21600854
  -OEChem-05042413502D

 48 51  0     1  0  0  0  0  0999 V2000
    3.9176   -0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -2.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.0530    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9061   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889   -0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -3.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.7497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -0.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21600854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
717

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADwyBmAAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYgcAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,7-trimethyl-4-[(E)-styryl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

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

> <PUBCHEM_IUPAC_NAME>
3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,7-trimethyl-4-[(E)-styryl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O/c1-13-18-15(10-9-14-7-5-4-6-8-14)19-16(22-20(18)24-23-13)11-21(2,3)12-17(19)25/h4-10,15H,11-12H2,1-3H3,(H2,22,23,24)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
WZMXLBYAQQJMIJ-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
333.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C=CC4=CC=CC=C4

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.184112366

> <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>
1

> <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
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$