Mrv1652306231722412D          

 15 13  0  0  0  0            999 V2000
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    1.0207    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1949    0.7187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6239   -0.1063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13402

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)C(Cl)(Cl)Cl.CC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3.C2H3Cl3O2/c1-3(6)5-2-4(7)8;3-2(4,5)1(6)7/h2H2,1H3,(H,5,6)(H,7,8);1,6-7H

> <INCHI_KEY>
SULCNWZLMZPENK-UHFFFAOYSA-N

> <FORMULA>
C6H10Cl3NO5

> <MOLECULAR_WEIGHT>
282.5

> <EXACT_MASS>
280.9624555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
10.687612366907334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethane-1,1-diol; 2-acetamidoacetic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-1.3286289540000003

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.581933746898102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772480582340469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0460057413187704

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
25.4472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloral hydrate aceturate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylglycinamide chloral hydrate

$$$$