Mrv1909 12031915162D          

 25 26  0  0  0  0            999 V2000
    0.8641    1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    2.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3746   -1.0149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1092   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.2855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -1.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1777   -1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -2.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978    0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -3.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    3.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6  0  0  0
  7  2  1  1  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
 13  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 17  1  0  0  0  0
 17 10  1  0  0  0  0
 10 13  1  0  0  0  0
  8  9  1  1  0  0  0
 16 18  1  0  0  0  0
  2  3  1  0  0  0  0
 16 19  1  1  0  0  0
  3  4  2  0  0  0  0
  8 20  1  6  0  0  0
 10 11  1  1  0  0  0
  1 21  2  0  0  0  0
  4  5  1  0  0  0  0
  5 22  1  0  0  0  0
 11 12  1  0  0  0  0
 15 23  2  0  0  0  0
  5  6  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13920

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t8-,10+,11-,13-,15-/m1/s1

> <INCHI_KEY>
TVRCRTJYMVTEFS-ICGCPXGVSA-N

> <FORMULA>
C15H24N4O6

> <MOLECULAR_WEIGHT>
356.379

> <EXACT_MASS>
356.169584509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.023482077469744

> <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

> <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>
DB13920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Valopicitabine

> <SYNONYMS>
2'-C-methylcytidine 3'-O-L-valinyl ester; Valopicitabina; Valopicitabine

> <SALTS>
Valopicitabine dihydrochloride

$$$$