1798709
  -OEChem-05112417502D

 51 52  0     0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 51  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1798709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgYQQAAADALl2CayAYLABAqIAiFSEHDCABAkBRAIiJkIBsgKIDKBlxGHIQhglgC4iYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-tert-butylsulfanylethyl)-4-chloro-3-morpholinosulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(tert-butylthio)ethyl]-4-chloro-3-(4-morpholinylsulfonyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-<I>tert</I>-butylsulfanylethyl)-4-chloro-3-morpholin-4-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-tert-butylsulfanylethyl)-4-chloro-3-morpholin-4-ylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-tert-butylsulfanylethyl)-4-chloranyl-3-morpholin-4-ylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(tert-butylthio)ethyl]-4-chloro-3-morpholinosulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25ClN2O4S2/c1-17(2,3)25-11-6-19-16(21)13-4-5-14(18)15(12-13)26(22,23)20-7-9-24-10-8-20/h4-5,12H,6-11H2,1-3H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PXRRUHDTNJBUHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
420.0944273

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25ClN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)SCCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCOCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)SCCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCOCC2

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.0944273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  24  8
18  25  8
24  25  8

$$$$