56846667
  -OEChem-04192420042D

 45 48  0     1  0  0  0  0  0999 V2000
    3.9176    0.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.5530    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 25  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADwyBmAAzAIJiAAC4BqZyZACiAAEgAAIYqAEgANgIoDKAkRCAIAAgkAAIiU8YicCPgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1<I>H</I>-pyrazolo[3,4-b]quinolin-4-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-(3,7,7-trimethyl-5-oxo-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,7,7-trimethyl-5-oxidanylidene-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-keto-3,7,7-trimethyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-4-yl)benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O/c1-11-16-17(13-6-4-5-12(7-13)10-21)18-14(22-19(16)24-23-11)8-20(2,3)9-15(18)25/h4-7,17H,8-9H2,1-3H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WVBXRDQHDFTZKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
332.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC(=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC=CC(=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
77.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.16371127

> <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>
10  17  3
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$