Mrv1652304281719142D          

 52 57  0  0  0  0            999 V2000
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.6499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.4750    0.0000 F   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
  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 24 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 28 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 22 39  2  0  0  0  0
 16 40  1  0  0  0  0
 44 16  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05119

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCN1CCC(CC1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C(SCC2=C(F)C(F)=CC=C2)=CC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3

> <INCHI_KEY>
NNBGCSGCRSCFEA-UHFFFAOYSA-N

> <FORMULA>
C40H38F5N3O3S

> <MOLECULAR_WEIGHT>
735.81

> <EXACT_MASS>
735.255404085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71232060680383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[(2,3-difluorophenyl)methyl]sulfanyl}-4-oxo-1,4-dihydroquinolin-1-yl)-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
8.076236911999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.87520439856803

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.768618781490428

> <JCHEM_PKA_STRONGEST_BASIC>
8.398271501749628

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
206.32189999999989

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilapladib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05119

> <SECONDARY_ACCESSION_NUMBERS>
DB05256

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rilapladib

> <SYNONYMS>
Rilapladib

$$$$