51575724
  -OEChem-04192419122D

 48 51  0     1  0  0  0  0  0999 V2000
    3.9176    0.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9061   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -3.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    3.3100    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 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  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 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
51575724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADwyBmAAzAILiAACoAqZyZACCAAGgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/p+1/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQFUYSHWMLTFPZ-QGZVFWFLSA-O

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
322.191937398

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2C3=C(NNC3=[NH+]C4=C2C(=O)CC(C4)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)[C@@H]2C3=C(NNC3=[NH+]C4=C2C(=O)CC(C4)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
55.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.191937398

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8

$$$$