
 CHEMBL97420

 56 59  0  0  0  0  0  0  0  0999 V2000
   11.6654   -4.1559   -7.9666 C   0  0  0  0  0
   10.9429   -3.2222   -7.0418 C   0  0  0  0  0
   11.4960   -1.9863   -6.6947 C   0  0  0  0  0
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    9.5606   -1.4761   -5.3152 C   0  0  0  0  0
    9.0113   -2.7175   -5.6548 C   0  0  0  0  0
    9.6972   -3.5822   -6.5126 C   0  0  0  0  0
    8.8410   -0.5350   -4.3769 C   0  0  0  0  0
    9.1272   -0.8217   -2.8985 C   0  0  0  0  0
   10.5450   -0.5928   -2.6107 N   0  0  0  0  0
   11.2530   -1.5752   -2.2042 C   0  0  0  0  0
   12.7060   -1.4269   -1.9661 C   0  0  0  0  0
   13.5268   -0.3306   -2.1360 C   0  0  0  0  0
   14.8886   -0.5021   -1.8565 C   0  0  0  0  0
   15.3915   -1.7542   -1.4167 C   0  0  0  0  0
   14.5411   -2.8546   -1.2528 C   0  0  0  0  0
   13.2046   -2.6649   -1.5377 C   0  0  0  0  0
   12.0761   -3.6171   -1.4901 C   0  0  0  0  0
   12.2308   -4.8304   -1.1155 N   0  0  0  0  0
   11.0236   -5.6624   -1.1027 C   0  0  0  0  0
   11.4005   -7.0642   -0.6201 C   0  0  0  0  0
   10.2109   -7.9917   -0.5945 C   0  0  0  0  0
    9.3872   -8.0623    0.5357 C   0  0  0  0  0
    8.2844   -8.9199    0.5562 C   0  0  0  0  0
    7.9898   -9.7254   -0.5496 C   0  0  0  0  0
    8.7977   -9.6360   -1.6885 C   0  0  0  0  0
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    6.7947  -10.6316   -0.5281 C   0  0  0  0  0
   10.9869   -2.8911   -1.9073 N   0  0  0  0  0
   17.0690   -1.9926   -1.0681 Cl  0  0  0  0  0
   15.9196    0.8689   -2.0792 Cl  0  0  0  0  0
   12.6062   -3.7218   -8.3208 H   0  0  0  0  0
   11.0470   -4.3722   -8.8436 H   0  0  0  0  0
   11.9000   -5.0919   -7.4501 H   0  0  0  0  0
   12.4633   -1.6832   -7.0884 H   0  0  0  0  0
   11.2610   -0.1676   -5.5741 H   0  0  0  0  0
    8.0427   -3.0175   -5.2622 H   0  0  0  0  0
    9.2510   -4.5399   -6.7719 H   0  0  0  0  0
    7.7611   -0.6077   -4.5574 H   0  0  0  0  0
    9.1166    0.4999   -4.6167 H   0  0  0  0  0
    8.7826   -1.8283   -2.6402 H   0  0  0  0  0
    8.5416   -0.1280   -2.2841 H   0  0  0  0  0
   13.1229    0.6157   -2.4807 H   0  0  0  0  0
   14.9061   -3.8224   -0.9243 H   0  0  0  0  0
   10.5907   -5.7195   -2.1096 H   0  0  0  0  0
   10.2716   -5.2296   -0.4303 H   0  0  0  0  0
   11.8456   -7.0112    0.3819 H   0  0  0  0  0
   12.1821   -7.4857   -1.2652 H   0  0  0  0  0
    9.6026   -7.4533    1.4107 H   0  0  0  0  0
    7.6594   -8.9603    1.4455 H   0  0  0  0  0
    8.5781  -10.2397   -2.5663 H   0  0  0  0  0
   10.5201   -8.7336   -2.6027 H   0  0  0  0  0
    6.9014  -11.4428   -1.2558 H   0  0  0  0  0
    5.8898  -10.0645   -0.7658 H   0  0  0  0  0
    6.6786  -11.0935    0.4580 H   0  0  0  0  0
   10.0774   -3.3064   -2.0224 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
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  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL97420

>  <PubChem CID>
136110894

>  <Formula>
C26H25Cl2N3

>  <Molecular Weight>
450.407000

>  <IUPAC Name>
5,6-dichloro-1-N,3-N-bis[2-(4-methylphenyl)ethyl]isoindole-1,3-diimine

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCN=C2C3=CC(=C(C=C3C(=NCCC4=CC=C(C=C4)C)N2)Cl)Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCN=C2C3=CC(=C(C=C3C(=NCCC4=CC=C(C=C4)C)N2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C26H25Cl2N3/c1-17-3-7-19(8-4-17)11-13-29-25-21-15-23(27)24(28)16-22(21)26(31-25)30-14-12-20-9-5-18(2)6-10-20/h3-10,15-16H,11-14H2,1-2H3,(H,29,30,31)

>  <InChI Key>
IKTHKTPNPVWAMS-UHFFFAOYSA-N

