ABW
  Mrv0541 02231216492D          

 25 25  0  0  0  0            999 V2000
   -0.2295   -1.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4379   -0.7930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1054   -1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.0626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0254   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    0.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1524    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -1.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  1  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  2 13  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 13  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03257

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(C)=O)[C@]1([H])O[C@]([H])(C[C@@]1([H])C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1

> <INCHI_KEY>
MUJPWSPVNZGJOW-WRWGMCAJSA-N

> <FORMULA>
C14H23NO6

> <MOLECULAR_WEIGHT>
301.3355

> <EXACT_MASS>
301.152537473

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992315336242331

> <JCHEM_AVERAGE_POLARIZABILITY>
30.726175757239886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxycarbonyl)oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4971475723333334

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.450319459304751

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8859602905233084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.276098387022785

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
72.3946

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03257

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid

$$$$