30385673
  -OEChem-05261304002D

 46 48  0     0  0  0  0  0  0999 V2000
    4.5981    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   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
    4.5981    4.0000    0.0000 N   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   -3.0000    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    2.0000    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
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    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
    2.0000   -4.5000    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
    5.4641    4.5000    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   -5.5000    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
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    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
    2.6540   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    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
    4.2690   -4.1900    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
    4.2690   -5.8100    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
    6.3301    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  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>
30385673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ8wZLIEAKoAjV3VHDCgDAxEiAI2Dk4dJgIYPLAkZGUIAhglADIyAcYiICOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-phenyl-N-[4-(3-pyridylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenyl-N-[4-(3-pyridinylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-phenyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-phenyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyl-N-[4-(3-pyridylsulfamoyl)phenyl]propionamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
UWPVFAKOFGOLFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
381.114712

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.44816

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=C3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
11  18  8
11  19  8
12  16  8
12  17  8
14  16  8
15  17  8
18  21  8
19  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
26  27  8
7  25  8
7  27  8

$$$$