439398
  -OEChem-10051723563D

 26 26  0     1  0  0  0  0  0999 V2000
   -2.4334    0.9219   -0.1138 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.5667   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.8625    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.9026    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    1.3271   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -3.1853   -0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    0.7370   -1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.1818    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856   -2.0210    0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0200   -1.4504   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9605   -1.0225    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.2802   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.0151    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    1.6083   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.3688    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156   -2.2305   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -1.1440   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.5013    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -0.1800    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.8905   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.5770    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.8474   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -0.5987    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    2.5278   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    2.8353    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    1.6751    1.6094 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  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03997

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H](COP(O)(O)=O)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
CWNDERHTHMWBSI-YFKPBYRVSA-N

> <FORMULA>
C6H12N3O4P

> <MOLECULAR_WEIGHT>
221.1509

> <EXACT_MASS>
221.056542399

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7580435808908359

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40789172480261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.9241371802886005

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.733002703308064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5852216576798404

> <JCHEM_PKA_STRONGEST_BASIC>
9.668584795241904

> <JCHEM_POLAR_SURFACE_AREA>
121.46

> <JCHEM_REFRACTIVITY>
48.498799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$