Mrv1572004191602142D          

 18 20  0  0  0  0            999 V2000
    1.1224    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    1.3677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -1.4901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008075

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

> <INCHI_KEY>
QXJKBPAVAHBARF-UHFFFAOYSA-N

> <FORMULA>
C13H11Cl2NO2

> <MOLECULAR_WEIGHT>
284.14

> <EXACT_MASS>
283.016684

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.44056194999851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.385958899

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8050520113056274

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
68.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procymidone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Procymidone

> <CAS>
32809-16-8

> <SYNONYMS>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

$$$$