3494
  -OEChem-04242405062D

 51 53  0     1  0  0  0  0  0999 V2000
    4.8100    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5966    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3978    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3488    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1190    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579    2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    2.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -0.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    0.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688    1.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475    2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
424

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAAAAABAAAAHgAACAAADVThmAYyCIMABgCIAiDSCAICAAAgAAAIiAFICIgLJjKAlRCHcAAmwAGbmAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <PUBCHEM_IUPAC_NAME>
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
ANGKOCUUWGHLCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
318.20691876

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28NO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.20691876

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6  1  3
18  19  8
18  20  8
19  21  8
10  2  3
20  22  8
21  23  8
22  23  8

$$$$