PC-Compound ::= { id { id cid 3557348 }, 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 }, element { cl, cl, cl, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 29, 30, 30, 31, 32, 32 }, aid2 { 29, 31, 33, 26, 27, 28, 7, 12, 14, 10, 9, 17, 28, 48, 11, 13, 12, 17, 34, 15, 16, 18, 19, 20, 35, 21, 36, 37, 22, 38, 23, 39, 24, 40, 24, 41, 25, 42, 25, 43, 44, 45, 28, 46, 47, 29, 30, 32, 31, 49, 33, 33, 50 }, order { single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 8, ltop -1, lbottom 9, right 17, rtop 11, rbottom 37, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71391, 10, -4 }, { 63301, 10, -4 }, { 55211, 10, -4 }, { 80902, 10, -4 }, { 52423, 10, -4 }, { 82981, 10, -4 }, { 88334, 10, -4 }, { 63301, 10, -4 }, { 56491, 10, -4 }, { 42478, 10, -4 }, { 92492, 10, -4 }, { 97844, 10, -4 }, { 50613, 10, -4 }, { 366, 10, -2 }, { 99923, 10, -4 }, { 40668, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 49315, 10, -4 }, { 78374, 10, -4 }, { 87044, 10, -4 }, { 68671, 10, -4 }, { 62657, 10, -4 }, { 39956, 10, -4 }, { 93781, 10, -4 }, { 102452, 10, -4 }, { 53135, 10, -4 }, { 30434, 10, -4 }, { 10582, 10, -3 }, { 37023, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 } }, y { { -32852, 10, -4 }, { -52852, 10, -4 }, { -62852, 10, -4 }, { -22852, 10, -4 }, { -2852, 10, -4 }, { 37536, 10, -4 }, { 37536, 10, -4 }, { 7148, 10, -4 }, { -2852, 10, -4 }, { 28026, 10, -4 }, { 22148, 10, -4 }, { 28026, 10, -4 }, { 24936, 10, -4 }, { 45626, 10, -4 }, { 15154, 10, -4 }, { 31627, 10, -4 }, { 12148, 10, -4 }, { 54762, 10, -4 }, { 44581, 10, -4 }, { 12064, 10, -4 }, { 28537, 10, -4 }, { 62852, 10, -4 }, { 52671, 10, -4 }, { 18755, 10, -4 }, { 61807, 10, -4 }, { -17852, 10, -4 }, { -32852, 10, -4 }, { -7852, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { -47852, 10, -4 }, { -47852, 10, -4 }, { -52852, 10, -4 }, { 2611, 10, -3 }, { 11006, 10, -4 }, { 37691, 10, -4 }, { 9048, 10, -4 }, { 5541, 10, -3 }, { 38917, 10, -4 }, { 5999, 10, -4 }, { 32685, 10, -4 }, { 68516, 10, -4 }, { 52023, 10, -4 }, { 16839, 10, -4 }, { 66823, 10, -4 }, { -23678, 10, -4 }, { -16776, 10, -4 }, { -5952, 10, -4 }, { -34752, 10, -4 }, { -50952, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 10, 11, 13, 13, 14, 14, 15, 16, 18, 19, 20, 21, 22, 23, 27, 27, 29, 30, 31, 32 }, aid2 { 7, 12, 10, 17, 11, 12, 15, 16, 18, 19, 20, 21, 22, 23, 24, 24, 25, 25, 29, 30, 32, 31, 33, 33 } } } } } }, 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 { 658, 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 '00000371E07BB0000600000000000000000000000001600000003060C0 00000000000001D400001E02180000000C0EE19E263CC6926A0400AA0335775402920C2031A740 1A9A606E6F980E26E3C5F3DF87BC28E4D811C8E80790C0C00E0020100100800804004020020100 1008000000000000'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-[(1,3-diphenylpyrazol-4-yl)methyleneamino]-2-(2,4,5-trichl orophenoxy)acetamide" }, { 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-[(1,3-diphenyl-4-pyrazolyl)methylideneamino]-2-(2,4,5-tric hlorophenoxy)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-(2,4,5-tric hlorophenoxy)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-[2,4,5-tris (chloranyl)phenoxy]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1,3-diphenylpyrazol-4-yl)methyleneamino]-2-(2,4,5-trichl orophenoxy)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H17Cl3N4O2/c25-19-11-21(27)22(12-20(19)26)33-15- 23(32)29-28-13-17-14-31(18-9-5-2-6-10-18)30-24(17)16-7-3-1-4-8-16/h1-14H,15H2, (H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BEZBEQIOVPJJSJ-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 { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 498041709, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H17Cl3N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 49977638, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl)C4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)COC3=CC(=C(C=C3Cl)Cl)Cl)C4=C C=CC=C4" }, { 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 { 685, 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 { 498041709, 10, -6 } } }, count { heavy-atom 33, 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 2 } }