67192920
  -OEChem-05062411252D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   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
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 N   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
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    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
    4.5981    3.7500    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
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    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
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3700    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  9  1  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  7 41  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  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
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67192920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB3gQ8wZLIEAKoAzV3VHDCgDAxAiAI2Lg4ZNgIIOLA0ZGEIAhglADIyIcQgMAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(6-phenyl-3-pyridyl)methylsulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(6-phenyl-3-pyridinyl)methylsulfamoyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(6-phenyl-3-pyridyl)methylsulfamoyl]phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c1-2-21(25)24-18-9-11-19(12-10-18)28(26,27)23-15-16-8-13-20(22-14-16)17-6-4-3-5-7-17/h2-14,23H,1,15H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
CTTZDFRLUXGNLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CN=C(C=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CN=C(C=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <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>
10  13  8
10  15  8
11  18  8
12  19  8
13  17  8
14  17  8
16  18  8
16  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  14  8
6  15  8
9  11  8
9  12  8

$$$$