Mrv1652310201623442D          

 29 32  0  0  0  0            999 V2000
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    8.5354    0.0000 F   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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12260

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2CCN(CC2)C(=O)C(=O)NC2=CC=C3NC(=O)OC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)

> <INCHI_KEY>
GKGRZLGAQZPEHO-UHFFFAOYSA-N

> <FORMULA>
C21H20FN3O4

> <MOLECULAR_WEIGHT>
397.406

> <EXACT_MASS>
397.143784299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.05351266863923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxo-N-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)acetamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.027800450666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.426518307064763

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509949915056461

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961658850496793

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
106.14070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radiprodil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12260

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Radiprodil

> <SYNONYMS>
Radiprodil

$$$$