
 CHEMBL96477

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9944   -1.2284    1.7446 C   0  0  0  0  0
    3.8893   -1.2769    0.2239 C   0  0  0  0  0
    3.3061   -2.6107   -0.2333 C   0  0  0  0  0
    2.9859   -0.2168   -0.2279 N   0  0  0  0  0
    3.4891    0.9229   -0.5163 C   0  0  0  0  0
    2.6572    2.0508   -0.9882 C   0  0  0  0  0
    1.2875    2.0945   -1.1733 C   0  0  0  0  0
    0.7410    3.2985   -1.6178 C   0  0  0  0  0
    1.5641    4.4153   -1.8602 C   0  0  0  0  0
    2.9524    4.3534   -1.6684 C   0  0  0  0  0
    3.4953    3.1577   -1.2353 C   0  0  0  0  0
    4.8844    2.7236   -0.9260 C   0  0  0  0  0
    6.0153    3.3215   -1.0122 N   0  0  0  0  0
    6.1420    4.6818   -1.5137 C   0  0  0  0  0
    7.6371    5.0157   -1.6008 C   0  0  0  0  0
    7.9136    6.4011   -2.1353 C   0  0  0  0  0
    8.5224    7.3670   -1.3214 C   0  0  0  0  0
    8.8096    8.6388   -1.8236 C   0  0  0  0  0
    8.4873    8.9517   -3.1419 C   0  0  0  0  0
    7.8818    8.0037   -3.9630 C   0  0  0  0  0
    7.5994    6.7307   -3.4621 C   0  0  0  0  0
    8.8462   10.5161   -3.7624 Cl  0  0  0  0  0
    4.7613    1.4252   -0.4978 N   0  0  0  0  0
    4.4172   -0.2744    2.0772 H   0  0  0  0  0
    4.6385   -2.0315    2.1174 H   0  0  0  0  0
    3.0102   -1.3334    2.2148 H   0  0  0  0  0
    4.8883   -1.1810   -0.2175 H   0  0  0  0  0
    2.3002   -2.7674    0.1717 H   0  0  0  0  0
    3.9387   -3.4447    0.0880 H   0  0  0  0  0
    3.2303   -2.6433   -1.3257 H   0  0  0  0  0
    0.6693    1.2250   -0.9757 H   0  0  0  0  0
   -0.3330    3.3772   -1.7751 H   0  0  0  0  0
    1.1106    5.3451   -2.2006 H   0  0  0  0  0
    3.5534    5.2330   -1.8560 H   0  0  0  0  0
    5.6509    5.3902   -0.8370 H   0  0  0  0  0
    5.6934    4.7639   -2.5095 H   0  0  0  0  0
    8.1488    4.2865   -2.2426 H   0  0  0  0  0
    8.0886    4.9010   -0.6065 H   0  0  0  0  0
    8.7872    7.1327   -0.2923 H   0  0  0  0  0
    9.2891    9.3750   -1.1842 H   0  0  0  0  0
    7.6354    8.2448   -4.9934 H   0  0  0  0  0
    7.1432    5.9930   -4.1190 H   0  0  0  0  0
    5.5763    0.8964   -0.2344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
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 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96477

>  <PubChem CID>
136110888

>  <Formula>
C19H20ClN3

>  <Molecular Weight>
325.840000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)N=C1C2=CC=CC=C2C(=NCCC3=CC=C(C=C3)Cl)N1

>  <Isomeric SMILES>
CC(C)N=C1C2=CC=CC=C2C(=NCCC3=CC=C(C=C3)Cl)N1

>  <InChI Std. ID>
InChI=1S/C19H20ClN3/c1-13(2)22-19-17-6-4-3-5-16(17)18(23-19)21-12-11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22,23)

>  <InChI Key>
GNARPECAOHHEJG-UHFFFAOYSA-N

