5523858
  -OEChem-04192411442D

 44 47  0     1  0  0  0  0  0999 V2000
    3.9176    0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8000   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  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 10  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  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  1  0  0  0
  9 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 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 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5523858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgAYAAAADwyBmAAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-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)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFFWFAUFYUNHEL-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
307.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
9  16  5

$$$$