210326
 OpenBabel05082101102D

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.4387    0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290   -2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    0.5967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    0.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -2.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -2.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -1.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -2.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2348    1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -2.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -3.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -2.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    3.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    4.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    3.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    3.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    3.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    2.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    2.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    2.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7235   -1.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 38  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
210326

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
652

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAABYAAAACBAAAAHgAIAAAADgDhmAYyCIIABACIAiHSWACCCAAgIAASiAEIAMgKIDKAlRGPIAAghgCYiEcYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[8-(2,6-diethyl-4-methyl-phenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_NAME>
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[8-(2,6-diethyl-4-methyl-phenyl)-7-oxidanylidene-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid [8-(2,6-diethyl-4-methyl-phenyl)-7-keto-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MGOHCFMYLBAPRN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
400.236208

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H32N2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
400.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C

>  <PUBCHEM_CACTVS_TPSA>
59.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.236208

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
10  15  8
10  16  8
15  20  8
16  21  8
20  22  8
21  22  8
5  6  8
5  8  8
6  12  8
7  12  8
7  8  8

$$$$
