
 CHEMBL3634415

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.2125   -0.1843    0.6911 C   0  0  0  0  0
    1.6497    0.1019    0.9315 C   0  0  0  0  0
    2.2678    1.3463    0.9268 C   0  0  0  0  0
    3.6113    1.1952    1.1644 O   0  0  0  0  0
    3.8410   -0.1294    1.3424 C   0  0  0  0  0
    2.6759   -0.8438    1.2065 C   0  0  0  0  0
    1.7338    2.6826    0.7157 C   0  0  0  0  0
    0.5272    2.9002    0.6666 O   0  0  0  0  0
    2.7235    3.6383    0.5565 N   0  0  0  0  0
    2.5675    5.0124    0.2989 C   0  0  0  0  0
    1.3375    5.6562    0.2271 C   0  0  0  0  0
    1.2618    7.0352   -0.0273 C   0  0  0  0  0
    2.4064    7.8215   -0.2199 C   0  0  0  0  0
    3.6384    7.1526   -0.1550 C   0  0  0  0  0
    3.7188    5.7726    0.1029 C   0  0  0  0  0
    2.3195    9.2305   -0.4548 N   0  0  0  0  0
    3.3976   10.0762   -0.6178 C   0  0  0  0  0
    4.6008    9.8768   -0.6257 O   0  0  0  0  0
    2.8691   11.4245   -0.7976 C   0  0  0  0  0
    1.4934   11.3579   -0.7460 C   0  0  0  0  0
    1.1398    9.9514   -0.5338 C   0  0  0  0  0
   -0.0248    9.6036   -0.4584 O   0  0  0  0  0
    0.7006   12.4926   -0.8760 C   0  0  0  0  0
    1.3702   13.7138   -1.0624 C   0  0  0  0  0
    2.7770   13.7747   -1.1144 C   0  0  0  0  0
    3.5445   12.6173   -0.9811 C   0  0  0  0  0
   -0.7944   12.4327   -0.8172 C   0  0  0  0  0
   -0.1801    0.4280   -0.1272 H   0  0  0  0  0
   -0.3735    0.0214    1.5928 H   0  0  0  0  0
    0.0632   -1.2332    0.4169 H   0  0  0  0  0
    4.8659   -0.4047    1.5528 H   0  0  0  0  0
    2.5743   -1.9167    1.2919 H   0  0  0  0  0
    3.6709    3.2783    0.6099 H   0  0  0  0  0
    0.4012    5.1266    0.3716 H   0  0  0  0  0
    0.2603    7.4545   -0.0586 H   0  0  0  0  0
    4.5817    7.6714   -0.2995 H   0  0  0  0  0
    4.7037    5.3128    0.1429 H   0  0  0  0  0
    0.8025   14.6377   -1.1681 H   0  0  0  0  0
    3.2674   14.7361   -1.2580 H   0  0  0  0  0
    4.6291   12.6481   -1.0157 H   0  0  0  0  0
   -1.2391   13.4256   -0.9406 H   0  0  0  0  0
   -1.1226   12.0426    0.1518 H   0  0  0  0  0
   -1.1826   11.7960   -1.6189 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  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634415

>  <PubChem CID>
122196092

>  <Formula>
C21H16N2O4

>  <Molecular Weight>
360.369000

>  <IUPAC Name>
3-methyl-N-[4-(4-methyl-1,3-dioxoisoindol-2-yl)phenyl]furan-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(OC=C1)C(=O)NC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)C

>  <Isomeric SMILES>
CC1=C(OC=C1)C(=O)NC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C21H16N2O4/c1-12-4-3-5-16-17(12)21(26)23(20(16)25)15-8-6-14(7-9-15)22-19(24)18-13(2)10-11-27-18/h3-11H,1-2H3,(H,22,24)

>  <InChI Key>
AOHAYPVSFSBLRJ-UHFFFAOYSA-N

