641
  Mrv0541 02241213152D          

 24 26  0  0  0  0            999 V2000
    3.8924    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    2.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2771    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    4.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    5.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    5.8620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    3.1440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.2530    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 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07188

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1

> <INCHI_KEY>
YUFADRZDHJKVOT-NSHDSACASA-N

> <FORMULA>
C17H20Cl2N2O2

> <MOLECULAR_WEIGHT>
355.259

> <EXACT_MASS>
354.090183308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.244537341810076e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83916352383632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.464380522666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36455311836194

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1242992028389662

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.1416

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$