1475337
  -OEChem-05102417092D

 42 43  0     0  0  0  0  0  0999 V2000
    4.5981    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    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
    8.0622    3.7500    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
    9.7942    3.7500    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
    2.8660   -0.2500    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
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1475337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQAAAADArF2ga+xJLIFAqoAjV3VHDCiCAxMjAI2CA+fNhMZuLksZvUMChk1BHI6AewkAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2,3-dichloro-N-(6-methoxy-3-pyridyl)-3-(p-tolylmethylsulfonyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfonyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2,3-dichloro-<I>N</I>-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-2,3-dichloro-N-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3-[(4-methylphenyl)methylsulfonyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2,3-dichloro-N-(6-methoxy-3-pyridyl)-3-(4-methylbenzyl)sulfonyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
WYMDXXSMQXLDSI-FOCLMDBBSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
414.0207836

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16Cl2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CS(=O)(=O)C(=C(C(=O)NC2=CN=C(C=C2)OC)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CS(=O)(=O)/C(=C(\C(=O)NC2=CN=C(C=C2)OC)/Cl)/Cl

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.0207836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  12  8
11  13  8
12  16  8
13  17  8
14  16  8
14  17  8
21  22  8
21  23  8
22  24  8
24  25  8
9  23  8
9  25  8

$$$$