24982893
  -OEChem-05132422102D

 59 62  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 33  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
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 16 21  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
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 25 50  1  0  0  0  0
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 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
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 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
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 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24982893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHwQAQAAADAjB2AwywYMAAAKIAiVSUHDCABAlAgAIiBkIZMgIYDLAlZGUIQhghgDIyYcYiACOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-fluorophenyl)methyl]-N-methyl-3-[(4-phenyl-1-piperazinyl)sulfonyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-fluorophenyl)methyl]-<I>N</I>-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorobenzyl)-N-methyl-3-(4-phenylpiperazino)sulfonyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26FN3O3S/c1-27(19-20-10-12-22(26)13-11-20)25(30)21-6-5-9-24(18-21)33(31,32)29-16-14-28(15-17-29)23-7-3-2-4-8-23/h2-13,18H,14-17,19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XNYVPTLKITVCBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
467.16789104

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.16789104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  16  8
13  17  8
14  15  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  23  8
20  23  8
21  25  8
22  25  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8

$$$$