1475345
  -OEChem-05092402292D

 38 39  0     1  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    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
    4.5981    0.7500    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    2.7500    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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    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
    8.9282    2.2500    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    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
    3.7320    2.2500    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
    2.0000   -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
    6.7287    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9400    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 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1475345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQAAAADArF2ia+xJLIFAqoAjV3VEDCiCAxNzAI2CA+fthMZuLls5vUMChk1BHI6AewkAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)-2-propenamide

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

> <PUBCHEM_IUPAC_NAME>
(Z)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfinyl]-N-(6-methoxypyridin-3-yl)prop-2-enamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2,3-dichloro-3-(2-chlorobenzyl)sulfinyl-N-(6-methoxy-3-pyridyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-11(8-20-13)21-16(22)14(18)15(19)25(23)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,21,22)/b15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
KGNTURBTSFOMRB-CCEZHUSRSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
417.971247

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13Cl3N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(C=C1)NC(=O)C(=C(S(=O)CC2=CC=CC=C2Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(C=C1)NC(=O)/C(=C(\S(=O)CC2=CC=CC=C2Cl)/Cl)/Cl

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.971247

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
13  15  8
14  17  8
15  17  8
18  21  8
18  22  8
21  23  8
23  24  8
4  10  3
9  22  8
9  24  8

$$$$