Mrv1652306131722002D          

 35 36  0  0  1  0            999 V2000
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3299  -11.2144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8820  -11.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4695  -12.5420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6625  -12.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8050  -13.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6255  -13.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7024  -11.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5014  -10.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6730   -9.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  2  0  0  0  0
 26 22  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 28 33  1  6  0  0  0
 27 34  1  1  0  0  0
 34 35  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06365

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)/t20-,21+,24-,25+/m0/s1

> <INCHI_KEY>
LBGFKUUHOPIEMA-PEARBKPGSA-N

> <FORMULA>
C26H42N4O5

> <MOLECULAR_WEIGHT>
490.645

> <EXACT_MASS>
490.315520468

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.938931097482865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(2R,3S,4S,5R)-3-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}hexadecanamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.9694498336666673

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.125180146639348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.139672708399914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8849072176057708

> <JCHEM_POLAR_SURFACE_AREA>
135.25

> <JCHEM_REFRACTIVITY>
132.28619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sapacitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06365

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sapacitabine

> <SYNONYMS>
1-(2-C-cyano-2-deoxy- ß-D-arabino-pentafuranosyl)-N4-palmitoylcytosine; Sapacitabine

$$$$