51575722
  -OEChem-04232419502D

 45 48  0     1  0  0  0  0  0999 V2000
    3.9176    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.1900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4783   -1.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9061   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.2708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.4300    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
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
51575722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADwyBmAAzAILiAACoAqZyZACCAAGgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1<I>H</I>-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_NAME>
(4R)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/p+1/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFFWFAUFYUNHEL-MRXNPFEDSA-O

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
308.176287334

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)[NH+]=C2NN1)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@H](C3=C(CC(CC3=O)(C)C)[NH+]=C2NN1)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.176287334

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  6
16  19  8
16  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$