
 Isoindoline, 8

 55 59  0  0  0  0  0  0  0  0999 V2000
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    0.8055   -1.1384   -0.5661 C   0  0  0  0  0
    1.5739   -0.0858    0.2464 C   0  0  0  0  0
    1.6327   -0.3369    1.7408 C   0  0  0  0  0
    1.0215   -1.3997    2.2898 N   0  0  0  0  0
    1.2372   -1.3165    3.6490 O   0  0  0  0  0
    1.9938   -0.2261    3.9263 C   0  0  0  0  0
    2.2924    0.4341    2.7446 C   0  0  0  0  0
    3.0838    1.5960    2.8084 C   0  0  0  0  0
    3.5263    2.0356    4.0670 C   0  0  0  0  0
    3.1888    1.3324    5.2231 C   0  0  0  0  0
    2.4128    0.1787    5.1872 C   0  0  0  0  0
    3.6297    1.7842    6.4067 F   0  0  0  0  0
   -2.7575    0.2499   -0.0200 C   0  0  0  0  0
   -3.0117   -0.1914    1.4617 C   0  0  0  0  0
   -4.4075   -0.1863    1.9118 N   0  0  0  0  0
   -5.2906   -1.0906    1.1417 C   0  0  0  0  0
   -6.2596   -1.6229    2.1468 C   0  0  0  0  0
   -7.4340   -2.3319    1.9461 C   0  0  0  0  0
   -8.1390   -2.7614    3.0717 C   0  0  0  0  0
   -7.6637   -2.4923    4.3652 C   0  0  0  0  0
   -6.4767   -1.7789    4.5530 C   0  0  0  0  0
   -5.7967   -1.3448    3.4306 C   0  0  0  0  0
   -4.5091   -0.5934    3.3366 C   0  0  0  0  0
   -3.4580    1.6085   -0.3095 C   0  0  0  0  0
   -3.2785    2.0266   -1.6626 O   0  0  0  0  0
    1.1000    1.4682   -1.1770 H   0  0  0  0  0
    1.4657    2.0888    0.4206 H   0  0  0  0  0
   -0.8956    2.2929   -0.1090 H   0  0  0  0  0
   -0.6545    1.2776    1.3069 H   0  0  0  0  0
   -0.8885   -1.5116    0.6713 H   0  0  0  0  0
   -1.1923   -1.7573   -1.0321 H   0  0  0  0  0
    1.1781   -2.1473   -0.3458 H   0  0  0  0  0
    0.9910   -0.9700   -1.6361 H   0  0  0  0  0
    2.6148   -0.0911   -0.1047 H   0  0  0  0  0
    3.3535    2.1492    1.9131 H   0  0  0  0  0
    4.1362    2.9293    4.1498 H   0  0  0  0  0
    2.1546   -0.3669    6.0866 H   0  0  0  0  0
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   -2.6141   -1.1999    1.6152 H   0  0  0  0  0
   -4.7421   -1.9329    0.7038 H   0  0  0  0  0
   -5.8071   -0.5336    0.3538 H   0  0  0  0  0
   -7.7963   -2.5479    0.9467 H   0  0  0  0  0
   -9.0662   -3.3166    2.9461 H   0  0  0  0  0
   -8.2236   -2.8437    5.2277 H   0  0  0  0  0
   -6.1046   -1.5752    5.5511 H   0  0  0  0  0
   -3.6932   -1.2636    3.6384 H   0  0  0  0  0
   -4.5142    0.2931    3.9795 H   0  0  0  0  0
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   -4.5390    1.5299   -0.1501 H   0  0  0  0  0
   -2.8182    1.3037   -2.1171 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
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M  END

>  <Chemical Name>
Isoindoline, 8

>  <PubChem CID>
44215124

>  <Formula>
C23H26FN3O2

>  <Molecular Weight>
395.478000

>  <IUPAC Name>
3-(1,3-dihydroisoindol-2-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)C(CN4CC5=CC=CC=C5C4)CO

>  <Isomeric SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)C(CN4CC5=CC=CC=C5C4)CO

>  <InChI Std. ID>
InChI=1S/C23H26FN3O2/c24-19-5-6-21-22(11-19)29-25-23(21)16-7-9-27(10-8-16)20(15-28)14-26-12-17-3-1-2-4-18(17)13-26/h1-6,11,16,20,28H,7-10,12-15H2

>  <InChI Key>
BVVGNPDCIRMZHQ-UHFFFAOYSA-N

