36558
  -OEChem-05251311442D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQAAAADBzhmAYyyIPABACYBiRCWACiAAAhAgAIiAAIZIkKoCLAkZGNIAhklADYyA8wgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-3-piperidyl) N-(4-cyanophenyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-cyanophenyl)carbamic acid (1-ethyl-3-piperidinyl) ester

> <PUBCHEM_IUPAC_NAME>
(1-ethylpiperidin-3-yl) N-(4-cyanophenyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-ethylpiperidin-3-yl) N-(4-cyanophenyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-cyanophenyl)carbamic acid (1-ethyl-3-piperidyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3O2/c1-2-18-9-3-4-14(11-18)20-15(19)17-13-7-5-12(10-16)6-8-13/h5-8,14H,2-4,9,11H2,1H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IGPQBGUKWXQYCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
273.147727

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
273.33026

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCC(C1)OC(=O)NC2=CC=C(C=C2)C#N

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.147727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  21  3

$$$$