
 CHEMBL3787140

 45 48  0  0  0  0  0  0  0  0999 V2000
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    2.3526    0.0058   -0.1811 C   0  0  0  0  0
    2.8886    1.2845   -0.0992 C   0  0  0  0  0
    4.2394    1.2354   -0.3366 O   0  0  0  0  0
    4.5648   -0.0657   -0.5387 C   0  0  0  0  0
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    1.1123    2.6669    0.5741 O   0  0  0  0  0
    3.0995    3.6406   -0.1208 N   0  0  0  0  0
    2.7971    5.0141   -0.0677 C   0  0  0  0  0
    1.6014    5.5353    0.4109 C   0  0  0  0  0
    1.3416    6.9229    0.3953 C   0  0  0  0  0
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    3.4986    7.2852   -0.5646 C   0  0  0  0  0
    3.7544    5.9047   -0.5368 C   0  0  0  0  0
    2.0818    9.2644   -0.2494 N   0  0  0  0  0
    0.8325    9.9359    0.0915 C   0  0  0  0  0
    1.0644   11.3584   -0.2829 C   0  0  0  0  0
    2.3442   11.5053   -0.7896 C   0  0  0  0  0
    3.0007   10.1939   -0.7713 C   0  0  0  0  0
    4.1453   10.0609   -1.1704 O   0  0  0  0  0
    2.8334   12.7233   -1.2247 C   0  0  0  0  0
    1.9814   13.8247   -1.1352 C   0  0  0  0  0
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   -2.0239   14.0020    0.0993 H   0  0  0  0  0
   -1.1347   13.7913    1.6578 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3787140

>  <PubChem CID>
127030654

>  <Formula>
C21H17ClN2O4

>  <Molecular Weight>
396.827000

>  <IUPAC Name>
N-[3-chloro-4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]-3-methylfuran-2-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(OC=C1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C=CC=C4OC)Cl

>  <Isomeric SMILES>
CC1=C(OC=C1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C=CC=C4OC)Cl

>  <InChI Std. ID>
InChI=1S/C21H17ClN2O4/c1-12-8-9-28-19(12)20(25)23-13-6-7-17(16(22)10-13)24-11-15-14(21(24)26)4-3-5-18(15)27-2/h3-10H,11H2,1-2H3,(H,23,25)

>  <InChI Key>
AXPKFWPLTXHKSI-UHFFFAOYSA-N

