1738118
  -OEChem-10051719083D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.1772   -1.9466   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.7915   -1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.6528   -0.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    0.8585    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -2.5615    1.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    1.6002    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.3464   -0.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.1425   -0.4375 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2528   -0.0879   -0.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9535   -0.5756    0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9450    0.7991    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6923   -0.0265    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.6759    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    1.3597    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    2.1916   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034   -1.8416    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.5457   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.0534    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4488    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.6398    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.6656    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.2052   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.6741    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -2.3147   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.1282   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.1965    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.3071    2.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    2.8968   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    2.7489   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    1.5476   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MBLBDJOUHNCFQT-LXGUWJNJSA-N/SDF?record_type=3d

> <SMILES>
[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.608030794152678e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48950683311474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.8563957566666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.864244964757217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.093931198728113

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7967450732573929

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
48.4469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$