Mrv0541 02231219072D          

 24 26  0  0  1  0            999 V2000
    1.4657    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    0.3022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1183    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    1.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0426   -0.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    0.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0108   -0.4411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2952   -1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -1.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.0417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975    0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  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
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01972

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
RQFCJASXJCIDSX-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9189603001318534

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69674158026033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.116246366522518

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250470138716183

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3007085161644958

> <JCHEM_PKA_STRONGEST_BASIC>
0.4303695923436559

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999994

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01972

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Monophosphate

$$$$