Mrv1909 01272020352D          

 36 37  0  0  0  0            999 V2000
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   -7.4207   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7056   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658   -1.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4383    0.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -1.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7436    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    1.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -1.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8167   -0.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -1.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1359    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156   -2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383    2.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9615   -2.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  1  0  0  0
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  5  6  1  0  0  0  0
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  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
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 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
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 26 23  1  0  0  0  0
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 31 25  2  0  0  0  0
 21 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05494

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)35-20-21-24(32)25(33)26(36-21)30-19-18-22(28)29-27(30)34/h9-10,18-19,21,24-26,32-33H,2-8,11-17,20H2,1H3,(H2,28,29,34)/b10-9+/t21-,24-,25+,26-/m1/s1

> <INCHI_KEY>
FLFGNMFWNBOBGE-FNNZEKJRSA-N

> <FORMULA>
C27H45N3O6

> <MOLECULAR_WEIGHT>
507.672

> <EXACT_MASS>
507.330836181

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011729314274407628

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01803833724697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
4.650752291333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.02728233714104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.556712448742125

> <JCHEM_PKA_STRONGEST_BASIC>
4.070862701464792

> <JCHEM_POLAR_SURFACE_AREA>
134.68

> <JCHEM_REFRACTIVITY>
138.4548

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05494

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elacytarabine

> <SYNONYMS>
Elacytarabine

$$$$