Mrv0541 02241201492D          

 23 24  0  0  1  0            999 V2000
   12.8558   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400   -7.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1373   -6.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4214   -5.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7084   -6.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7112   -7.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4270   -7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981   -7.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008   -8.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2879   -8.8127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2906   -9.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0061  -10.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7192   -9.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7167   -8.8081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4298   -8.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4350  -10.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0089  -10.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776  -10.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -8.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -5.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186   -5.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8503   -5.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689   -7.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03779

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1

> <INCHI_KEY>
HEPUIGACZYVUCD-YZRQSVRMSA-N

> <FORMULA>
C12H23NO10

> <MOLECULAR_WEIGHT>
341.3117

> <EXACT_MASS>
341.132195961

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9303393505547214

> <JCHEM_AVERAGE_POLARIZABILITY>
31.593949668614947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5S,6R)-6-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-5.659727094333334

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.755366603409957

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.250867384470688

> <JCHEM_PKA_STRONGEST_BASIC>
8.12572819649635

> <JCHEM_POLAR_SURFACE_AREA>
206.32

> <JCHEM_REFRACTIVITY>
69.84579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03779

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosaminyl-(Alpha-6)-D-Myo-Inositol

$$$$