566
  Mrv0541 02241213142D          

 22 24  0  0  0  0            999 V2000
    2.8545   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0047    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  6  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07155

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
BVUSHGJZBZMDML-ZDUSSCGKSA-N

> <FORMULA>
C17H22N2O2

> <MOLECULAR_WEIGHT>
286.3688

> <EXACT_MASS>
286.168127958

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0274547152026902e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
31.61228238855209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.25629117

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.95760123009887

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1242796033833333

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
82.532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE

$$$$