68748340
  -OEChem-05062413282D

 44 46  0     1  0  0  0  0  0999 V2000
    3.7320    0.7228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7228    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2353    2.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.3106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    3.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    3.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    3.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    3.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    0.9687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    3.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6781    1.5521    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68748340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQQAAADCjB2AwywYLAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLAkbGUIAhglADIyAcYgQAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-fluoro-4-methyl-phenyl)sulfonyl-N-phenyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-fluoro-4-methylphenyl)sulfonyl-N-phenyl-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-fluoro-4-methylphenyl)sulfonyl-<I>N</I>-phenylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(3-fluoro-4-methylphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-fluoranyl-4-methyl-phenyl)sulfonyl-N-phenyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-fluoro-4-methyl-phenyl)sulfonyl-N-phenyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19FN2O3S/c1-13-9-10-15(12-16(13)19)25(23,24)21-11-5-8-17(21)18(22)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZHVLIOPEWBOWLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
362.11004181

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NC3=CC=CC=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NC3=CC=CC=C3)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.11004181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  23  8
21  24  8
23  25  8
24  25  8
8  12  3

$$$$