Mrv0541 02231217592D          

 18 18  0  0  1  0            999 V2000
    3.1095    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9345    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 12  2  1  6  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10  8  1  6  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04878

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
FZNCGRZWXLXZSZ-CIQUZCHMSA-N

> <FORMULA>
C10H21NO7

> <MOLECULAR_WEIGHT>
267.2762

> <EXACT_MASS>
267.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8199148815766724

> <JCHEM_AVERAGE_POLARIZABILITY>
26.021802560990583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-4.852786626333334

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.2652097476634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45583891661365

> <JCHEM_PKA_STRONGEST_BASIC>
7.658290741647422

> <JCHEM_POLAR_SURFACE_AREA>
153.64000000000001

> <JCHEM_REFRACTIVITY>
59.546700000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04878

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Voglibose

> <SYNONYMS>
Voglibosa; Voglibose; Voglibosum

> <INTERNATIONAL_BRANDS>
Basen; Glustat; Volix

$$$$