4369424
  -OEChem-10051721113D

 27 26  0     0  0  0  0  0  0999 V2000
    3.2420   -0.0114   -0.0713 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2238    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -1.2128   -0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    0.5375    1.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    1.0113   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.2568   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.4820   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.6969   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.4949    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.0030   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -0.8900   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9317   -0.2343    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.9605   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.8589    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -1.0656   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -1.1915    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -1.3899    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -1.2812   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    1.1940   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    1.0895    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.4131   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.6294    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112   -0.9175    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7561    0.4830    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -0.8153   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -0.9987   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.0852    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07912

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
ACMQFLCUSWMWKH-UHFFFAOYSA-N

> <FORMULA>
C7H15O4P

> <MOLECULAR_WEIGHT>
194.1654

> <EXACT_MASS>
194.07079548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.115059059210126

> <JCHEM_AVERAGE_POLARIZABILITY>
18.664987188984412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-oxoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.7305055716666673

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.187002888120634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6834340521746274

> <JCHEM_PKA_STRONGEST_BASIC>
-7.618752427929848

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
45.614999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$