Mrv1909 05201914392D          

 41 46  0  0  1  0            999 V2000
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   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    2.9809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14976

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)S(=O)(=O)N1CCC2=CC3=C(C[C@@]2(C1)C(=O)C1=CC(=CC=N1)C(F)(F)F)C=NN3C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

> <INCHI_KEY>
WANIDIGFXJFFEL-SANMLTNESA-N

> <FORMULA>
C27H22F4N6O3S

> <MOLECULAR_WEIGHT>
586.57

> <EXACT_MASS>
586.141022418

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45494293015344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4aR)-1-(4-fluorophenyl)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-1H,4H,4aH,5H,6H,7H,8H-pyrido[3,4-f]indazole-4a-carbonyl]-4-(trifluoromethyl)pyridine

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.335947251666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.369609406995639

> <JCHEM_POLAR_SURFACE_AREA>
102.98000000000002

> <JCHEM_REFRACTIVITY>
154.09169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14976

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Relacorilant

> <SYNONYMS>
CORT125134; Relacorilant

$$$$