60601098
  -OEChem-04192403152D

 54 56  0     0  0  0  0  0  0999 V2000
    7.1962    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    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
    4.5981   -3.0000    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
    3.7320   -4.5000    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
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    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
    8.2742    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    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 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 46  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60601098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAACAjB1gQ+wZPIEAKoATV3VHDCgDAxAiAI2Dk4ZJgIYPLAkZGUIAxglADIyAcciICAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-3-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-ethylpiperazino)sulfonylphenyl]-3-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N4O3S/c1-2-23-12-14-24(15-13-23)28(26,27)19-8-5-7-18(16-19)22-20(25)10-9-17-6-3-4-11-21-17/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QLOATZSCGHSGDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
402.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
24  25  8
25  26  8
26  28  8
27  28  8
8  24  8
8  27  8

$$$$