9844019
  -OEChem-05062404082D

 61 66  0     1  0  0  0  0  0999 V2000
    3.0778   -0.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.6237    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6166    0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5294   -1.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5454   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    2.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242    3.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622   -1.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    1.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -1.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5419    0.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1400   -0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0511   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   -1.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   -4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0575   -3.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    2.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    2.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1444   -4.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -4.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -4.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -3.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    4.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218    2.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    4.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  6  2  1  1  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 53  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  1  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  2  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9844019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YMGCAAAAAADBQAAAHgAQAAAADajBmAQxwIPAAACIAiVSUACCAAAhAgAIiIGIZIiIYDLA0bGUIAhogwLIyCcUgMAOgAACAAAQAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(1<I>S</I>,3<I>a</I><I>S</I>)-2,3,3<I>a</I>,4,5,6-hexahydro-1<I>H</I>-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_NAME>
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLFMYEAXZNPWBK-REWPJTCUSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
401.246712621

> <PUBCHEM_MOLECULAR_FORMULA>
C26H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CCC(C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.246712621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  15  8
14  18  8
15  22  8
18  24  8
6  2  5
22  25  8
23  26  8
23  27  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
7  32  5

$$$$