AM3
  Mrv0541 02241213232D          

 27 28  0  0  0  0            999 V2000
   -1.2626    2.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    1.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9655    1.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1405    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8765    2.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3864    0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    0.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2823   -0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  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 27  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  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>
DB07367

> <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-FOERHGQSSA-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>
35.5599484621999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8S,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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07367

> <DRUG_GROUPS>
experimental

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

$$$$