39609
  -OEChem-05132414302D

 55 58  0     1  0  0  0  0  0999 V2000
    5.4641    2.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9715    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.9128   -0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.4715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580    0.7275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451    0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425   -0.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785   -2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374   -3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  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
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgAIAAAADDzhmAYywIMABACIAiVSUACCBAAhAgAaiAEIbMgKJirA8ZmHMAhkxAHY6UeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholin-4-yl)methyl]-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,5-dimethyl-4-[(3-methyl-2-phenyl-4-morpholinyl)methyl]-2-phenyl-3-pyrazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
1,5-dimethyl-4-[(3-methyl-2-phenylmorpholin-4-yl)methyl]-2-phenylpyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholin-4-yl)methyl]-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,5-dimethyl-4-[(3-methyl-2-phenyl-morpholino)methyl]-2-phenyl-3-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OOGNFQMTGRZRAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
377.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OCCN1CC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
36

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  14  8
12  15  8
13  16  8
13  17  8
16  21  8
17  22  8
19  24  8
19  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
4  14  8
4  5  8
5  15  8
6  11  3
7  13  3

$$$$