
 Isoindoline, 26

 58 62  0  0  0  0  0  0  0  0999 V2000
   -0.0685   -0.3601   -2.6369 C   0  0  0  0  0
   -1.4011   -0.5243   -1.9017 C   0  0  0  0  0
   -1.3342   -0.1626   -0.4761 N   0  0  0  0  0
   -0.6839    1.1387   -0.2326 C   0  0  0  0  0
    0.6101    1.3835   -1.0164 C   0  0  0  0  0
    0.4800    1.0614   -2.5090 C   0  0  0  0  0
   -0.3207    2.0512   -3.3245 C   0  0  0  0  0
   -1.3953    2.6727   -2.8148 N   0  0  0  0  0
   -1.9309    3.4301   -3.8357 O   0  0  0  0  0
   -1.1821    3.2757   -4.9566 C   0  0  0  0  0
   -0.1300    2.4151   -4.6886 C   0  0  0  0  0
    0.7745    2.1158   -5.7239 C   0  0  0  0  0
    0.5672    2.7099   -6.9783 C   0  0  0  0  0
   -0.5132    3.5655   -7.1933 C   0  0  0  0  0
   -1.4252    3.8744   -6.1876 C   0  0  0  0  0
   -0.6809    4.1080   -8.4086 F   0  0  0  0  0
   -2.6831   -0.2406    0.2004 C   0  0  0  0  0
   -3.6826    0.9114   -0.1630 C   0  0  0  0  0
   -5.0132    0.8640    0.4823 N   0  0  0  0  0
   -5.8714    1.9119   -0.1041 C   0  0  0  0  0
   -7.3113    1.7860    0.3993 C   0  0  0  0  0
   -7.3817    1.6916    1.8996 C   0  0  0  0  0
   -8.5917    1.9332    2.5620 C   0  0  0  0  0
   -8.6688    1.8179    3.9488 C   0  0  0  0  0
   -7.5413    1.4525    4.6806 C   0  0  0  0  0
   -6.3354    1.1984    4.0263 C   0  0  0  0  0
   -6.2453    1.3030    2.6302 C   0  0  0  0  0
   -4.9126    1.0747    1.9426 C   0  0  0  0  0
   -3.3833   -1.6172   -0.0017 C   0  0  0  0  0
   -2.5287   -2.7180    0.3176 O   0  0  0  0  0
    0.6610   -1.0671   -2.2191 H   0  0  0  0  0
   -0.1964   -0.6327   -3.6914 H   0  0  0  0  0
   -1.6717   -1.5809   -1.9988 H   0  0  0  0  0
   -2.1731    0.0495   -2.4249 H   0  0  0  0  0
   -1.3466    1.9752   -0.4527 H   0  0  0  0  0
   -0.4502    1.2153    0.8367 H   0  0  0  0  0
    0.9307    2.4234   -0.8758 H   0  0  0  0  0
    1.4007    0.7536   -0.5863 H   0  0  0  0  0
    1.4973    1.0679   -2.9251 H   0  0  0  0  0
    1.6137    1.4456   -5.5648 H   0  0  0  0  0
    1.2496    2.5048   -7.7993 H   0  0  0  0  0
   -2.2658    4.5337   -6.3560 H   0  0  0  0  0
   -2.4557   -0.1715    1.2728 H   0  0  0  0  0
   -3.8312    0.8875   -1.2493 H   0  0  0  0  0
   -3.2404    1.8847    0.0730 H   0  0  0  0  0
   -5.8920    1.8200   -1.1973 H   0  0  0  0  0
   -5.4757    2.9105    0.1281 H   0  0  0  0  0
   -7.7744    0.8871   -0.0261 H   0  0  0  0  0
   -7.8820    2.6557    0.0524 H   0  0  0  0  0
   -9.4790    2.2123    1.9990 H   0  0  0  0  0
   -9.6092    2.0107    4.4573 H   0  0  0  0  0
   -7.6028    1.3648    5.7619 H   0  0  0  0  0
   -5.4635    0.9173    4.6117 H   0  0  0  0  0
   -4.2764    1.9414    2.1667 H   0  0  0  0  0
   -4.4511    0.1886    2.3943 H   0  0  0  0  0
   -3.7336   -1.7442   -1.0320 H   0  0  0  0  0
   -4.2573   -1.7050    0.6511 H   0  0  0  0  0
   -1.7658   -2.3479    0.8050 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 42  1  0  0  0
 17 29  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
Isoindoline, 26

>  <PubChem CID>
57339707

>  <Formula>
C24H28FN3O2

>  <Molecular Weight>
409.505000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)C(CN4CCC5=CC=CC=C5C4)CO

>  <Isomeric SMILES>
C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)C(CN4CCC5=CC=CC=C5C4)CO

>  <InChI Std. ID>
InChI=1S/C24H28FN3O2/c25-20-5-6-22-23(13-20)30-26-24(22)18-8-11-28(12-9-18)21(16-29)15-27-10-7-17-3-1-2-4-19(17)14-27/h1-6,13,18,21,29H,7-12,14-16H2

>  <InChI Key>
AJTFQQUHXJLYJZ-UHFFFAOYSA-N

