37838
  -OEChem-05122419152D

 50 52  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
    7.8100    1.0966    0.0000 N   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
    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
    3.3100    0.2306    0.0000 C   0  0  3  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
    5.8100    1.0966    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
    6.3100    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.2306    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
    8.8100    1.0966    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
    2.7576    0.9491    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
    5.5000    0.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023    2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    0.0185    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
    8.8100    0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4300    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    1.7166    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8QAAAAAAAAAABAAAAHgAACAAADVThmAYyCIMABgCIAiDSCAICAAAgAAAIiAFICIgJJjKAlRCGcAAmwAGLmAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-4-piperidyl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1-methyl-4-piperidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <PUBCHEM_IUPAC_NAME>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid (1-methyl-4-piperidyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27NO3/c1-20-13-11-17(12-14-20)23-18(21)19(22,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DZFJGXMHIMAYMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
317.19909372

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.19909372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  18  8
13  19  8
18  21  8
19  22  8
8  2  3
21  23  8
22  23  8

$$$$