Mrv1909 11271903352D          

 22 24  0  0  0  0            999 V2000
    0.6021    0.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -1.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8709    0.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.5180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8345    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -0.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    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
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
 10  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  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 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03609

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](CO)C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1

> <INCHI_KEY>
OROIAVZITJBGSM-OBXARNEKSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.311843580485693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.4983127143333335

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.541639491510978

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968422326762763

> <JCHEM_PKA_STRONGEST_BASIC>
2.9867686305899848

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
63.090599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03609

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-deoxyguanosine

$$$$