Mrv1652310211600032D          

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -5.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -4.6919    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12354

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

> <INCHI_KEY>
AXMZZGKKZDJGAZ-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3S

> <MOLECULAR_WEIGHT>
369.48

> <EXACT_MASS>
369.139864779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28853528620792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.2148443713333332

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.705935713222797

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513799420955419

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3580633477901113

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
105.2404

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-5H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12354

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Imrecoxib

$$$$