60582129
  -OEChem-05132419462D

 51 53  0     0  0  0  0  0  0999 V2000
    7.1962    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    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
    8.0622    3.2500    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    4.2500    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
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    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
    5.4641   -2.2500    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
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9400    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
    3.9875   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    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 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 43  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60582129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAADAjB2gQ+wZPIEAKoAjV3VHDCgDAxAiAI2Dk4ZJgIYPLAkZGUIAxglADIyAcYiQCOAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(3-pyridyl)propanamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-3-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-3-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-3-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-methylpiperazino)sulfonylphenyl]-3-(3-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N4O3S/c1-22-10-12-23(13-11-22)27(25,26)18-6-2-5-17(14-18)21-19(24)8-7-16-4-3-9-20-15-16/h2-6,9,14-15H,7-8,10-13H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MNVHOGFGKQPNEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
388.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
23  24  8
23  25  8
24  26  8
26  27  8
8  25  8
8  27  8

$$$$