46937032
  -OEChem-10051720523D

 24 23  0     0  0  0  0  0  0999 V2000
    3.0014   -0.5729    0.0765 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    0.5438    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.6978   -0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    2.5110    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894   -1.2869   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.3065   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -1.5165    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -0.6735    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -0.8620   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.7957    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004   -2.3335   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.1590    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.2316    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -1.1416    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -1.1529   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -0.3991   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.3538    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -2.8150    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -2.4444   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -2.8643   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.8360    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.9918    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.1420    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -2.0522   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)C(\O)=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

> <INCHI_KEY>
HEBDCWKDNSCZMW-XQRVVYSFSA-N

> <FORMULA>
C6H11O6P

> <MOLECULAR_WEIGHT>
210.1217

> <EXACT_MASS>
210.029324596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9256992974426952

> <JCHEM_AVERAGE_POLARIZABILITY>
17.604155746699927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.24474202933333367

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.402999670331275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3647880549404925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.540911352095987

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
44.8884

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$