66633095
  -OEChem-04172423192D

 31 33  0     0  0  0  0  0  0999 V2000
    2.2729    0.5999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -2.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -3.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -3.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140    3.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    3.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477    0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66633095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFix/gAAHgBIAAABPAzBngY+xvIIFACiAzRnRACSjCQxsiQQ2CA+/LgNZuLE8NuUtCpmyBnK6hew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_NAME>
1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12BrN3O2/c1-17-9-6-15-8-5-11(19-3)10(18-2)4-7(8)12(9)13(14)16-17/h4-6H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXRWCRIMONJUDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
321.01129

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)Br

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.01129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
14  16  8
15  16  8
4  6  8
4  9  8
5  10  8
5  13  8
6  12  8
7  12  8
7  8  8
7  9  8
8  10  8
8  11  8
9  13  8

$$$$