62373
  -OEChem-05092406492D

 42 43  0     0  0  0  0  0  0999 V2000
    3.5000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    2.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    3.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    0.9325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    2.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADhThmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDKAlRCGIAAkwAGIiAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 1-methyl-4-phenyl-piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-phenyl-4-piperidinecarboxylic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 1-methyl-4-phenyl-piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4-phenyl-isonipecotic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XJKQCILVUHXVIQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
261.172878976

> <PUBCHEM_MOLECULAR_FORMULA>
C16H23NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
261.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.172878976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
15  17  8
16  17  8
9  12  8
9  13  8

$$$$