447742
  -OEChem-10051720023D

 36 36  0     0  0  0  0  0  0999 V2000
   -1.9947   -3.4555    0.2956 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.8426    0.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    3.2098    1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.1092    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -3.7779   -1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -3.7590   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.1740    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312   -0.2727   -0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856   -0.5386    1.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    2.3337   -0.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    0.4973   -0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.1045    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.3624   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.4505    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    2.4604    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -1.0923   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.0223    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.0181   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    4.4744    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.1323   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.2624   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.5861    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.9458    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.3677   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.3553   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.4944   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575    1.4790   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    5.0911   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    4.7539   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.7073    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    4.1327    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    1.1447   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147   -0.5844   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -4.7129   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -4.6907   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9908   -0.5280   -0.5919 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 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 21  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNOCC(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

> <INCHI_KEY>
QYKRUCBLHROXCK-UHFFFAOYSA-N

> <FORMULA>
C10H15N2O8P

> <MOLECULAR_WEIGHT>
322.2085

> <EXACT_MASS>
322.056601978

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.827219385858509

> <JCHEM_AVERAGE_POLARIZABILITY>
27.939402207555155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]oxy}acetic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.5684410936523396

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.096575904864218

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7247268034319734

> <JCHEM_PKA_STRONGEST_BASIC>
4.7655692079293

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
79.46

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$