444348
  -OEChem-10051719413D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.8030   -0.0425   -0.0107 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -0.5247   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.0005    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -1.3488   -0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    0.4367    0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.2212   -0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.4130   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.3466    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6456    1.6466   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.3226    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.5053    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    2.2258   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.2932   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.4715   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    0.3360    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -1.2835   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    0.0025    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01733

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1

> <INCHI_KEY>
CSZRNWHGZPKNKY-UWTATZPHSA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6865695299462597

> <JCHEM_AVERAGE_POLARIZABILITY>
12.486052910685626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-0.5953955493333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7047719241982846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1274173781244754

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
29.7127

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$