16746295
  -OEChem-05102407562D

 54 58  0     1  0  0  0  0  0999 V2000
    6.6353   -0.5962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237    4.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -1.0086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -3.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.6013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    2.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    3.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    4.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  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 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  1  0  0  0
  7 12  1  6  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  8 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAAAAAAAAAAAAAAAAAAWJAAAAwYIAAAAAAAEAB0AAAHwAAAAAADSjhmA4yBIMABECIAilSkACCCAAkIAAIiAEODMgMJjKEtRuGOSjkxhGIqYecyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aS,7R,7aS)-3-[2-fluoro-4-(3-furanyl)phenyl]-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-[2-fluoro-4-(furan-3-yl)phenyl]-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-[2-fluoro-4-(furan-3-yl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aS,7R,7aS)-3-[2-fluoranyl-4-(furan-3-yl)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-[2-fluoro-4-(3-furyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24FNO2/c1-17-6-5-9-22-24(17)26(29)28(15-18-7-3-2-4-8-18)25(22)21-11-10-19(14-23(21)27)20-12-13-30-16-20/h2-5,7-14,16-17,22,24-25H,6,15H2,1H3/t17-,22+,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSAYVNPLYDDUJO-ZSVIPDLTSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
401.17910717

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C1C(=O)N(C2C3=C(C=C(C=C3)C4=COC=C4)F)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C=C(C=C3)C4=COC=C4)F)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
33.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.17910717

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
3  29  8
3  30  8
5  31  6
6  32  5
7  12  6
8  14  6

$$$$