
 CHEMBL319332

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.5814    3.5417    4.4642 C   0  0  0  0  0
    6.6301    2.8036    3.1598 C   0  0  0  0  0
    5.8295    3.2090    2.0872 C   0  0  0  0  0
    5.8556    2.5074    0.8785 C   0  0  0  0  0
    6.6751    1.3800    0.7189 C   0  0  0  0  0
    7.4473    0.9595    1.8093 C   0  0  0  0  0
    7.4272    1.6644    3.0160 C   0  0  0  0  0
    6.6614    0.6452   -0.6030 C   0  0  0  0  0
    7.5870   -0.4699   -0.7108 N   0  0  0  0  0
    8.8179   -0.3669   -1.0475 C   0  0  0  0  0
    9.6945    0.7879   -1.3836 C   0  0  0  0  0
    9.4565    2.1522   -1.4040 C   0  0  0  0  0
   10.5027    3.0000   -1.7828 C   0  0  0  0  0
   11.7628    2.4859   -2.1268 C   0  0  0  0  0
   12.0126    1.1105   -2.0861 C   0  0  0  0  0
   10.9782    0.2714   -1.7057 C   0  0  0  0  0
   10.9229   -1.2042   -1.5381 C   0  0  0  0  0
   11.7967   -2.1302   -1.6684 N   0  0  0  0  0
   13.1779   -1.8816   -2.0448 C   0  0  0  0  0
   13.9919   -3.1594   -2.0842 C   0  0  0  0  0
   15.3632   -3.1341   -1.7964 C   0  0  0  0  0
   16.1257   -4.3047   -1.8561 C   0  0  0  0  0
   15.5349   -5.5222   -2.2136 C   0  0  0  0  0
   14.1714   -5.5487   -2.5195 C   0  0  0  0  0
   13.4110   -4.3782   -2.4622 C   0  0  0  0  0
   16.3605   -6.7725   -2.2671 C   0  0  0  0  0
    9.6339   -1.4563   -1.1651 N   0  0  0  0  0
    6.4966    4.6202    4.2943 H   0  0  0  0  0
    7.4948    3.3756    5.0452 H   0  0  0  0  0
    5.7242    3.2045    5.0548 H   0  0  0  0  0
    5.1755    4.0721    2.1873 H   0  0  0  0  0
    5.2197    2.8408    0.0612 H   0  0  0  0  0
    8.0676    0.0693    1.7349 H   0  0  0  0  0
    8.0366    1.3100    3.8441 H   0  0  0  0  0
    6.7855    1.3432   -1.4371 H   0  0  0  0  0
    5.6533    0.2292   -0.7258 H   0  0  0  0  0
    8.5047    2.5841   -1.1276 H   0  0  0  0  0
   10.3387    4.0765   -1.8078 H   0  0  0  0  0
   12.5574    3.1696   -2.4212 H   0  0  0  0  0
   12.9954    0.7446   -2.3493 H   0  0  0  0  0
   13.6384   -1.2050   -1.3155 H   0  0  0  0  0
   13.2297   -1.4332   -3.0435 H   0  0  0  0  0
   15.8484   -2.2023   -1.5163 H   0  0  0  0  0
   17.1863   -4.2618   -1.6193 H   0  0  0  0  0
   13.6854   -6.4792   -2.8026 H   0  0  0  0  0
   12.3510   -4.4224   -2.7040 H   0  0  0  0  0
   15.7555   -7.6420   -2.5452 H   0  0  0  0  0
   16.8044   -6.9740   -1.2869 H   0  0  0  0  0
   17.1577   -6.6667   -3.0097 H   0  0  0  0  0
    9.3075   -2.3904   -0.9746 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 27  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 27  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319332

>  <PubChem CID>
135418443

>  <Formula>
C24H23N3

>  <Molecular Weight>
353.469000

>  <IUPAC Name>
1-N,3-N-bis[(4-methylphenyl)methyl]isoindole-1,3-diimine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN=C2C3=CC=CC=C3C(=NCC4=CC=C(C=C4)C)N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN=C2C3=CC=CC=C3C(=NCC4=CC=C(C=C4)C)N2

>  <InChI Std. ID>
InChI=1S/C24H23N3/c1-17-7-11-19(12-8-17)15-25-23-21-5-3-4-6-22(21)24(27-23)26-16-20-13-9-18(2)10-14-20/h3-14H,15-16H2,1-2H3,(H,25,26,27)

>  <InChI Key>
IHWLOJZRACXYEA-UHFFFAOYSA-N

