62504
  -OEChem-04252409082D

 50 52  0     1  0  0  0  0  0999 V2000
    4.8100   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8100   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3100   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2850   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9177    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 40  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADFThmAYyCIMABgCIAiDSCAICAAAgAAAIiAFICIgLJjKAlRCHcAAkwAGbmAe4yOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-ethylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_NAME>
(1-ethylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethylpiperidin-3-yl) 2-oxidanyl-2,2-diphenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2,2-diphenyl-acetic acid (1-ethyl-3-piperidyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJYOTLHNSMYONM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
339.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.18344366

> <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>
5  1  3
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  24  8
23  25  8

$$$$