24982642
  -OEChem-05082407222D

 53 55  0     1  0  0  0  0  0999 V2000
   10.6603   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    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   -2.0000    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
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  8 26  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24982642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
702

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQQAAADCrh2CYywYLABAKIAiVSUHDCABAhBwAIiJiIZogKYCLBk7HXIAxglADYyAcQgIAOBAIAACCBABAIBAAAQQIAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloro-5-morpholinosulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranyl-5-morpholin-4-ylsulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chloro-5-morpholinosulfonyl-phenyl)-2-[1-(2,4-dichlorophenyl)ethylamino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22Cl3N3O4S/c1-13(16-4-2-14(21)10-18(16)23)24-12-20(27)25-19-11-15(3-5-17(19)22)31(28,29)26-6-8-30-9-7-26/h2-5,10-11,13,24H,6-9,12H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GWUCMJXAAKEZPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
505.039660

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22Cl3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(C=C(C=C1)Cl)Cl)NCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=C(C=C(C=C1)Cl)Cl)NCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)Cl

> <PUBCHEM_CACTVS_TPSA>
96.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.039660

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  8
16  18  8
17  20  8
18  22  8
19  25  3
20  24  8
21  27  8
21  28  8
22  24  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$