9838712
 Wcorina  10100417273D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 40 40  0     1  0  0  0  0  0999 V2000
   -0.0172    1.4168    0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    3.9893   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.1659    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.8230   -1.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    9.8689   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    9.2437   -3.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    3.4895   -3.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7673    7.7431   -3.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    4.9901   -3.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    7.0035   -3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    7.1057   -3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    5.6270   -3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    5.7292   -3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   11.3928   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302    9.4654   -1.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.9109   -4.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    3.1198   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.0311    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    9.5160   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    9.5256   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    9.6019   -4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.0836   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901    7.5012   -3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    7.6831   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    5.0496   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    5.2316   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   11.7456   -2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   11.8381   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   11.6802   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    9.8182   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    8.3797   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901    9.9107   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.8256   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    3.1783   -5.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    3.3168   -4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    1.1276   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    1.8042    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    3.1098    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.5485    1.1909 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
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 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9838712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQQAAADQCBmACyAIBAAAKIAiFSEHACAAAgAAAIiAEAAIgIIDKAlRGAIAAgkAAIiAcYiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-(4-isobutylphenyl)-N-methylsulfonyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(4-isobutylphenyl)-N-mesyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
KQDRVXQXKZXMHP-LLVKDONJSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
283.124215

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
283.38644

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NS(=O)(=O)C

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

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.124215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  13  8
12  14  8
8  17  5
9  11  8
9  12  8

$$$$