Mrv1909 07182220552D          

 36 41  0  0  0  0            999 V2000
    2.8716    1.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    3.0489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    3.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    1.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    2.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -2.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    3.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 35  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 36  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16843

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=CC2=C(C=C1)N(C=N2)C1=CC(=CC(NS(=O)(=O)C2CC2)=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3

> <INCHI_KEY>
ZJFCBQXPTQSTCZ-UHFFFAOYSA-N

> <FORMULA>
C26H21F2N5O2S

> <MOLECULAR_WEIGHT>
505.54

> <EXACT_MASS>
505.138402436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9839081344455027

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97703010066513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2',4'-difluoro-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]-[1,1'-biphenyl]-3-yl}cyclopropanesulfonamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.291935322

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715693898142488

> <JCHEM_PKA_STRONGEST_BASIC>
4.762806044819695

> <JCHEM_POLAR_SURFACE_AREA>
81.81

> <JCHEM_REFRACTIVITY>
153.71269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16843

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ODM-203

$$$$