68632730
  -OEChem-05122401002D

 43 46  0     0  0  0  0  0  0999 V2000
    2.0000   -0.4393    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.4612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.1565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    2.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.6888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -3.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -4.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -3.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    2.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733   -0.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974    0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    3.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    3.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  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
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68632730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHwAYAAAADAzBng4+xvJIFACiAzRnRACSjCQxsiAY2CA+/JgNZuLE8duUtCpm2BnK6Aew0PMOqEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7,8-dimethoxy-3-methyl-1-pyrazolo[3,4-c]quinolinyl)-3-fluoroaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)-3-fluoroaniline

> <PUBCHEM_IUPAC_NAME>
4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)-3-fluoroaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoranyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17FN4O2/c1-24-15-9-22-14-8-17(26-3)16(25-2)7-12(14)18(15)19(23-24)11-5-4-10(21)6-13(11)20/h4-9H,21H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JVKXCYCPWSPBIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
352.13355396

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)N)F

> <PUBCHEM_CACTVS_TPSA>
75.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.13355396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
10  14  8
12  16  8
13  20  8
13  21  8
14  17  8
16  18  8
17  18  8
20  22  8
21  23  8
22  24  8
23  24  8
4  5  8
4  9  8
5  11  8
6  12  8
6  15  8
8  10  8
8  11  8
8  9  8
9  15  8

$$$$