Mrv1572004221605292D          

 44 45  0  0  1  0            999 V2000
  -16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8971   -0.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -0.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  2  0  0  0  0
 25 24  1  1  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 26  2  0  0  0  0
 32 27  1  4  0  0  0
 33 26  1  0  0  0  0
 33 31  2  0  0  0  0
 34 23  1  0  0  0  0
 30 34  1  1  0  0  0
 34 31  1  0  0  0  0
 35 24  1  0  0  0  0
 36 27  2  0  0  0  0
 28 37  1  6  0  0  0
 29 38  1  1  0  0  0
 39 31  1  0  0  0  0
 40 25  1  0  0  0  0
 40 30  1  0  0  0  0
 25 41  1  6  0  0  0
 28 42  1  1  0  0  0
 29 43  1  6  0  0  0
 30 44  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019171

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1

> <INCHI_KEY>
SAMRUMKYXPVKPA-VFKOLLTISA-N

> <FORMULA>
C31H55N3O6

> <MOLECULAR_WEIGHT>
565.796

> <EXACT_MASS>
565.409086503

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.4433434961545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
6.864465641000001

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.564997813917188

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.876346109640416

> <JCHEM_PKA_STRONGEST_BASIC>
0.3540811208062592

> <JCHEM_POLAR_SURFACE_AREA>
135.18

> <JCHEM_REFRACTIVITY>
156.95420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
behenoyl cytarabine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enocitabine

> <CAS>
55726-47-1

$$$$