Mrv1652306031609352D          

 17 18  0  0  0  0            999 V2000
   -2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -0.1507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045686

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N1NC(=N)CC1=O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)

> <INCHI_KEY>
RLWRMIYXDPXIEX-UHFFFAOYSA-N

> <FORMULA>
C11H11Cl2N3O

> <MOLECULAR_WEIGHT>
272.13

> <EXACT_MASS>
271.0279174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.897410795228417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(3,4-dichlorophenyl)ethyl]-5-iminopyrazolidin-3-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.2033115373333336

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.94520213073206

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708326353654599

> <JCHEM_PKA_STRONGEST_BASIC>
8.153080142757892

> <JCHEM_POLAR_SURFACE_AREA>
56.190000000000005

> <JCHEM_REFRACTIVITY>
87.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edrul

> <JCHEM_VEBER_RULE>
0

> <NAME>
muzolimine

> <CAS>
55294-15-0

$$$$