5703389
  -OEChem-04162400102D

 20 20  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8475    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    1.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    2.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410    1.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  3  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5703389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMABkAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHAYAAAAACAKBUCCyAYAAAAqUBCBCAHBjAIAgDRBIiBgAAogIICKhExCAAAAggAAoiAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(5-chloro-2-thienyl)-2-methylsulfonyl-prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(5-chloro-2-thiophenyl)-2-methylsulfonyl-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(5-chloranylthiophen-2-yl)-2-methylsulfonyl-prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(5-chloro-2-thienyl)-2-mesyl-acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6ClNO2S2/c1-14(11,12)7(5-10)4-6-2-3-8(9)13-6/h2-4H,1H3/b7-4-

> <PUBCHEM_IUPAC_INCHIKEY>
MEGITKOWIKOEQL-DAXSKMNVSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
246.9528485

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6ClNO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C(=CC1=CC=C(S1)Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)/C(=C\C1=CC=C(S1)Cl)/C#N

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.9528485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
12  13  8
3  13  8
3  9  8
9  11  8

$$$$