Mrv1909 11051917242D          

 30 33  0  0  0  0            999 V2000
   -3.5837    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    3.1023    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -1.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8617   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -2.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -3.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  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
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  6  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01640

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC(I)=CC=C3)C(=O)CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1

> <INCHI_KEY>
QNURTFDBHAQRSI-OAHLLOKOSA-N

> <FORMULA>
C24H24IN3O2

> <MOLECULAR_WEIGHT>
513.3707

> <EXACT_MASS>
513.091320447

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.739243806686446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.568487301333334

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.375386125520198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787394251852092

> <JCHEM_PKA_STRONGEST_BASIC>
3.0926539615876534

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
129.94299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01640

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

> <SYNONYMS>
(4R)-3-[4-[[2-[(3-Iodophenyl)methyl]-3-oxocyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

$$$$