Mrv0541 02231215392D          

 22 23  0  0  1  0            999 V2000
    0.5420    0.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0184   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -4.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -5.0437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5663   -5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01700

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=NOTGFIUVDGNKRI-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.613921902344956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
338.062749988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N4O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-4.8124128915299655

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
338.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.266347985117479

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2245939727286972

> <JCHEM_PKA_STRONGEST_BASIC>
4.804279668814307

> <JCHEM_POLAR_SURFACE_AREA>
203.37999999999997

> <JCHEM_REFRACTIVITY>
69.1421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aicar

$$$$