16746376
  -OEChem-05112407192D

 47 50  0     1  0  0  0  0  0999 V2000
    7.2566    2.1138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    3.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -0.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.0044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  1  0  0  0
  7 12  1  6  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  8 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IQAAEAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEABQAAAHwBAAAABrSjBmAwyAIMAAACIAiFSEACCAAAgAAQIiAEIBKgIIDKAkRGEIAhghgCIihcciMCOgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluoro-phenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aS,7R,7aS)-3-(3-bromo-4-fluorophenyl)-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,3<I>a</I><I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3<I>a</I>,6,7,7<I>a</I>-tetrahydro-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aS,7R,7aS)-3-(3-bromanyl-4-fluoranyl-phenyl)-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluoro-phenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21BrFNO/c1-14-6-5-9-17-20(14)22(26)25(13-15-7-3-2-4-8-15)21(17)16-10-11-19(24)18(23)12-16/h2-5,7-12,14,17,20-21H,6,13H2,1H3/t14-,17+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZESNJJBGEWLRGV-KAKWUFLPSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
413.07906

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21BrFNO

> <PUBCHEM_MOLECULAR_WEIGHT>
414.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C1C(=O)N(C2C3=CC(=C(C=C3)F)Br)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=CC(=C(C=C3)F)Br)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.07906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  16  8
12  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
5  27  6
6  28  5
7  12  6
8  14  6

$$$$