data_ZAR
# 
_chem_comp.id                                    ZAR 
_chem_comp.name                                  6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        268.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZAR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1MKD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ZAR O1   O1   O 0 1 N N N 44.241 5.307 116.097 -0.474 0.086  5.908  O1   ZAR 1  
ZAR C2   C2   C 0 1 Y N N 44.340 5.575 117.281 -0.416 0.036  4.690  C2   ZAR 2  
ZAR N3   N3   N 0 1 Y N N 44.420 4.556 118.230 0.568  0.676  4.032  N3   ZAR 3  
ZAR N4   N4   N 0 1 Y N N 44.535 4.871 119.595 0.658  0.643  2.751  N4   ZAR 4  
ZAR C5   C5   C 0 1 Y N N 44.575 6.082 120.054 -0.200 -0.010 2.005  C5   ZAR 5  
ZAR C6   C6   C 0 1 Y N N 44.491 7.221 119.052 -1.275 -0.710 2.601  C6   ZAR 6  
ZAR C7   C7   C 0 1 Y N N 44.377 7.008 117.721 -1.382 -0.691 3.960  C7   ZAR 7  
ZAR C8   C8   C 0 1 Y N N 44.691 6.246 121.406 -0.045 -0.011 0.530  C8   ZAR 8  
ZAR C9   C9   C 0 1 Y N N 44.753 5.107 122.286 1.222  -0.116 -0.039 C9   ZAR 9  
ZAR C10  C10  C 0 1 Y N N 44.875 5.254 123.705 1.362  -0.117 -1.415 C10  ZAR 10 
ZAR C11  C11  C 0 1 Y N N 44.938 6.561 124.282 0.237  -0.009 -2.228 C11  ZAR 11 
ZAR C12  C12  C 0 1 Y N N 44.877 7.701 123.413 -1.024 0.088  -1.661 C12  ZAR 12 
ZAR C13  C13  C 0 1 Y N N 44.753 7.540 122.014 -1.168 0.091  -0.289 C13  ZAR 13 
ZAR C14  C14  C 0 1 N N N 45.166 7.787 126.507 -0.939 0.099  -4.130 C14  ZAR 14 
ZAR O15  O15  O 0 1 N N N 45.064 6.648 125.651 0.375  -0.010 -3.581 O15  ZAR 15 
ZAR F16  F16  F 0 1 N N N 46.311 8.522 126.197 -1.713 -0.987 -3.709 F16  ZAR 16 
ZAR F17  F17  F 0 1 N N N 44.077 8.630 126.389 -1.529 1.289  -3.693 F17  ZAR 17 
ZAR O18  O18  O 0 1 N N N 44.934 4.179 124.549 2.598  -0.218 -1.973 O18  ZAR 18 
ZAR C19  C19  C 0 1 N N N 44.891 2.796 124.210 3.532  -0.306 -0.895 C19  ZAR 19 
ZAR HN3  HN3  H 0 1 N N N 44.395 3.583 117.926 1.229  1.174  4.538  HN3  ZAR 20 
ZAR H6   H6   H 0 1 N N N 44.515 8.293 119.313 -1.987 -1.251 1.997  H6   ZAR 21 
ZAR H7   H7   H 0 1 N N N 44.321 7.898 117.071 -2.182 -1.213 4.463  H7   ZAR 22 
ZAR H9   H9   H 0 1 N N N 44.706 4.091 121.860 2.094  -0.196 0.593  H9   ZAR 23 
ZAR H12  H12  H 0 1 N N N 44.926 8.722 123.829 -1.895 0.168  -2.295 H12  ZAR 24 
ZAR H13  H13  H 0 1 N N N 44.704 8.444 121.383 -2.151 0.171  0.149  H13  ZAR 25 
ZAR H14  H14  H 0 1 N N N 45.211 7.397 127.551 -0.879 0.102  -5.219 H14  ZAR 26 
ZAR H191 1H19 H 0 0 N N N 45.707 2.641 123.466 4.542  -0.389 -1.295 H191 ZAR 27 
ZAR H192 2H19 H 0 0 N N N 44.939 1.920 124.898 3.459  0.588  -0.277 H192 ZAR 28 
ZAR H193 3H19 H 0 0 N N N 43.960 2.660 123.611 3.307  -1.185 -0.290 H193 ZAR 29 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ZAR O1  C2   DOUB N N 1  
ZAR C2  N3   SING Y N 2  
ZAR C2  C7   SING Y N 3  
ZAR N3  N4   SING Y N 4  
ZAR N3  HN3  SING N N 5  
ZAR N4  C5   DOUB Y N 6  
ZAR C5  C6   SING Y N 7  
ZAR C5  C8   SING N N 8  
ZAR C6  C7   DOUB Y N 9  
ZAR C6  H6   SING N N 10 
ZAR C7  H7   SING N N 11 
ZAR C8  C9   DOUB Y N 12 
ZAR C8  C13  SING Y N 13 
ZAR C9  C10  SING Y N 14 
ZAR C9  H9   SING N N 15 
ZAR C10 C11  DOUB Y N 16 
ZAR C10 O18  SING N N 17 
ZAR C11 C12  SING Y N 18 
ZAR C11 O15  SING N N 19 
ZAR C12 C13  DOUB Y N 20 
ZAR C12 H12  SING N N 21 
ZAR C13 H13  SING N N 22 
ZAR C14 O15  SING N N 23 
ZAR C14 F16  SING N N 24 
ZAR C14 F17  SING N N 25 
ZAR C14 H14  SING N N 26 
ZAR O18 C19  SING N N 27 
ZAR C19 H191 SING N N 28 
ZAR C19 H192 SING N N 29 
ZAR C19 H193 SING N N 30 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ZAR SMILES           ACDLabs              10.04 O=C1C=CC(=NN1)c2cc(OC)c(OC(F)F)cc2                                                                       
ZAR InChI            InChI                1.02b InChI=1/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)/f/h16H 
ZAR InChIKey         InChI                1.02b HJMQDJPMQIHLPB-WYUMXYHSCM                                                                                
ZAR SMILES_CANONICAL CACTVS               3.341 COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2                                                                         
ZAR SMILES           CACTVS               3.341 COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2                                                                         
ZAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2                                                                         
ZAR SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ZAR "SYSTEMATIC NAME" ACDLabs              10.04 6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one  
ZAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[4-(difluoromethoxy)-3-methoxy-phenyl]-2H-pyridazin-3-one 
# 
