PC-Compounds ::= { { id { id cid 7303054 }, 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 { br, o, o, o, n, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 21, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 20, 19, 21, 10, 18, 24, 6, 10, 11, 9, 22, 9, 10, 12, 16, 15, 25, 26, 13, 27, 14, 17, 18, 28, 22, 29, 30, 31, 32, 33, 20, 34, 19, 20, 23, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, double, single, single, single, single, single, double, triple, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 12, rtop 27, rbottom 13, parity opposite, 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 { { 63301, 10, -4 }, { 45981, 10, -4 }, { 65856, 10, -4 }, { 2866, 10, -3 }, { 70468, 10, -4 }, { 65468, 10, -4 }, { 106181, 10, -4 }, { 54641, 10, -4 }, { 55686, 10, -4 }, { 63776, 10, -4 }, { 80413, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 86291, 10, -4 }, { 48255, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 96236, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 78704, 10, -4 }, { 85986, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 88, 10, -1 }, { 80718, 10, -4 }, { 52404, 10, -4 }, { 43647, 10, -4 }, { 44106, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -13318, 10, -4 }, { -23318, 10, -4 }, { 7833, 10, -4 }, { -13318, 10, -4 }, { 25046, 10, -4 }, { 33706, 10, -4 }, { 3, 10, 0 }, { 21682, 10, -4 }, { 31627, 10, -4 }, { 17614, 10, -4 }, { 24, 10, -1 }, { 16682, 10, -4 }, { 6682, 10, -4 }, { 1682, 10, -4 }, { 32091, 10, -4 }, { 38318, 10, -4 }, { 1682, 10, -4 }, { -8318, 10, -4 }, { -13318, 10, -4 }, { -8318, 10, -4 }, { -28318, 10, -4 }, { 31045, 10, -4 }, { -38318, 10, -4 }, { -8318, 10, -4 }, { 18041, 10, -4 }, { 21283, 10, -4 }, { 19782, 10, -4 }, { 4782, 10, -4 }, { 3805, 10, -3 }, { 34809, 10, -4 }, { 42926, 10, -4 }, { 42467, 10, -4 }, { 33711, 10, -4 }, { 4782, 10, -4 }, { -22492, 10, -4 }, { -29395, 10, -4 }, { -38318, 10, -4 }, { -44518, 10, -4 }, { -38318, 10, -4 }, { -2949, 10, -4 }, { -5218, 10, -4 }, { -13688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 17, 18, 19 }, aid2 { 14, 17, 18, 20, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 581, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B30000010000000000000000000000001000000003000 00000000000000010000001E0048000001AC0CE19806320682000400B807217210009208002020 041288013E88F80DA63284B11A863822A4CE118AAB9780C0100E20000110800044004000022100 008800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-3 -methyl-5-oxo-pyrazol-1-yl]propanenitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]- 3-methyl-5-oxo-1-pyrazolyl]propanenitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl idene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]- 3-methyl-5-oxopyrazol-1-yl]propanenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-[(3-bromanyl-4-ethoxy-5-methoxy-phenyl)methylide ne]-3-methyl-5-oxidanylidene-pyrazol-1-yl]propanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[(4Z)-4-(3-bromo-4-ethoxy-5-methoxy-benzylidene)-5-keto- 3-methyl-2-pyrazolin-1-yl]propionitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18BrN3O3/c1-4-24-16-14(18)9-12(10-15(16)23-3) 8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JUOJBNSPGXXVAB-JYRVWZFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.05315" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18BrN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "392.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1Br)C=C2C(=NN(C2=O)CCC#N)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1Br)/C=C\2/C(=NN(C2=O)CCC#N)C)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 749, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.05315" } }, count { heavy-atom 24, 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 1 } } }