439647
  -OEChem-04192402042D

 41 42  0     1  0  0  0  0  0999 V2000
    6.4641    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  1  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 13 21  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADC/B2EQyAYBAAAKIAqBSAHBCABAgAAAIiJmAAohIIDKBkRGAIAAgkAAIiAcYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-benzyl-3-chloro-2-oxo-propyl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-benzyl-3-chloro-2-keto-propyl]-4-methyl-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQUQNUAYKLCRME-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
351.0695923

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.0695923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
12  20  8
13  21  8
15  18  8
16  19  8
17  18  8
17  19  8
20  22  8
21  22  8
7  6  5
9  12  8
9  13  8

$$$$