60510736
  -OEChem-05132406562D

 63 65  0     0  0  0  0  0  0999 V2000
    7.1962    5.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    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
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    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -7.2500    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   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -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
    7.1962    1.7500    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
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2087   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    7.7869    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  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 24  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 51  1  0  0  0  0
  8 31  1  0  0  0  0
  8 60  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  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
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 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
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 15 18  1  0  0  0  0
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 23 53  1  0  0  0  0
 25 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
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 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60510736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADAjB2AQywYPAAAKIAiVSUHDCABAhAgAIiJkIZIgIYDLAkZGUIAhglADIyAcYiICOGAAAAAAAAAAwAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(4-ethylpiperazino)methyl]phenyl]-3-[4-(methylsulfamoyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N4O3S/c1-3-26-14-16-27(17-15-26)18-20-4-9-21(10-5-20)25-23(28)13-8-19-6-11-22(12-7-19)31(29,30)24-2/h4-7,9-12,24H,3,8,13-18H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BKTAVHAGURGWQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
444.21951207

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)NC

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.21951207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
25  27  8
25  28  8
26  29  8
26  30  8
27  29  8
28  30  8

$$$$