9360061
  -OEChem-05052417582D

 62 65  0     0  0  0  0  0  0999 V2000
    4.4694    0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -2.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5566   -1.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -2.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   -0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385   -0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1746   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9836   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6881    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5836    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4107    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    3.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3061    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    1.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -3.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -2.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -3.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -3.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -2.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -1.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -3.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0925   -0.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8279   -1.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206   -1.1765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    0.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554   -0.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122    1.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5196    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172    2.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -0.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3228    0.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    3.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8077    2.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0720    0.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8906    0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5764    1.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9360061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAQAAAADIjBmAQzwIPAAACIAiVSUACCAAAhAgAIiAGIZIiIYDLAkbGUIAholyLIyAcYiMCOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[4-(2,3-dimethylphenyl)piperazino]-2-keto-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N4O3/c1-17-8-7-9-19(18(17)2)25-12-14-26(15-13-25)20(28)16-27-21(29)23(24-22(27)30)10-5-3-4-6-11-23/h7-9H,3-6,10-16H2,1-2H3,(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QMOULLOONONUBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
412.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)C

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
23  24  8
23  25  8
24  26  8
25  28  8
26  29  8
28  29  8

$$$$