24817993
  -OEChem-04262402282D

 63 66  0     0  0  0  0  0  0999 V2000
    2.0000   -6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 59  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 37  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24817993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
888

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwYQQAAADArB2CwywYPAAAKIAiVSUHDCABAlBwAIiBmIZsgIYDLBl7HUIQhglgDIyYcYiACOAAAAgAAAABAAAAEAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-chloroanilino)-2-oxo-ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl]-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-chloroanilino)-2-keto-ethyl]-3-[4-(4-fluorophenyl)piperazino]sulfonyl-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26ClFN4O4S/c1-30(18-25(33)29-24-8-3-2-7-23(24)27)26(34)19-5-4-6-22(17-19)37(35,36)32-15-13-31(14-16-32)21-11-9-20(28)10-12-21/h2-12,17H,13-16,18H2,1H3,(H,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
ZMYFKGXZLCRHJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
544.1347324

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26ClFN4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
545.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)NC1=CC=CC=C1Cl)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)NC1=CC=CC=C1Cl)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
98.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.1347324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
16  18  8
16  19  8
17  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  25  8
22  26  8
23  27  8
24  27  8
25  26  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$