Mrv0541 05031423592D          

 20 21  0  0  1  0            999 V2000
    3.2917    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  6  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  6  0  0  0
  7 19  1  1  0  0  0
  8 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04404

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]2([H])N=C(O[C@@]2([H])[C@]1([H])CO)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1

> <INCHI_KEY>
MKJAYSJDHSEFRI-PVFLNQBWSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.2343

> <EXACT_MASS>
216.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39321686601907574

> <JCHEM_AVERAGE_POLARIZABILITY>
21.732102111948624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.7314759463333336

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.593104311205636

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.122265753582662

> <JCHEM_PKA_STRONGEST_BASIC>
6.81159964423901

> <JCHEM_POLAR_SURFACE_AREA>
85.52000000000001

> <JCHEM_REFRACTIVITY>
51.6807

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04404

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allosamizoline

$$$$