5245
  -OEChem-10051719253D

 28 28  0     0  0  0  0  0  0999 V2000
    0.8024    1.6071    0.2558 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.9913   -0.1967 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.6166    1.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    2.0721   -1.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.0871    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.5480   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.1060    0.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    2.1086    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -2.4676    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.7474   -0.7368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -0.2086    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.8998   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.6183   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.4200    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.4400   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -1.1355    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.0504    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.6263   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.9877   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.2191    1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7335   -2.2631    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.0930   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    3.0239   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    3.0415    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.8770   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227   -0.3549    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162   -1.7435    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    0.2138    0.3189 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 11  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 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00884

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
IIDJRNMFWXDHID-UHFFFAOYSA-N

> <FORMULA>
C7H11NO7P2

> <MOLECULAR_WEIGHT>
283.1123

> <EXACT_MASS>
283.001074735

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5427459635654457

> <JCHEM_AVERAGE_POLARIZABILITY>
21.907355631641323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.323865664200742

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4431961069705728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912099290314398

> <JCHEM_POLAR_SURFACE_AREA>
148.18

> <JCHEM_REFRACTIVITY>
57.1247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$