60218002
  -OEChem-05072412172D

 47 48  0     0  0  0  0  0  0999 V2000
    5.4641    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
60218002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQEAAAADQiF2AyywYMQQAiJAiVSUwCCAAAlChAoiB0IZMoIIDLglZGEIQhghgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluorophenyl)-4-isopentylsulfanyl-N-methyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluorophenyl)-N-methyl-4-(3-methylbutylthio)-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluorophenyl)-<I>N</I>-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluorophenyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluorophenyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluorophenyl)-4-(isoamylthio)-N-methyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21FN2O3S/c1-13(2)10-11-26-18-9-8-14(12-17(18)22(24)25)19(23)21(3)16-7-5-4-6-15(16)20/h4-9,12-13H,10-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWAPJZJGOQCZNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
376.12569187

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=CC=C2F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=CC=C2F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.12569187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  16  8
14  17  8
15  17  8
15  18  8
16  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$