468
  Mrv0541 02241213112D          

 24 26  0  0  0  0            999 V2000
    4.1437    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    2.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    3.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    2.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    5.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    4.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    3.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07090

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
NJNMAZNXKKBTPS-ZDUSSCGKSA-N

> <FORMULA>
C18H23ClN2O2

> <MOLECULAR_WEIGHT>
334.84

> <EXACT_MASS>
334.144805697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4776660530603994e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25589298576212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808885492974822

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1239883239560027

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$