11963565
  -OEChem-10051721193D

 35 34  0     1  0  0  0  0  0999 V2000
   -3.8561   -1.7056   -0.0667 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.4605    0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.6354   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -0.2743   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    1.0976    1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -2.6363   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.2406    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -1.6826   -0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    3.8283   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    1.2140    0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5718   -0.5489    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    1.3171    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -0.4989   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.2182    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -1.5411   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.4498    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919   -1.6219   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    2.9657   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    1.8468    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.3458    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    1.0128    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.8346    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    0.4507   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.4964   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.1652   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1550   -0.8778   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283   -1.2417   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -2.5372   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177   -1.9526    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080   -2.3359   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -0.6477   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    3.1628   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -3.5505   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -3.0813    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 18  2  0  0  0  0
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 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08367

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1

> <INCHI_KEY>
JDTMNMAQWVSSOO-MRVPVSSYSA-N

> <FORMULA>
C9H17O8P

> <MOLECULAR_WEIGHT>
284.2002

> <EXACT_MASS>
284.066104032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9005820594995062

> <JCHEM_AVERAGE_POLARIZABILITY>
25.69294149928665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.46064523566666665

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3439613758141515

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3181329773483552

> <JCHEM_PKA_STRONGEST_BASIC>
-6.624241099742592

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
59.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$