Mrv1909 12031915182D          

 27 26  0  0  0  0            999 V2000
    4.6290    1.6557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.9027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.2158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2749   -1.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0094   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5780    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -1.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0780   -1.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.5709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7980    0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -3.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150   -1.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  6  0  0  0
  9  4  1  1  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 15 10  1  0  0  0  0
  3  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 19  1  0  0  0  0
 19 12  1  0  0  0  0
 12 15  1  0  0  0  0
 10 11  1  1  0  0  0
 18 20  1  0  0  0  0
  4  5  1  0  0  0  0
 18 21  1  1  0  0  0
  5  6  2  0  0  0  0
 10 22  1  6  0  0  0
 12 13  1  1  0  0  0
  3 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  0  0  0  0
 13 14  1  0  0  0  0
 17 25  2  0  0  0  0
  7  8  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002578

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC(C)[C@H](N)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O6.2ClH/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22;;/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22);2*1H/t8-,10+,11-,13-,15-;;/m1../s1

> <INCHI_KEY>
XENHXZMAOSTXGD-DSMKLBDQSA-N

> <FORMULA>
C15H26Cl2N4O6

> <MOLECULAR_WEIGHT>
429.3

> <EXACT_MASS>
428.12294

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.887410364697686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl (2S)-2-amino-3-methylbutanoate dihydrochloride

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.543685584666667

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.594093673719328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.593217172359266

> <JCHEM_PKA_STRONGEST_BASIC>
7.477743913894115

> <JCHEM_POLAR_SURFACE_AREA>
160.70000000000002

> <JCHEM_REFRACTIVITY>
85.18369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002578

> <NAME>
Valopicitabine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB13920

> <DRUG_NAME>
Valopicitabine

> <CAS_NUMBER>
640725-71-9

> <UNII>
7KNU786IT4

$$$$