Mrv1652301261705382D          

 26 29  0  0  0  0            999 V2000
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   -1.5418   -1.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -1.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126   -0.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -1.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8 14  1  0  0  0  0
  9  4  1  0  0  0  0
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 12  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 17  8  1  0  0  0  0
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 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
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  7 12  2  0  0  0  0
 10  6  1  0  0  0  0
 16 13  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06579

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(CN2C=CN=C2C2=C(F)C=CC=N2)N=CN2N=C(C)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3

> <INCHI_KEY>
UAMAIHOEGLEXSV-UHFFFAOYSA-N

> <FORMULA>
C18H18FN7

> <MOLECULAR_WEIGHT>
351.389

> <EXACT_MASS>
351.160771771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.500581116717456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-2-[1-({2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl}methyl)-1H-imidazol-2-yl]pyridine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.240659825333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.957552052744152

> <JCHEM_POLAR_SURFACE_AREA>
73.79

> <JCHEM_REFRACTIVITY>
116.54629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adipiplon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06579

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Adipiplon

> <SYNONYMS>
Adipiplon

$$$$