327308
  -OEChem-05241307432D

 48 48  0     0  0  0  0  0  0999 V2000
    6.6995    3.6677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.0338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.3017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    5.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497    7.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    6.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    7.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    6.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    6.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    4.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    8.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    5.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    6.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    6.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    6.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    5.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    8.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    8.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    8.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8345    4.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 25  1  0  0  0  0
  6 48  1  0  0  0  0
  7 25  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
327308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHwAQCAAADBzhnhYCiJPJlgCoAwTwTACCgCAlACAAmSE4TNgIJnrAtJmGEYhm0AHI6Ue8AAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-4-piperidyl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-1H-pyrrole-3-carboxylic acid (1-methyl-4-piperidinyl) ester

> <PUBCHEM_IUPAC_NAME>
(1-methylpiperidin-4-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methylpiperidin-4-yl) 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-1H-pyrrole-3-carboxylic acid (1-methyl-4-piperidyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N2O2.C2HF3O2/c1-9-10(2)15-11(3)13(9)14(17)18-12-5-7-16(4)8-6-12;3-2(4,5)1(6)7/h12,15H,5-8H2,1-4H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
PNKORAOIKCUKMU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
364.160992

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.36003

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=C1C(=O)OC2CCN(CC2)C)C)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=C1C(=O)OC2CCN(CC2)C)C)C.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.160992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  20  8
9  19  8
9  20  8

$$$$