Mrv0541 05041411462D          

 25 27  0  0  1  0            999 V2000
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    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    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  1  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   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    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
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    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
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -1.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  1  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  4  2  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  1  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  8 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 12 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02934

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1

> <INCHI_KEY>
XJZDIUOABWMPLZ-DSBXBFMBSA-N

> <FORMULA>
C12H16N4O4

> <MOLECULAR_WEIGHT>
280.2798

> <EXACT_MASS>
280.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009032904523188511

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46161686807422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.3085502540000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.850551111639309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449651774671134

> <JCHEM_PKA_STRONGEST_BASIC>
2.9588170668961262

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
67.19200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02934

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(6-deoxy-alpha-L-talofuranosyl)-6-methylpurine

$$$$