Mrv1652301121721442D          

 20 21  0  0  1  0            999 V2000
   -0.0946    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    1.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    1.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    0.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -1.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9991   -0.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2847   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -2.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  1  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002180

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC[C@H]1CN(CC2=CNC3=C2N=CNC3=O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3.ClH/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19;/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19);1H/t8-,9+;/m1./s1

> <INCHI_KEY>
CMKFYLGNPVHLJV-RJUBDTSPSA-N

> <FORMULA>
C12H17ClN4O3

> <MOLECULAR_WEIGHT>
300.74

> <EXACT_MASS>
300.0989181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.28022226671664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one hydrochloride

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.7721522559999996

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337832285382088

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028735855557965

> <JCHEM_PKA_STRONGEST_BASIC>
7.474052174897783

> <JCHEM_POLAR_SURFACE_AREA>
100.95

> <JCHEM_REFRACTIVITY>
70.92160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002180

> <NAME>
Ulodesine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12353

> <DRUG_NAME>
Ulodesine

> <CAS_NUMBER>
615580-53-5

> <UNII>
O0JCK72YU4

$$$$