2C5
  Mrv0541 02241213062D          

 34 37  0  0  0  0            999 V2000
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    0.5302    0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8658   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -2.4170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -3.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    1.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.6863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 34  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 13  1  0  0  0  0
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 30 33  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
> <DATABASE_ID>
DB06953

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](OCC1=NC(Cl)=C(C=C1C1=CC(Cl)=CC=C1)C#N)(C1=CN=CN1C)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1

> <INCHI_KEY>
JVWHVGIRXILXMU-XMMPIXPASA-N

> <FORMULA>
C25H17Cl2N5O

> <MOLECULAR_WEIGHT>
474.341

> <EXACT_MASS>
473.081015605

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09554227679134587

> <JCHEM_AVERAGE_POLARIZABILITY>
47.577614380039876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.034426755

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.023807314745604

> <JCHEM_POLAR_SURFACE_AREA>
87.52

> <JCHEM_REFRACTIVITY>
128.8207

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE

$$$$