3AC
  Mrv0541 02241213092D          

 22 23  0  0  0  0            999 V2000
    1.2750    0.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.1389    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    5.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07035

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

> <INCHI_KEY>
XMFUXIRAVPMVRS-FNORWQNLSA-N

> <FORMULA>
C17H15IN2O2

> <MOLECULAR_WEIGHT>
406.2177

> <EXACT_MASS>
406.017821154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045243324919741544

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49921107037034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.684844916333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344248951358631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74431826048589

> <JCHEM_POLAR_SURFACE_AREA>
62.12

> <JCHEM_REFRACTIVITY>
98.22980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE

$$$$