5I5
  Mrv0541 02241213152D          

 23 25  0  0  0  0            999 V2000
    2.5613    2.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.9272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    3.2042    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    3.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6918    0.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    0.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3593   -1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14  9  1  6  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  6  0  0  0
 13 18  1  1  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07173

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

> <INCHI_KEY>
NTXUAWGNGBSCRS-TZQXKBMNSA-N

> <FORMULA>
C11H13IN4O3

> <MOLECULAR_WEIGHT>
376.1504

> <EXACT_MASS>
376.003233722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3698331985733628

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26561440769889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.6973943833333335

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.041280945656947

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.484233107568398

> <JCHEM_PKA_STRONGEST_BASIC>
5.7899532625476064

> <JCHEM_POLAR_SURFACE_AREA>
106.42000000000002

> <JCHEM_REFRACTIVITY>
77.19040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

$$$$