15942662
  -OEChem-10051721233D

 41 43  0     1  0  0  0  0  0999 V2000
    0.7993   -0.7264   -1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.0307    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.9887    1.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1282    1.1973    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2685   -1.6617   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    0.2259    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    0.5204   -0.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5434   -0.4936    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    1.6213   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    0.8325   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.7161   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -2.4063    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.3887   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    2.9535   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -0.1756   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.8332    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -0.2960   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    0.7128    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.1481    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.7205    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    2.1003    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.7164    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -0.0827    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    1.1623   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -1.2375   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.3747    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.1539   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604   -3.4308   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -2.2524   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -3.2771   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -1.7643    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -3.2386    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -2.8091   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    3.7509   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    2.9781   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    3.1808   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.5231   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922    1.2925    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.7372   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.0634    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -0.3809   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
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  5 12  1  0  0  0  0
  6 22  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08595

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBZPJHFECDCNGT-BPUTZDHNSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12CC=C(C)[C@]([H])(C1)[C@@]([H])(OC2(C)C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

> <INCHI_KEY>
BBZPJHFECDCNGT-BPUTZDHNSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003361914765080308

> <JCHEM_AVERAGE_POLARIZABILITY>
29.421924354700625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.744970155333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471950779839526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222029661929717

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.61580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$