6404613
  -OEChem-05221307392D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660   -0.8770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -1.2430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    0.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6404613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHwQYAAAACAyB0hCz95LABAqiACZiYHDaDAJhKhAdmDg2bJiMJuLkuZuEsCh02BPI6CewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]pyridazin-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-3-pyridazinamine

> <PUBCHEM_IUPAC_NAME>
6-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]pyridazin-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfonyl-N-[4-(trifluoromethyloxy)phenyl]pyridazin-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-mesylpyridazin-3-yl)-[4-(trifluoromethoxy)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10F3N3O3S/c1-22(19,20)11-7-6-10(17-18-11)16-8-2-4-9(5-3-8)21-12(13,14)15/h2-7H,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GPOYYEYUVLCFHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
333.039497

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.28631

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=NN=C(C=C1)NC2=CC=C(C=C2)OC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=NN=C(C=C1)NC2=CC=C(C=C2)OC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.039497

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
12  16  8
12  17  8
13  15  8
14  15  8
16  20  8
17  21  8
19  20  8
19  21  8
9  10  8
9  11  8

$$$$