446113
  -OEChem-10051719553D

 32 31  0     1  0  0  0  0  0999 V2000
    3.1418    0.7104    0.1455 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    0.0081    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -1.4776    1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -2.7020   -0.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.3705    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    2.6969   -0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.1309   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    0.4978   -1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    0.6051    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -0.8762   -0.6114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.0224    0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8500   -1.3155    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6424    0.2723   -0.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0208   -1.4297   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0382   -0.3332   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.5608   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    0.8593    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.1588    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.3320   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.4029   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    0.6549   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.5079   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557    1.6903   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    1.5560    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -0.7238   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.9383    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -2.3170    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -0.1431    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.7710   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    2.7002   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.9571    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    0.9826   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  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 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
LBNVXZROMBUNNQ-SLPGGIOYSA-N

> <FORMULA>
C6H16NO8P

> <MOLECULAR_WEIGHT>
261.1669

> <EXACT_MASS>
261.061353005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8832655680088787

> <JCHEM_AVERAGE_POLARIZABILITY>
22.325677521681968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.972632633479001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.514323215006544

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4920500730776385

> <JCHEM_PKA_STRONGEST_BASIC>
8.60870270139968

> <JCHEM_POLAR_SURFACE_AREA>
173.7

> <JCHEM_REFRACTIVITY>
50.934

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$