70983399
  -OEChem-05032422322D

 55 57  0     1  0  0  0  0  0999 V2000
    8.0902   -3.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8944   -2.0233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -4.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -2.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -3.5684    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5211   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413   -2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844   -3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8826   -2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366   -4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6555   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884   -1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1962   -3.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291   -1.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70983399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQQAAADCjB2AwywYLAAAKIAiVSUHDCABAhAgAIiJmIZIgIYDLAkbGUIAhglgDIyAcYgQAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamino)phenyl]methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamino)phenyl]methyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-1-(4-fluorophenyl)sulfonyl-<I>N</I>-[[4-fluoro-3-(propylamino)phenyl]methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-(propylamino)phenyl]methyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[[4-fluoranyl-3-(propylamino)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-1-(4-fluorophenyl)sulfonyl-N-[4-fluoro-3-(propylamino)benzyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25F2N3O3S/c1-2-11-24-19-13-15(5-10-18(19)23)14-25-21(27)20-4-3-12-26(20)30(28,29)17-8-6-16(22)7-9-17/h5-10,13,20,24H,2-4,11-12,14H2,1H3,(H,25,27)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BJANVEWGNMAMBI-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
437.15846917

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25F2N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1=C(C=CC(=C1)CNC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC1=C(C=CC(=C1)CNC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.15846917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  14  5
15  17  8
15  18  8
17  20  8
18  21  8
19  22  8
19  24  8
20  23  8
21  23  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$