Mrv1652301121721422D          

 22 23  0  0  1  0            999 V2000
    0.0828    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    3.2478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -0.3323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -0.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4443   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -1.3428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
 10  3  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002092

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.FC1=C(C=CC(=C1)C#N)[C@H]1CCC2=CN=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1

> <INCHI_KEY>
FMCPYRDGUZBOJZ-BTQNPOSSSA-N

> <FORMULA>
C13H13FN3O4P

> <MOLECULAR_WEIGHT>
325.236

> <EXACT_MASS>
325.062771072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
22.560779511696722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(5R)-5H,6H,7H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile; phosphoric acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1100410056666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.147826327500573

> <JCHEM_POLAR_SURFACE_AREA>
41.61

> <JCHEM_REFRACTIVITY>
62.07240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(5R)-5H,6H,7H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile; phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002092

> <NAME>
Osilodrostat phosphate

> <DRUG_DRUGBANK_ID>
DB11837

> <DRUG_NAME>
Osilodrostat

> <CAS_NUMBER>
1315449-72-9

> <UNII>
Y6581YAW9V

$$$$