PA6
  Mrv0541 02241214032D          

 19 18  0  0  0  0            999 V2000
    2.2078   -0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    0.8915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    1.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.4790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08367

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE

$$$$