380252
  -OEChem-05231302452D

 47 49  0     1  0  0  0  0  0999 V2000
    6.3884    0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.1293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3884   -2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7152    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -3.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -0.6125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138    0.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.8338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2878    1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    2.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    1.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  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
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  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
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 44  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
380252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAaIAAAAwAAAAAAAAAAABAAAAHgAAAAAADkTBmAQyCIMABACIAiDSCACCAAAgAAAIiAEICIgIJjKAsRiGMAAmwAEIqAeayPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[(dimethylamino)methyl]vinyl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one

> <PUBCHEM_IUPAC_NAME>
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-(dimethylamino)prop-1-en-2-yl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[(dimethylamino)methyl]vinyl]-3-phenyl-2-oxaspiro[4.4]nonan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NO2/c1-15(13-20(2)3)19(16-9-5-4-6-10-16)14-18(17(21)22-19)11-7-8-12-18/h4-6,9-10H,1,7-8,11-14H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XHYMRNJDAMIDQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
299.188529

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.4073

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=C)C1(CC2(CCCC2)C(=O)O1)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=C)C1(CC2(CCCC2)C(=O)O1)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.188529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
8  12  3

$$$$