Mrv1909 12201918282D          

 28 30  0  0  0  0            999 V2000
    1.8800    4.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    3.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    1.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    0.9470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6108    0.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4358    0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3809   -1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -0.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3260   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -1.9231    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -1.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -2.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -3.2286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -4.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -3.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
 11  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 18  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 21 23  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03486

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
OCJWYBKRHNXUME-KQYNXXCUSA-N

> <FORMULA>
C11H17N5O10P2

> <MOLECULAR_WEIGHT>
441.2277

> <EXACT_MASS>
441.045064813

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.10513682131926

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43810959636423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}(hydroxy)phosphoryl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-4.737253173821198

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.887029731206106

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0759636711366898

> <JCHEM_PKA_STRONGEST_BASIC>
0.3335404388742352

> <JCHEM_POLAR_SURFACE_AREA>
239.04999999999995

> <JCHEM_REFRACTIVITY>
88.72059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03486

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic acid guanosyl ester

$$$$