Mrv1909 12151905542D          

 19 19  0  0  0  0            999 V2000
   -1.5366   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.4140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3194    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    0.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    0.4200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    1.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -0.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  2  0  0  0  0
  7  8  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12614

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1=CC=C(C=C1)[C@@H](C)C(=O)NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1

> <INCHI_KEY>
KQDRVXQXKZXMHP-LLVKDONJSA-N

> <FORMULA>
C14H21NO3S

> <MOLECULAR_WEIGHT>
283.39

> <EXACT_MASS>
283.124214714

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990099127980163

> <JCHEM_AVERAGE_POLARIZABILITY>
30.461244555005578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-methanesulfonyl-2-[4-(2-methylpropyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.5202627033333336

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996103649204547

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
75.72099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclerastide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12614

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Reparixin

> <SYNONYMS>
Reparixin; Reparixina; Réparixine; Reparixinum

$$$$