689
  Mrv0541 02241213162D          

 25 27  0  0  0  0            999 V2000
    1.1084    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1607    0.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5933   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0998    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4811    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -0.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5716   -0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.5385    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  9  1  0  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  6  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07195

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)C=C(C)[C@]2([H])[C@]([H])(C)[C@@]1(CO)CO[C@]2([H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1

> <INCHI_KEY>
DTZWKYVREFMAJA-QXWBOSQLSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033618314170377477

> <JCHEM_AVERAGE_POLARIZABILITY>
32.228547470071604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.7190863483333336

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.0126577738486

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47196282142299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7932640366969945

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$