
 CHEMBL3398278

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.3404   -0.2427   -1.4893 C   0  0  0  0  0
    2.4573    0.2230   -0.0387 C   0  0  0  0  0
    3.1080   -0.8513    0.8301 C   0  0  0  0  0
    3.1572    1.5021    0.0480 N   0  0  0  0  0
    4.6043    1.6369   -0.0540 C   0  0  0  0  0
    4.7941    3.1169   -0.0313 C   0  0  0  0  0
    3.5589    3.7563    0.0040 C   0  0  0  0  0
    2.5097    2.7295    0.0114 C   0  0  0  0  0
    1.3178    2.9604   -0.0102 O   0  0  0  0  0
    3.4346    5.1306    0.0406 C   0  0  0  0  0
    4.6135    5.8848    0.0504 C   0  0  0  0  0
    5.8854    5.2634    0.0124 C   0  0  0  0  0
    5.9654    3.8575   -0.0342 C   0  0  0  0  0
    7.0976    6.0726    0.0360 C   0  0  0  0  0
    7.4160    7.3444    0.4515 C   0  0  0  0  0
    8.8052    7.4926    0.1811 C   0  0  0  0  0
    9.2808    6.3684   -0.3777 N   0  0  0  0  0
    8.2221    5.4917   -0.4634 O   0  0  0  0  0
    9.6725    8.6412    0.4367 C   0  0  0  0  0
   11.0104    8.6369    0.0372 C   0  0  0  0  0
   11.8804    9.6588    0.2394 N   0  0  0  0  0
   11.3924   10.7405    0.8738 C   0  0  0  0  0
   10.0866   10.8588    1.3158 C   0  0  0  0  0
    9.2153    9.7907    1.0918 C   0  0  0  0  0
   12.5221   12.0069    1.1122 Cl  0  0  0  0  0
    1.8425    0.5148   -2.1039 H   0  0  0  0  0
    1.7575   -1.1676   -1.5543 H   0  0  0  0  0
    3.3252   -0.4318   -1.9298 H   0  0  0  0  0
    1.4391    0.3886    0.3350 H   0  0  0  0  0
    4.1093   -1.1109    0.4697 H   0  0  0  0  0
    2.5055   -1.7656    0.8328 H   0  0  0  0  0
    3.2044   -0.5064    1.8654 H   0  0  0  0  0
    5.0784    1.1584    0.8069 H   0  0  0  0  0
    4.9488    1.2044   -0.9973 H   0  0  0  0  0
    2.4563    5.5997    0.0670 H   0  0  0  0  0
    4.5309    6.9695    0.0784 H   0  0  0  0  0
    6.9275    3.3517   -0.0565 H   0  0  0  0  0
    6.7424    8.0572    0.9010 H   0  0  0  0  0
   11.4455    7.7823   -0.4777 H   0  0  0  0  0
    9.7497   11.7557    1.8233 H   0  0  0  0  0
    8.1901    9.8763    1.4398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398278

>  <PubChem CID>
118727347

>  <Formula>
C19H16ClN3O2

>  <Molecular Weight>
353.806000

>  <IUPAC Name>
5-[3-(6-chloropyridin-3-yl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CC2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=CN=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)N1CC2=C(C1=O)C=CC(=C2)C3=CC(=NO3)C4=CN=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H16ClN3O2/c1-11(2)23-10-14-7-12(3-5-15(14)19(23)24)17-8-16(22-25-17)13-4-6-18(20)21-9-13/h3-9,11H,10H2,1-2H3

>  <InChI Key>
BQEOAJIEUAFPMX-UHFFFAOYSA-N

