Mrv1909 12051923552D          

 17 18  0  0  0  0            999 V2000
    0.7221    0.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.4759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -1.1837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13801

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N1N=C(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>
25.943433894857055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-1-[1-(3,4-dichlorophenyl)ethyl]-4,5-dihydro-1H-pyrazol-5-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.138478204

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.113901346311437

> <JCHEM_PKA_STRONGEST_BASIC>
2.995526175730836

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
66.7491

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13801

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Muzolimine

> <SYNONYMS>
Muzolimina; Muzolimine; Muzoliminum

> <INTERNATIONAL_BRANDS>
Edrul

$$$$