1NB
  Mrv0541 02241213042D          

 15 15  0  0  0  0            999 V2000
    0.4611    0.4681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4611   -0.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1285   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  9  1  0  0  0  0
  1 12  1  6  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06901

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1

> <INCHI_KEY>
NEWBFDLFXDTFGD-AEJSXWLSSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1733482022224933e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.09265735780217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.294943894

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.051230648498596

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.925471744073839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8311357540714237

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.3077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL

$$$$