458
  Mrv0541 02241213112D          

 21 23  0  0  0  0            999 V2000
    0.8242    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4796    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.1136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5830    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.6991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07086

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@](CO)(CO[C@]1([H])C1=CC=C(O)C=C1)CC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

> <INCHI_KEY>
XXIFNRNIQJKFLP-XHSDSOJGSA-N

> <FORMULA>
C16H20O3

> <MOLECULAR_WEIGHT>
260.3282

> <EXACT_MASS>
260.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003361772414931084

> <JCHEM_AVERAGE_POLARIZABILITY>
28.55237328151688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1450481556666667

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.028773522134788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471970423139501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786214988480536

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
74.73160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$