49202031
  -OEChem-05211314072D

 46 48  0     0  0  0  0  0  0999 V2000
    9.7942    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    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 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49202031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAACAjB1gQ8wZLIEAKoATV3VHDCgDAxAiAI2Dk4dJgIYPLAkZGUIAhglADIyAcciICAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(benzenesulfonamido)phenyl]-3-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(benzenesulfonamido)phenyl]-3-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(benzenesulfonamido)phenyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(phenylsulfonylamino)phenyl]-3-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(benzenesulfonamido)phenyl]-3-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c24-20(14-13-16-8-6-7-15-21-16)22-18-11-4-5-12-19(18)23-27(25,26)17-9-2-1-3-10-17/h1-12,15,23H,13-14H2,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SCDSBCYJRWADSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
381.114712

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.44816

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2NC(=O)CCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.114712

> <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>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  8
12  20  8
14  17  8
15  18  8
16  21  8
17  18  8
19  22  8
20  23  8
21  25  8
22  24  8
23  24  8
25  27  8
26  27  8
7  16  8
7  26  8
8  14  8
8  9  8
9  15  8

$$$$