
 CHEMBL94579

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.2748   -2.4254    1.7401 C   0  0  0  0  0
    2.7464   -2.2515    1.5087 C   0  0  0  0  0
    3.3051   -0.9766    1.3720 C   0  0  0  0  0
    4.6733   -0.8247    1.1351 C   0  0  0  0  0
    5.5055   -1.9455    1.0276 C   0  0  0  0  0
    4.9432   -3.2218    1.1495 C   0  0  0  0  0
    3.5748   -3.3728    1.3859 C   0  0  0  0  0
    6.9783   -1.7779    0.7502 C   0  0  0  0  0
    7.2712   -1.7114   -0.7502 C   0  0  0  0  0
    8.7080   -1.5257   -0.9715 N   0  0  0  0  0
    9.4307   -2.5746   -1.0970 C   0  0  0  0  0
   10.8888   -2.4955   -1.3208 C   0  0  0  0  0
   11.4062   -3.8025   -1.3986 C   0  0  0  0  0
   12.7612   -3.9905   -1.5913 C   0  0  0  0  0
   13.5936   -2.8637   -1.6933 C   0  0  0  0  0
   13.0551   -1.5643   -1.6208 C   0  0  0  0  0
   11.6839   -1.3701   -1.4318 C   0  0  0  0  0
   14.9192   -3.1648   -1.8658 O   0  0  0  0  0
   15.8402   -2.0824   -1.8001 C   0  0  0  0  0
   10.2591   -4.7335   -1.2154 C   0  0  0  0  0
   10.1705   -6.0112   -1.1731 N   0  0  0  0  0
   11.2962   -6.9186   -1.3421 C   0  0  0  0  0
   12.0005   -7.1528   -0.0034 C   0  0  0  0  0
   13.1439   -8.1298   -0.1225 C   0  0  0  0  0
   14.4396   -7.6844   -0.4100 C   0  0  0  0  0
   15.4921   -8.5949   -0.5304 C   0  0  0  0  0
   15.2702   -9.9655   -0.3571 C   0  0  0  0  0
   13.9731  -10.4133   -0.0861 C   0  0  0  0  0
   12.9194   -9.5034    0.0314 C   0  0  0  0  0
   16.4032  -10.9364   -0.5068 C   0  0  0  0  0
    9.1666   -3.9152   -1.0588 N   0  0  0  0  0
    0.8062   -1.4860    2.0517 H   0  0  0  0  0
    1.0969   -3.1590    2.5333 H   0  0  0  0  0
    0.7883   -2.7655    0.8206 H   0  0  0  0  0
    2.6799   -0.0901    1.4495 H   0  0  0  0  0
    5.0865    0.1767    1.0335 H   0  0  0  0  0
    5.5657   -4.1090    1.0628 H   0  0  0  0  0
    3.1575   -4.3733    1.4752 H   0  0  0  0  0
    7.5327   -2.6057    1.2105 H   0  0  0  0  0
    7.3451   -0.8698    1.2459 H   0  0  0  0  0
    6.7504   -0.8550   -1.1947 H   0  0  0  0  0
    6.8843   -2.5959   -1.2719 H   0  0  0  0  0
   13.2068   -4.9723   -1.6567 H   0  0  0  0  0
   13.6832   -0.6833   -1.7107 H   0  0  0  0  0
   11.2535   -0.3758   -1.3692 H   0  0  0  0  0
   16.8494   -2.4981   -1.8765 H   0  0  0  0  0
   15.7676   -1.5584   -0.8415 H   0  0  0  0  0
   15.6984   -1.3946   -2.6400 H   0  0  0  0  0
   11.9780   -6.5919   -2.1319 H   0  0  0  0  0
   10.8934   -7.8731   -1.7043 H   0  0  0  0  0
   11.2789   -7.5256    0.7357 H   0  0  0  0  0
   12.3713   -6.2077    0.4114 H   0  0  0  0  0
   14.6443   -6.6244   -0.5391 H   0  0  0  0  0
   16.4899   -8.2264   -0.7579 H   0  0  0  0  0
   13.7723  -11.4749    0.0383 H   0  0  0  0  0
   11.9196   -9.8749    0.2461 H   0  0  0  0  0
   16.1517  -11.9113   -0.0761 H   0  0  0  0  0
   17.2935  -10.5693    0.0145 H   0  0  0  0  0
   16.6402  -11.0760   -1.5662 H   0  0  0  0  0
    8.2532   -4.3121   -0.9086 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 31  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL94579

>  <PubChem CID>
136110890

>  <Formula>
C27H29N3O

>  <Molecular Weight>
411.549000

>  <IUPAC Name>
5-methoxy-1-N,3-N-bis[2-(4-methylphenyl)ethyl]isoindole-1,3-diimine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCN=C2C3=C(C=C(C=C3)OC)C(=NCCC4=CC=C(C=C4)C)N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCN=C2C3=C(C=C(C=C3)OC)C(=NCCC4=CC=C(C=C4)C)N2

>  <InChI Std. ID>
InChI=1S/C27H29N3O/c1-19-4-8-21(9-5-19)14-16-28-26-24-13-12-23(31-3)18-25(24)27(30-26)29-17-15-22-10-6-20(2)7-11-22/h4-13,18H,14-17H2,1-3H3,(H,28,29,30)

>  <InChI Key>
FZBLHXZTCWYRSV-UHFFFAOYSA-N

