Mrv0541 02231218222D          

 23 25  0  0  1  0            999 V2000
    1.8525    0.5018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -0.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3355    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -1.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8563    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -0.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1547   -1.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    1.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -0.8074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04566

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GRSZFWQUAKGDAV-KQYNXXCUSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9298476489572547

> <JCHEM_AVERAGE_POLARIZABILITY>
29.135959208343497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.9301069498914787

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249624704050114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3141661584846134

> <JCHEM_PKA_STRONGEST_BASIC>
0.4945966303048357

> <JCHEM_POLAR_SURFACE_AREA>
175.73

> <JCHEM_REFRACTIVITY>
72.20469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04566

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inosinic Acid

> <SYNONYMS>
Cytosine inosinate

$$$$