4508987
  -OEChem-05201300582D

 50 53  0     0  0  0  0  0  0999 V2000
    3.8660    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -3.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945    2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2243    3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564    3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9564    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    0.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670    3.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    1.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5670    2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -3.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -2.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4508987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB4AAAHgAMAAAADgyBngAChJIYAACrA4VwVgCQBAAlIAAyGCE0TFoAJh5I0NKElchmrBjISUOYz+D/AAAAAAAAAACAAACAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(1-acetyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl)ethyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(1-acetyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl)ethyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

> <PUBCHEM_IUPAC_NAME>
3-[2-(1-acetyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl)ethyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(1-ethanoyl-6,6-dimethyl-4-oxidanylidene-5,7-dihydroindazol-3-yl)ethyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(1-acetyl-4-keto-6,6-dimethyl-5,7-dihydroindazol-3-yl)ethyl]-6,7-dihydro-5H-indoxazen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O4/c1-11(24)23-14-9-20(2,3)10-16(26)18(14)12(21-23)7-8-13-19-15(25)5-4-6-17(19)27-22-13/h4-10H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BXQJMBRHXPOODC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
369.168856

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.41432

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2=C(C(=O)CC(C2)(C)C)C(=N1)CCC3=NOC4=C3C(=O)CCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2=C(C(=O)CC(C2)(C)C)C(=N1)CCC3=NOC4=C3C(=O)CCC4

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.168856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  16  8
19  20  8
2  23  8
2  7  8
20  23  8
5  11  8
5  6  8
6  16  8
7  19  8

$$$$