1494
  Mrv0541 02231215312D          

 15 13  0  0  0  0            999 V2000
    0.3572    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.4290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    5.4278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5864    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.0153    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8720    5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    4.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB01494

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)C(Cl)(Cl)Cl.C[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H

> <INCHI_KEY>
ONAOIDNSINNZOA-UHFFFAOYSA-N

> <FORMULA>
C7H14Cl3NO4

> <MOLECULAR_WEIGHT>
282.549

> <EXACT_MASS>
280.998841062

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018175436010126056

> <JCHEM_AVERAGE_POLARIZABILITY>
12.1147523423956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethane-1,1-diol 2-(trimethylazaniumyl)acetate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01494

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Chloral betaine

> <SYNONYMS>
Chloral betaine; Cloral betaine

> <INTERNATIONAL_BRANDS>
Beta-ChIor

$$$$