Mrv1652310211603322D          

 31 34  0  0  0  0            999 V2000
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    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.7232    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 27 28  1  0  0  0  0
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  6 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12949

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)C2=CC(F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)

> <INCHI_KEY>
AGMOFKKOVMRGAK-UHFFFAOYSA-N

> <FORMULA>
C23H32FN3O4

> <MOLECULAR_WEIGHT>
433.524

> <EXACT_MASS>
433.237684685

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.466495303230985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-N-({1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indole-1-carboxamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5151412179999992

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.450354662354087

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.233867477142827

> <JCHEM_PKA_STRONGEST_BASIC>
9.617426900965802

> <JCHEM_POLAR_SURFACE_AREA>
82.11000000000001

> <JCHEM_REFRACTIVITY>
115.16179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-N-({1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl}methyl)-3,3-dimethyl-2-oxoindole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12949

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03382792

$$$$