66667471
  -OEChem-05082402592D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66667471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADAahmCKyBoBABAKIAiFSEHCCCAAkJQAIiAEGDsgMJjKFtxuCOSDkwBEIqYeYyLCOYAAAIAABAADAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-4-[(4-ethylphenoxy)methyl]-N-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-4-[(4-ethylphenoxy)methyl]-N-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-4-[(4-ethylphenoxy)methyl]-<I>N</I>-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-4-[(4-ethylphenoxy)methyl]-N-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-4-[(4-ethylphenoxy)methyl]-N-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-4-[(4-ethylphenoxy)methyl]-N-mesyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClNO4S/c1-3-12-4-8-15(9-5-12)23-11-14-7-6-13(10-16(14)18)17(20)19-24(2,21)22/h4-10H,3,11H2,1-2H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
YNYOIRPEZUXZRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
367.0645069

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)OCC2=C(C=C(C=C2)C(=O)NS(=O)(=O)C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)OCC2=C(C=C(C=C2)C(=O)NS(=O)(=O)C)Cl

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.0645069

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  19  8
11  16  8
11  17  8
13  20  8
13  21  8
14  16  8
15  17  8
18  20  8
19  21  8
8  14  8
8  15  8

$$$$