Mrv0541 05031419532D          

 23 25  0  0  1  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    5.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    2.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    3.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    4.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    4.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359    3.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  1  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 11 15  1  1  0  0  0
 16  3  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  1  6  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
  6 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04218

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

> <INCHI_KEY>
NVUDDRWKCUAERS-PNHWDRBUSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.2533

> <EXACT_MASS>
266.101504956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1297182803446652

> <JCHEM_AVERAGE_POLARIZABILITY>
25.74199311838297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{7-amino-3H-imidazo[4,5-b]pyridin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.979583468666667

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226600361858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454005363391126

> <JCHEM_PKA_STRONGEST_BASIC>
5.177746748244442

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
64.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04218

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deaza-Adenosine

$$$$