Mrv1718006141818402D          

 39 42  0  0  0  0            999 V2000
   -5.4935   -4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    3.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    3.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -4.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -4.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21  7  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 11  2  0  0  0  0
 27 12  1  0  0  0  0
 28 17  2  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  1  0  0  0  0
 33 22  1  0  0  0  0
 33 28  1  0  0  0  0
 34 23  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37  6  1  0  0  0  0
 37 21  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14069

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(COCC)=C(\[H])C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=C(NC(C)C)C=C1)C1=CC=C(NC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+

> <INCHI_KEY>
RSJCLODJSVZNQA-BQYQJAHWSA-N

> <FORMULA>
C32H38N4O

> <MOLECULAR_WEIGHT>
494.683

> <EXACT_MASS>
494.30456186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.42792872576139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{4-[(1E)-3-ethoxyprop-1-en-1-yl]phenyl}-4-{4-[(propan-2-yl)amino]phenyl}-1H-imidazol-5-yl)-N-(propan-2-yl)aniline

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
6.814670793333335

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.389529600072532

> <JCHEM_PKA_STRONGEST_BASIC>
5.255006942428164

> <JCHEM_POLAR_SURFACE_AREA>
61.97

> <JCHEM_REFRACTIVITY>
169.24900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{4-[(1E)-3-ethoxyprop-1-en-1-yl]phenyl}-5-[4-(isopropylamino)phenyl]-3H-imidazol-4-yl)-N-isopropylaniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14069

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ONT-093

$$$$