5276520
  -OEChem-10051720513D

 34 33  0     0  0  0  0  0  0999 V2000
   -1.8108    1.5892   -0.3242 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.5939   -0.3493 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.0255    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    1.4091   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437    2.6368    0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -1.4534   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -2.6358    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.9941   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -1.9732   -1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.0039    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803   -0.0026    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0255    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053   -0.0551    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.0020   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -0.0319    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    0.1147   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.8583    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.8888    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.8059   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.9470   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.9825    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.7689    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.8445   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    0.9132   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    0.7810    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.9734    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -0.0425    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    2.1322   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    3.5829    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357   -2.1890   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -3.5858    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    0.0874   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136    1.0654   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -0.6978   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
IJEGNOYPWRBKAE-UHFFFAOYSA-N

> <FORMULA>
C7H18O7P2

> <MOLECULAR_WEIGHT>
276.1611

> <EXACT_MASS>
276.052775954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5468589277710185

> <JCHEM_AVERAGE_POLARIZABILITY>
23.751993955100307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.03512518633333295

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.454088803674542

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191805054

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012396115

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
57.590599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$