3B6
  Mrv0541 02241213092D          

 25 26  0  0  0  0            999 V2000
   -1.6739   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.0310    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.0310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7715   -0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  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
 21 24  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07039

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1

> <INCHI_KEY>
RXSZCFAPSDTELY-SFHVURJKSA-N

> <FORMULA>
C18H14IN3O3

> <MOLECULAR_WEIGHT>
447.2265

> <EXACT_MASS>
447.007984749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1545871479652455e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4400504007574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.3236167729999995

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822792895892128

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94712038782948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036684744499637

> <JCHEM_POLAR_SURFACE_AREA>
106.14000000000001

> <JCHEM_REFRACTIVITY>
102.43970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

$$$$