Mrv1652310211601502D          

 45 49  0  0  0  0            999 V2000
    2.4454   14.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   13.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   12.6770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   12.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   11.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   10.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   11.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.6164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    7.3145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  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 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12724

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)N1CCN(CC2=CC=C(NC(=O)C3=CC=C(C=C3)C3=CC(NC(=O)C4CC4)=CC=C3OC(F)(F)F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)

> <INCHI_KEY>
MAQDQJWCSSCURR-UHFFFAOYSA-N

> <FORMULA>
C32H35F3N4O5S

> <MOLECULAR_WEIGHT>
644.71

> <EXACT_MASS>
644.228025906

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.94148953872644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-cyclopropaneamido-N-(4-{[4-(propane-1-sulfonyl)piperazin-1-yl]methyl}phenyl)-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-carboxamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.702943223

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.370592573648825

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.713239596698994

> <JCHEM_PKA_STRONGEST_BASIC>
6.049784204960995

> <JCHEM_POLAR_SURFACE_AREA>
108.05000000000001

> <JCHEM_REFRACTIVITY>
163.9216

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-cyclopropaneamido-N-(4-{[4-(propane-1-sulfonyl)piperazin-1-yl]methyl}phenyl)-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12724

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-7295

$$$$