UIN
  Mrv0541 02241214152D          

 24 26  0  0  0  0            999 V2000
   -0.6994   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1379   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08686

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1

> <INCHI_KEY>
UXCLJNSXDNCIIT-HNNXBMFYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.4028

> <EXACT_MASS>
312.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.20448642965382718

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3430564929801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.890456297

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.589983100319408

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039941391922685

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE

$$$$