7440397
  -OEChem-05132408522D

 54 57  0     1  0  0  0  0  0999 V2000
    4.6660    3.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -4.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922   -4.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889   -3.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -3.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288   -2.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468   -2.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -2.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491   -3.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -4.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    4.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    4.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    3.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7440397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHgQYAAAADYyB2ACzAYJiAAioAqZyZACCAAEgCBAZqBkgANgIIDKgmRCEIAAgkACIiUcYicCOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-1-tert-butyl-3-methyl-4-[4-(methylthio)phenyl]-4,6,7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-1-tert-butyl-3-methyl-4-[4-(methylthio)phenyl]-4,6,7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3OS/c1-13-18-19(14-9-11-15(27-5)12-10-14)20-16(7-6-8-17(20)26)23-21(18)25(24-13)22(2,3)4/h9-12,19,24H,6-8H2,1-5H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHSUJIWIZFIHII-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
381.18748367

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3=C(CCCC3=O)N=C2N(N1)C(C)(C)C)C4=CC=C(C=C4)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@H](C3=C(CCCC3=O)N=C2N(N1)C(C)(C)C)C4=CC=C(C=C4)SC

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18748367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  22  8
15  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  15  6

$$$$