132317754
  -OEChem-06192423302D

 38 40  0     0  0  0  0  0  0999 V2000
    5.5321    1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    3.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    3.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8SIAAAAAAAACRAAAAHgAAAAAADEThmAYwAIMABACIAiFSEACCAAAgAAAIiAAICMgIJiKAsRiGMAAmxgGIqIeQwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-spiro[isochromane-1,4'-piperidine]-1'-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1'-spiro[3,4-dihydro-1H-2-benzopyran-1,4'-piperidine]yl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-spiro[3,4-dihydroisochromene-1,4&apos;-piperidine]-1&apos;-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-spiro[isochroman-1,4'-piperidine]-1'-ylprop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19NO2/c1-2-15(18)17-10-8-16(9-11-17)14-6-4-3-5-13(14)7-12-19-16/h2-6H,1,7-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
IOAXYCRJPNJUEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
257.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
257.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCC2(CC1)C3=CC=CC=C3CCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCC2(CC1)C3=CC=CC=C3CCO2

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.141578849

> <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>
10  14  8
13  16  8
14  17  8
16  17  8
7  10  8
7  13  8

$$$$
