69934674
  -OEChem-04252421072D

 49 51  0     0  0  0  0  0  0999 V2000
   10.6603    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    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
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2751    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
    9.2573    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.5600    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 19  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69934674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ8wZLIEAKoAjV3VHDK0DA1AiAI2Lk4ZNgIIPrA1ZGEIYhglgDIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-phenylpropyl)-2-(2-pyridylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-phenylpropyl)-2-(2-pyridinylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-phenylpropyl)-2-(2-pyridylsulfonylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c25-21(23-16-8-11-17-9-2-1-3-10-17)18-12-4-5-13-19(18)24-28(26,27)20-14-6-7-15-22-20/h1-7,9-10,12-15,24H,8,11,16H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VNRSXWSNHRUZQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <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>
11  15  8
11  16  8
12  13  8
12  17  8
13  18  8
15  22  8
16  23  8
17  20  8
18  21  8
19  25  8
20  21  8
22  24  8
23  24  8
25  26  8
26  28  8
27  28  8
7  19  8
7  27  8

$$$$