Mrv1718009051818402D          

 28 27  0  0  0  0            999 V2000
   -0.8794    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445    0.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    0.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    1.2819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    0.3631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -0.9932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.9120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.3752    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -0.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  9  1  0  0  0  0
 23  5  1  0  0  0  0
 24 11  2  0  0  0  0
 25 11  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
  3  5  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01495

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H

> <INCHI_KEY>
ATKXDQOHNICLQW-UHFFFAOYSA-N

> <FORMULA>
C15H18Cl6N2O5

> <MOLECULAR_WEIGHT>
519.032

> <EXACT_MASS>
515.934687938

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
20.404499721279922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; bis(2,2,2-trichloroethane-1,1-diol)

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.2189718436666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.48597519414203333

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
56.41680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloralphenazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01495

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Dichloralphenazone

> <SYNONYMS>
Dichloralphenazone

> <PRODUCTS>
Isometheptene Mucate, Dichloralphenazone, and Acetaminophen; Isometheptene Mucate/Dichloralphenazone/Acetaminophen; Isometheptene-Dichloral-APAP Oral; LarkaDrin; Nodolor

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