5523861
  -OEChem-05092421142D

 44 47  0     1  0  0  0  0  0999 V2000
    5.6660    3.1970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8000   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  6  0  0  0
 10 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5523861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmAgzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20FN3O/c1-10-15-16(11-4-6-12(20)7-5-11)17-13(21-18(15)23-22-10)8-19(2,3)9-14(17)24/h4-7,16H,8-9H2,1-3H3,(H2,21,22,23)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BNEROYONXLJEDW-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
325.15904043

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.15904043

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  17  6
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$