60579954
  -OEChem-04262417122D

 70 73  0     0  0  0  0  0  0999 V2000
    6.3301    5.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   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
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    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
    7.1962    3.5000    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
    3.7320   -2.5000    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
    5.4641    2.5000    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
    6.3301    1.0000    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
    5.4641    0.5000    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
    5.4641   -2.5000    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
    7.4082    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    8.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    7.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    8.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    8.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -7.0826    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
    2.2554   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  4 34  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 30  1  0  0  0  0
  8 34  1  0  0  0  0
  8 70  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 58  1  0  0  0  0
 23 28  2  0  0  0  0
 23 59  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 60  1  0  0  0  0
 26 32  2  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60579954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgQQQAAADAjB2AQywYPAAAKIAiVSUHDCABAhAgAIiBkIZIgIYDLAkZGUIAhglADIyAcYiICOEAAAQAAAAAAgAACAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(4-methylpiperazino)methyl]phenyl]-3-(4-piperidinosulfonylphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36N4O3S/c1-28-16-18-29(19-17-28)21-23-6-5-7-24(20-23)27-26(31)13-10-22-8-11-25(12-9-22)34(32,33)30-14-3-2-4-15-30/h5-9,11-12,20H,2-4,10,13-19,21H2,1H3,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PEQXHRAPANNEOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
484.25081220

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
484.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)CCC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.25081220

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
19  22  8
19  23  8
21  25  8
21  26  8
22  27  8
23  28  8
24  27  8
24  28  8
25  30  8
26  32  8
30  33  8
32  33  8

$$$$