3305
  -OEChem-10051719293D

 19 18  0     0  0  0  0  0  0999 V2000
    1.5480    0.3322   -0.0356 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.2012    0.0356 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.1769   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -0.7869   -0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.7016    1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.4899   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.8339    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.5005   -0.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.7042   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.6129   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -1.7784    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.3989    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -2.4341    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.4159    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.4386   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.5055   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    1.2535    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.7651   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    1.3034    1.8557 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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <FORMULA>
C2H8O7P2

> <MOLECULAR_WEIGHT>
206.027

> <EXACT_MASS>
205.974526594

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.965806979078927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4590138001772868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147441

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.511

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etidronic acid

> <JCHEM_VEBER_RULE>
0

$$$$