657119
  -OEChem-10051720303D

 36 35  0     1  0  0  0  0  0999 V2000
    5.4839   -0.0821   -0.1738 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2019   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.6344   -0.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -1.4399    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    1.7270    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    1.1293   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    0.6813    1.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -1.1156   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.3791    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.5471   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -0.3665   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    0.2325   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.4322   -0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3997    0.5228    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    0.2893   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.5317    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2122   -0.6735   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170    1.1744   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    0.8752    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -1.0521   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -1.3259    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.8334   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.1499    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    1.0278   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1184    0.7146    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.9496   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.9449    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    1.3319   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.0849   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.7272    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1557   -1.1441   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2642   -1.4640    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406   -0.0958   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.8776    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047    1.5810   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    1.0548    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
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 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(COC(=O)CCCCC)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1

> <INCHI_KEY>
FIMVTNBZKNVWDN-QMMMGPOBSA-N

> <FORMULA>
C9H19O7P

> <MOLECULAR_WEIGHT>
270.2167

> <EXACT_MASS>
270.086839474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8548016475325497

> <JCHEM_AVERAGE_POLARIZABILITY>
25.89129919751203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-3-(hexanoyloxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.5127871983333339

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880525

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
58.9704

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$