Mrv1909 11231916262D          

 21 23  0  0  0  0            999 V2000
    0.0217    0.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    1.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.6011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2906    0.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920    1.2616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5077    1.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5313   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9602   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 15  1  0  0  0  0
 18  5  1  6  0  0  0
 10  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB03015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1[C@H](O)N=CN2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7-,9+,10-/m1/s1

> <INCHI_KEY>
WGRXVKRHIMUTPD-YOHZANMFSA-O

> <FORMULA>
C10H15N4O5

> <MOLECULAR_WEIGHT>
271.2499

> <EXACT_MASS>
271.10424461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.684941313552343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-6,7-dihydro-3H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-6.6555350038050785

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.541026916983826

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.029743399948713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984165232353509

> <JCHEM_POLAR_SURFACE_AREA>
134.20999999999998

> <JCHEM_REFRACTIVITY>
61.697199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03015

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-hydroxy-1,6-dihydro purine nucleoside

$$$$