Mrv1572004221603282D          

 22 22  0  0  1  0            999 V2000
   -0.4609   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2814   -2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    1.2190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0816    0.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1734   -0.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169   -1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115   -0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    0.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    1.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    1.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  1  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
  8 12  1  1  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
  4 19  1  6  0  0  0
  6 20  1  1  0  0  0
  7 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002381

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(CO)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1

> <INCHI_KEY>
KCURWTAZOZXKSJ-JBMRGDGGSA-N

> <FORMULA>
C9H14ClN3O5

> <MOLECULAR_WEIGHT>
279.68

> <EXACT_MASS>
279.0621983

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.35697259932505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol hydrochloride

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8193798240000003

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56499781016921

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8252484158332285

> <JCHEM_PKA_STRONGEST_BASIC>
2.428667259279386

> <JCHEM_POLAR_SURFACE_AREA>
129.60000000000002

> <JCHEM_REFRACTIVITY>
65.9573

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ara C hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002381

> <NAME>
Cytarabine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00987

> <DRUG_NAME>
Cytarabine

> <CAS_NUMBER>
69-74-9

> <UNII>
33K3DB6591

$$$$