5287452
  -OEChem-10051720523D

 28 28  0     1  0  0  0  0  0999 V2000
    1.7940   -1.5175   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -2.9586    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.2442   -0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7720   -0.5036   -0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7833    1.5234    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.5934   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    1.8633    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -0.5435    0.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9888    0.2771    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -1.8379   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    0.7818   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.0779   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.4895   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -0.9568    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    1.3555    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.3464    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7281   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.3486    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.6794   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.1900    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -0.8463    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.3562    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    1.1065    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -1.7243   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.1091   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.0468   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    2.3778   -1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    2.8572   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06901

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$