10210377
  -OEChem-04252403322D

 70 73  0     1  0  0  0  0  0999 V2000
    2.3660    0.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7476   -1.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -3.2976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6284    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    9.7942   -2.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1954   -3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0044   -1.9703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1090   -2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2179   -1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599   -1.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   -3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5054   -3.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3005   -3.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154   -2.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3372   -1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    0.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 40  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  1  0  0  0  0
  7 50  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 51  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 36  2  0  0  0  0
 29 37  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 38  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 64  1  0  0  0  0
 36 39  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
10210377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
909

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAECAAADhzhmhY/8JMYEgCoAjd3dACCgCkxEiAp2CE4dJqKcHLAnZGUYAhqhgLYyCcYiMCPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-1-pyrrolidin-1-iumyl)-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>-[6-(3-hydroxy-1-oxidopyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxidopyrrolidin-1-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(1-oxidanidyl-3-oxidanyl-pyrrolidin-1-ium-1-yl)pyridin-3-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(3-hydroxy-1-oxido-pyrrolidin-1-ium-1-yl)-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H29F6N3O3/c1-17-7-5-6-8-22(17)23-14-25(38(41)10-9-21(39)16-38)36-15-24(23)37(4)26(40)27(2,3)18-11-19(28(30,31)32)13-20(12-18)29(33,34)35/h5-8,11-15,21,39H,9-10,16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
STEMUHCMFCWMHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
581.21131077

> <PUBCHEM_MOLECULAR_FORMULA>
C29H29F6N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
581.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)[N+]4(CCC(C4)O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)[N+]4(CCC(C4)O)[O-]

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.21131077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  17  8
11  22  8
17  18  8
18  19  8
19  20  8
20  22  8
24  29  8
24  32  8
25  30  8
25  31  8
29  36  8
30  33  8
31  34  8
32  38  8
33  35  8
34  35  8
36  39  8
38  39  8
15  7  3
10  8  3

$$$$