3558680
  -OEChem-05191301142D

 64 69  0     1  0  0  0  0  0999 V2000
    9.2619    0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.7154    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.3958   -1.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    1.7154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5298   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1719    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778    3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740    4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    0.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178    0.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3178   -1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739   -1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346    2.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    2.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -2.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -3.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052    1.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    3.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6540    4.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -4.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309   -2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309   -4.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  2  0  0  0  0
 16 47  1  0  0  0  0
 17 21  2  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 25 55  1  0  0  0  0
 26 31  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3558680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAA8eMECAAAAAECxUAAAHgAIAAAADCzBmAQyBoMABACgAyBiAACSCAAgIAAYiAA+DJgMJqKE8RuOOCjmyBGIqAeQwOAOYAACAAAIAADAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1'-benzyl-9-methyl-2-(p-tolyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

> <PUBCHEM_IUPAC_CAS_NAME>
9-methyl-2-(4-methylphenyl)-1'-(phenylmethyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

> <PUBCHEM_IUPAC_NAME>
1'-benzyl-9-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-methyl-2-(4-methylphenyl)-1'-(phenylmethyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1'-benzyl-9-methyl-2-(p-tolyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H31N3O/c1-21-8-11-24(12-9-21)26-19-27-25-18-22(2)10-13-28(25)33-29(32(27)30-26)14-16-31(17-15-29)20-23-6-4-3-5-7-23/h3-13,18,27H,14-17,19-20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LUGXZEVPDSZPSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
437.246713

> <PUBCHEM_MOLECULAR_FORMULA>
C29H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
437.57594

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)C)OC35CCN(CC5)CC6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C=CC(=C4)C)OC35CCN(CC5)CC6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
28.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.246713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  13  8
12  16  8
13  17  8
16  19  8
17  21  8
18  22  8
18  23  8
19  21  8
20  25  8
20  26  8
22  27  8
23  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
8  38  3

$$$$