39792, 10, -4 }, { 13969, 10, -4 }, { 9338, 10, -4 }, { 869, 10, -4 }, { -14, 10, -2 }, { 16815, 10, -4 }, { 44271, 10, -4 }, { 20156, 10, -4 }, { 47612, 10, -4 }, { 30271, 10, -4 }, { 37616, 10, -4 }, { 42404, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 9, 9, 11, 15, 16, 17, 21, 21, 23, 24, 25, 25 }, aid2 { 13, 11, 15, 16, 18, 17, 18, 23, 24, 26, 27, 26, 27 } } } } } }, 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 { 584, 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 4 }, { 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 7 }, { 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 '00000371E07B3000000000000000000000000000000160000000306000 000000000058014000001E00180000000C0CC1980632C683620400A80325725000920800252200 1A88012E6CD80C26B2C4B59B84312864CE11C8E987BCDCB2CE4040010000020000808002000004 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-[(5-methoxy-2-oxo-1-pentyl-indolin-3-ylidene)amino]-4-meth yl-benzamide" }, { 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 "N-[(5-methoxy-2-oxo-1-pentyl-3-indolylidene)amino]-4-methylb enzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(5-methoxy-2-oxo-1-pentylindol-3-ylidene)amino]-4-methylb enzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(5-methoxy-2-oxidanylidene-1-pentyl-indol-3-ylidene)amino ]-4-methyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1-amyl-2-keto-5-methoxy-indolin-3-ylidene)amino]-4-methy l-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H25N3O3/c1-4-5-6-13-25-19-12-11-17(28-3)14-18(19 )20(22(25)27)23-24-21(26)16-9-7-15(2)8-10-16/h7-12,14H,4-6,13H2,1-3H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OLBUOVZVWRREQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 5, 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 { 379189592, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H25N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3794522, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)C3=CC=C(C=C3)C)C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCN1C2=C(C=C(C=C2)OC)C(=NNC(=O)C3=CC=C(C=C3)C)C1=O" }, { 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 { 71, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 379189592, 10, -6 } } }, count { heavy-atom 28, 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 11 } }