OVA
  Mrv0541 02231217362D          

 23 24  0  0  0  0            999 V2000
   -1.6475    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0294    0.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8464    0.6120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1554    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -0.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151   -0.7476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7296   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  9  4  1  6  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 10 11  1  1  0  0  0
 10 15  1  0  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04324

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1(O)[C@]([H])(OC)C(=O)CC[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1

> <INCHI_KEY>
UOXVFQCRPDLSFN-DGXTUMSLSA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.3746

> <EXACT_MASS>
298.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5781328823654e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21462929131545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1463106669999992

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.439984861154329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.589299705161576

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378515707844198

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
78.6679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04324

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ovalicin

$$$$