74088121
  -OEChem-04232413292D

 37 37  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  3  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
74088121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OSBEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwYAQAAADAaF2CqyBoAABAKIAiFSEHCCCAAkJQAIiAEGDsgMJjKFtxuAMSBkwBEIrYeYyBCOAAABAAABAAAAAAIAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2-chloro-4-fluoro-benzoyl)-[2-(3-methoxyphenyl)vinylsulfonyl]azanide

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(2-chloro-4-fluorophenyl)-oxomethyl]-[2-(3-methoxyphenyl)ethenylsulfonyl]azanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2-chloro-4-fluorobenzoyl)-[2-(3-methoxyphenyl)ethenylsulfonyl]azanide

> <PUBCHEM_IUPAC_NAME>
sodium;(2-chloro-4-fluorobenzoyl)-[2-(3-methoxyphenyl)ethenylsulfonyl]azanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2-chloranyl-4-fluoranyl-phenyl)carbonyl-[2-(3-methoxyphenyl)ethenylsulfonyl]azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2-chloro-4-fluoro-benzoyl)-[2-(3-methoxyphenyl)vinylsulfonyl]azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClFNO4S.Na/c1-23-13-4-2-3-11(9-13)7-8-24(21,22)19-16(20)14-6-5-12(18)10-15(14)17;/h2-10H,1H3,(H,19,20);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UDKZUSFFGCHLCB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
391.0057292

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClFNNaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C=CS(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C=CS(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na+]

> <PUBCHEM_CACTVS_TPSA>
69.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.0057292

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  18  8
11  19  8
12  13  1
15  17  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8

$$$$