744
  Mrv0541 02241213172D          

 24 26  0  0  0  0            999 V2000
    3.9728    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    3.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    3.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3575    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    3.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    4.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    5.2280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    3.9781    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 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07222

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
RJWMDETWDDESBP-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>
-1.7040141877085123e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.476203999684884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749788857430135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1239918402606348

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.37800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07222

> <DRUG_GROUPS>
experimental

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

$$$$