74088130
  -OEChem-05042414262D

 33 33  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  4 20  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  3  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  2   3   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
74088130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMSBEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwYAQAAADAKF2CiwAIAAAAKIAiFSEHCCAAAkBQAIiAEABsgIIDKBlxGAIQBggAAIjYcYiACOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;(2-chloro-4-fluoro-benzoyl)-styrylsulfonyl-azanide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;(2-chloro-4-fluorobenzoyl)-(2-phenylethenylsulfonyl)azanide

> <PUBCHEM_IUPAC_NAME>
sodium;(2-chloro-4-fluorobenzoyl)-(2-phenylethenylsulfonyl)azanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;(2-chloranyl-4-fluoranyl-phenyl)carbonyl-(2-phenylethenylsulfonyl)azanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;(2-chloro-4-fluoro-benzoyl)-styrylsulfonyl-azanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11ClFNO3S.Na/c16-14-10-12(17)6-7-13(14)15(19)18-22(20,21)9-8-11-4-2-1-3-5-11;/h1-10H,(H,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SOWZCYCSVVVHCA-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
360.9951645

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10ClFNNaO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.8

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

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

> <PUBCHEM_CACTVS_TPSA>
60.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.9951645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  1
12  16  8
12  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
9  14  8
9  15  8

$$$$