188960
  -OEChem-10051720093D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.7514    0.0955   -0.2729 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.7744    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.1603   -0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.5457   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.4931   -1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -3.4274    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -1.4847    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.1257   -1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    0.9094    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    2.9089    0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.2584   -0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6896    1.5823    0.7502 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2334   -0.1741   -0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0754   -1.1701   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4081    0.5126    0.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5656   -2.5750    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.3933   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6004    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.2305    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -1.2339   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    0.7077    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.5925    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.9719   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    3.0976    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.9222   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    2.0494    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.1653   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -3.0599    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -1.9757    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -0.0234   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
YMJBYRVFGYXULK-QZABAPFNSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9395417630107928

> <JCHEM_AVERAGE_POLARIZABILITY>
21.237894289194276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-4.175617677240271

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.242011904159365

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.17881046336214

> <JCHEM_PKA_STRONGEST_BASIC>
8.692592555712746

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
48.453799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$