60196438
  -OEChem-05032421262D

 40 40  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    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
    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
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   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
    5.4641    1.2500    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
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    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
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  2   3   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60196438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OCBEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYAQAAADAaF2CKyBoAABAKIAiFSEHCCCAAkJQAIiAEGDsgMJjKFtxuAMSBkwBEIrYeYyACOYAAAIAABAADAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2-chloro-4-methyl-benzoyl)-[(E)-2-(4-methoxyphenyl)vinyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(2-chloro-4-methylphenyl)-oxomethyl]-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2-chloro-4-methylbenzoyl)-[(<I>E</I>)-2-(4-methoxyphenyl)ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME>
sodium;(2-chloro-4-methylbenzoyl)-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylazanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2-chloranyl-4-methyl-phenyl)carbonyl-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2-chloro-4-methyl-benzoyl)-[(E)-2-(4-methoxyphenyl)vinyl]sulfonyl-azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClNO4S.Na/c1-12-3-8-15(16(18)11-12)17(20)19-24(21,22)10-9-13-4-6-14(23-2)7-5-13;/h3-11H,1-2H3,(H,19,20);/q;+1/p-1/b10-9+;

> <PUBCHEM_IUPAC_INCHIKEY>
SHOKRELNZJPTJV-RRABGKBLSA-M

> <PUBCHEM_EXACT_MASS>
387.0308011

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClNNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(=O)[N-]S(=O)(=O)C=CC2=CC=C(C=C2)OC)Cl.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(=O)[N-]S(=O)(=O)/C=C/C2=CC=C(C=C2)OC)Cl.[Na+]

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.0308011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
12  15  8
13  16  8
14  19  8
14  20  8
19  23  8
20  24  8
22  23  8
22  24  8
9  12  8
9  13  8

$$$$