103
  Mrv0541 02241213012D          

 24 26  0  0  0  0            999 V2000
   -0.4436   -2.5011    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.8485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9311   -0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1084   -1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1084    1.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    2.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    3.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    0.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  7 11  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)O[C@]([H])(C[C@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
NFGZMOICZSFFLB-DSYKOEDSSA-N

> <FORMULA>
C10H14N5O5P

> <MOLECULAR_WEIGHT>
315.2224

> <EXACT_MASS>
315.073255095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9202035987831994

> <JCHEM_AVERAGE_POLARIZABILITY>
28.019968181565332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.848577349703472

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.214847643757661

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1642691525033957

> <JCHEM_PKA_STRONGEST_BASIC>
3.935450752841306

> <JCHEM_POLAR_SURFACE_AREA>
145.61

> <JCHEM_REFRACTIVITY>
71.0141

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE

$$$$