CLK
  Mrv0541 02231217392D          

 20 20  0  0  0  0            999 V2000
   -2.9768    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    0.2845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    1.5220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -0.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8334   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1189    1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -0.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    0.9889    0.0000 H   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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04411

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(NC(=O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/t8-,9-/m1/s1

> <INCHI_KEY>
BFLNGKUCFYKCFZ-RKDXNWHRSA-N

> <FORMULA>
C11H14Cl2N2O3

> <MOLECULAR_WEIGHT>
293.146

> <EXACT_MASS>
292.038147738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0037253280677559688

> <JCHEM_AVERAGE_POLARIZABILITY>
27.078022850238476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.10979334466666682

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.847241039199446

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.334411351092278

> <JCHEM_PKA_STRONGEST_BASIC>
3.9466496600605963

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
70.57640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04411

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-N-Dichloroacetyl-P-Aminophenylserinol

$$$$