444182
  -OEChem-10051719563D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.0441   -2.1186    0.2381 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1602   -1.2158   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.1279    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.3534   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -3.1302   -0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    2.3500   -0.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.8057    1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.9809    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    2.5825    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    1.1704   -1.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    0.5731   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486   -0.1390    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.4407   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7222   -0.4178   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.7428    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.4680    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.8985   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.5559    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -0.5486    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7721   -0.1784   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.1390   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    0.2028   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    1.4173    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.4981    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    1.7739   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    1.7792   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.6640    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -3.8843   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.6670   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.6284    2.4647 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  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  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 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02497

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CO)COP(O)(=O)OC[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

> <INCHI_KEY>
ZWZWYGMENQVNFU-UHNVWZDZSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.004170895007526

> <JCHEM_AVERAGE_POLARIZABILITY>
21.4209395217023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.308619109424487

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2134312355208756

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080083930697208

> <JCHEM_PKA_STRONGEST_BASIC>
9.37658104597518

> <JCHEM_POLAR_SURFACE_AREA>
159.54

> <JCHEM_REFRACTIVITY>
49.651

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$