9838712
  -OEChem-12151900543D

 40 40  0     1  0  0  0  0  0999 V2000
    3.6869   -1.4757   -0.2143 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.9386    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -2.4386   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -0.9361    0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.2077   -0.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.4317    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.1016    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.8385   -0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8119    0.5508   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    1.3822   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.8496    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.6714   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.2691    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    1.0908   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -2.1771   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264   -1.9289    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    3.2534    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    0.8494    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.1997    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -1.6464    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    0.5979    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    0.4514   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    1.8812   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    0.7649    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    0.4474   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847    1.4958    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    1.1814   -2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.1185   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -1.7906   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -3.2400   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -2.9817    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.8634    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -1.3638    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    3.5816   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.3178    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    3.9659   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -0.2750   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -1.5178    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.4426    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -3.1183    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KQDRVXQXKZXMHP-LLVKDONJSA-N/SDF?record_type=3d

> <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

$$$$