3617197
  -OEChem-06191319072D

 40 41  0     1  0  0  0  0  0999 V2000
    8.7788    1.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.6488    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    2.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9548    1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3617197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMQBAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAHwQYQAAACAjBkAyywIJiAAKoASVyUHCSAAAhAgAaiAC4ZIgIYCLAkbGUIAhgmADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(cyclopentylideneamino)-2-(3-fluoro-N-methylsulfonyl-anilino)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(cyclopentylideneamino)-2-(3-fluoro-N-methylsulfonylanilino)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(cyclopentylideneamino)-2-(3-fluoro-N-methylsulfonylanilino)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(cyclopentylideneamino)-2-[(3-fluorophenyl)-methylsulfonyl-amino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(cyclopentylideneamino)-2-(3-fluoro-N-mesyl-anilino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18FN3O3S/c1-22(20,21)18(13-8-4-5-11(15)9-13)10-14(19)17-16-12-6-2-3-7-12/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CRBFLDAQFGXCIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
327.105291

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.374423

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)N(CC(=O)NN=C1CCCC1)C2=CC(=CC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)N(CC(=O)NN=C1CCCC1)C2=CC(=CC=C2)F

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.105291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$