Mrv1652306131722002D          

 47 51  0  0  0  0            999 V2000
    3.2704   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.3842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.0822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.9039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3329   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -7.4763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -2.5764    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06311

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

> <INCHI_KEY>
WDPFJWLDPVQCAJ-UHFFFAOYSA-N

> <FORMULA>
C36H38F4N4O2S

> <MOLECULAR_WEIGHT>
666.78

> <EXACT_MASS>
666.265160306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93238884679218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxo-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.305826432666666

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.26572438174691

> <JCHEM_PKA_STRONGEST_BASIC>
8.314789564587585

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
181.07889999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darapladib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06311

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Darapladib

> <SYNONYMS>
Darapladib

$$$$