5ID
  Mrv0541 02231217472D          

 24 26  0  0  0  0            999 V2000
   -2.4978   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9166   -0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8770    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.6474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1780   -0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8770   -2.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.9242    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 16  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  1  0  0  0
 18 19  1  6  0  0  0
 18 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04604

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WHSIXKUPQCKWBY-IOSLPCCCSA-N

> <FORMULA>
C11H13IN4O4

> <MOLECULAR_WEIGHT>
392.1498

> <EXACT_MASS>
391.998148344

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3698242133196379

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06830548545186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.349515583333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891815474695399

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455636485044417

> <JCHEM_PKA_STRONGEST_BASIC>
5.789937019958564

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
78.73410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04604

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-iodotubercidin

$$$$