444450
  -OEChem-10051720213D

 35 37  0     1  0  0  0  0  0999 V2000
    4.4084    1.3679    0.0487 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -0.6654    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -2.6973   -1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -3.6599    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.3103    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.0448   -1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    0.4128   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.3305    1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.1801    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.3038   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -0.6571    0.4342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    1.0971    0.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.8258   -0.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1014   -2.5575   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5075   -1.0250    0.4307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7875   -1.5083    0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7581   -0.6333   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    0.2992    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    1.4117   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    1.6220   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    2.0115   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.1619    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.1671   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -2.9466   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -1.6160    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -1.9514    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -0.0914   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.2485   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -3.3110   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -4.0773    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.6021   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    3.0140   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009   -0.8675    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    2.7805   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    0.8156   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03726

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=CN=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1

> <INCHI_KEY>
MCWDCZIDTUQRHK-FDDDBJFASA-N

> <FORMULA>
C10H13N4O7P

> <MOLECULAR_WEIGHT>
332.2066

> <EXACT_MASS>
332.052185302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.918144842465808

> <JCHEM_AVERAGE_POLARIZABILITY>
28.237361379052736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.77444676689457

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250798940844142

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.22415451193814334

> <JCHEM_PKA_STRONGEST_BASIC>
3.0596465642605524

> <JCHEM_POLAR_SURFACE_AREA>
160.04999999999998

> <JCHEM_REFRACTIVITY>
69.0546

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$