LGS
  Mrv0541 02241213512D          

 27 28  0  0  0  0            999 V2000
   -2.4449    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1478    1.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3228    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    1.6358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0588    2.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5687    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4646   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08090

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
QJILQIWQVOAQBB-KRIYVDMXSA-N

> <FORMULA>
C15H28N2O5

> <MOLECULAR_WEIGHT>
316.3932

> <EXACT_MASS>
316.199822016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4796566120890574e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69720425779511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9526879419999992

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.068231880442726

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16271050661974

> <JCHEM_PKA_STRONGEST_BASIC>
2.532444967954711

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
80.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

$$$$