Mrv0541 07041312002D          

 17 18  0  0  0  0            999 V2000
    1.3921   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -4.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -1.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -3.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -2.8178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -1.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17  1  1  0  0  0  0
 17  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00782

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

> <INCHI_KEY>
MICNQLKUSOVNNG-UHFFFAOYSA-N

> <FORMULA>
C8H9N5O4

> <MOLECULAR_WEIGHT>
239.1882

> <EXACT_MASS>
239.065453801

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9967092154451747

> <JCHEM_AVERAGE_POLARIZABILITY>
21.51052028738865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]acetic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-3.746038128210159

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.785499976208425

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.481619994843809

> <JCHEM_PKA_STRONGEST_BASIC>
20.40203289879379

> <JCHEM_POLAR_SURFACE_AREA>
132.82

> <JCHEM_REFRACTIVITY>
65.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00782

> <NAME>
9-carboxymethoxymethylguanine

> <UNII>
N28227W35C

$$$$