
 CHEMBL313866

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6658    2.2770   -0.2040 C   0  0  0  0  0
    2.3438    1.0424   -0.1896 C   0  0  0  0  0
    1.6448   -0.1729   -0.1371 C   0  0  0  0  0
    0.2635   -0.1247   -0.1010 C   0  0  0  0  0
   -0.4028    1.1191   -0.1165 C   0  0  0  0  0
    0.2718    2.3252   -0.1669 C   0  0  0  0  0
   -1.8631    0.8760   -0.0832 C   0  0  0  0  0
   -2.7103    1.8332   -0.1000 N   0  0  0  0  0
   -4.1375    1.5065   -0.0908 C   0  0  0  0  0
   -4.7959    2.1597    1.1259 C   0  0  0  0  0
   -6.2653    1.8222    1.2148 C   0  0  0  0  0
   -6.6934    0.7007    1.9398 C   0  0  0  0  0
   -8.0502    0.3754    2.0034 C   0  0  0  0  0
   -8.9840    1.1680    1.3397 C   0  0  0  0  0
   -8.5726    2.2816    0.6108 C   0  0  0  0  0
   -7.2157    2.6067    0.5463 C   0  0  0  0  0
  -10.6556    0.7672    1.4188 Cl  0  0  0  0  0
   -1.9740   -0.4867   -0.0425 N   0  0  0  0  0
   -0.7869   -1.1739   -0.0525 C   0  0  0  0  0
   -0.7342   -2.4537   -0.0259 N   0  0  0  0  0
    0.5147   -3.1975   -0.0458 C   0  0  0  0  0
    0.1584   -4.6907   -0.0339 C   0  0  0  0  0
    1.3557   -5.6104   -0.0271 C   0  0  0  0  0
    2.2480   -5.6355   -1.1087 C   0  0  0  0  0
    3.3297   -6.5195   -1.1149 C   0  0  0  0  0
    3.5202   -7.3890   -0.0435 C   0  0  0  0  0
    2.6403   -7.3800    1.0356 C   0  0  0  0  0
    1.5614   -6.4929    1.0436 C   0  0  0  0  0
    4.8446   -8.4872   -0.0582 Cl  0  0  0  0  0
    2.2358    3.2033   -0.2464 H   0  0  0  0  0
    3.4324    1.0346   -0.2211 H   0  0  0  0  0
    2.1958   -1.1042   -0.1272 H   0  0  0  0  0
   -0.2669    3.2669   -0.1800 H   0  0  0  0  0
   -4.3384    0.4300   -0.0887 H   0  0  0  0  0
   -4.5850    1.8980   -1.0123 H   0  0  0  0  0
   -4.6694    3.2493    1.0852 H   0  0  0  0  0
   -4.2903    1.8386    2.0458 H   0  0  0  0  0
   -5.9724    0.0748    2.4614 H   0  0  0  0  0
   -8.3707   -0.4942    2.5707 H   0  0  0  0  0
   -9.3003    2.8992    0.0915 H   0  0  0  0  0
   -6.9035    3.4766   -0.0281 H   0  0  0  0  0
   -2.8446   -0.9911   -0.0261 H   0  0  0  0  0
    1.1224   -2.9618    0.8351 H   0  0  0  0  0
    1.0851   -2.9621   -0.9508 H   0  0  0  0  0
   -0.4614   -4.9348   -0.9069 H   0  0  0  0  0
   -0.4724   -4.8969    0.8412 H   0  0  0  0  0
    2.0979   -4.9778   -1.9622 H   0  0  0  0  0
    4.0111   -6.5319   -1.9611 H   0  0  0  0  0
    2.7818   -8.0639    1.8681 H   0  0  0  0  0
    0.8745   -6.5045    1.8876 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
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 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313866

>  <PubChem CID>
136110889

>  <Formula>
C24H21Cl2N3

>  <Molecular Weight>
422.353000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NCCC3=CC=C(C=C3)Cl)NC2=NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NCCC3=CC=C(C=C3)Cl)NC2=NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H21Cl2N3/c25-19-9-5-17(6-10-19)13-15-27-23-21-3-1-2-4-22(21)24(29-23)28-16-14-18-7-11-20(26)12-8-18/h1-12H,13-16H2,(H,27,28,29)

>  <InChI Key>
GRQFDMBWWXAYPS-UHFFFAOYSA-N

