73774676
  -OEChem-04182407342D

 50 53  0     1  0  0  0  0  0999 V2000
    3.9176    0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -1.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 10  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73774676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADgyBmAAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,7,7-tetramethyl-4-(o-tolyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,7,7-tetramethyl-4-(2-methylphenyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,7,7-tetramethyl-4-(2-methylphenyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME>
3,4,7,7-tetramethyl-4-(2-methylphenyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,7,7-tetramethyl-4-(2-methylphenyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,7,7-tetramethyl-4-(o-tolyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O/c1-12-8-6-7-9-14(12)21(5)17-13(2)23-24-19(17)22-15-10-20(3,4)11-16(25)18(15)21/h6-9H,10-11H2,1-5H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PMFGYKVQLSVGHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
335.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2(C3=C(NNC3=NC4=C2C(=O)CC(C4)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2(C3=C(NNC3=NC4=C2C(=O)CC(C4)(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  19  8
13  20  8
19  22  8
20  24  8
22  25  8
24  25  8
5  14  3

$$$$