
 CHEMBL3787654

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.0954    1.1133    3.2709 C   0  0  0  0  0
    4.6721    0.8095    1.8798 C   0  0  0  0  0
    4.0342    1.6692    0.9964 C   0  0  0  0  0
    3.8549    1.0462   -0.2111 O   0  0  0  0  0
    4.3272   -0.2187   -0.0803 C   0  0  0  0  0
    4.8408   -0.4155    1.1781 C   0  0  0  0  0
    3.5557    3.0299    1.1668 C   0  0  0  0  0
    3.4126    3.5359    2.2758 O   0  0  0  0  0
    3.3490    3.6945   -0.0312 N   0  0  0  0  0
    2.9455    5.0421   -0.1785 C   0  0  0  0  0
    3.2758    5.7421   -1.3536 C   0  0  0  0  0
    2.9564    7.1135   -1.4938 C   0  0  0  0  0
    2.2705    7.7880   -0.4599 C   0  0  0  0  0
    1.9086    7.0560    0.6803 C   0  0  0  0  0
    2.2351    5.7052    0.8192 C   0  0  0  0  0
    1.9443    9.1728   -0.4856 N   0  0  0  0  0
    1.2729    9.8190   -1.5979 C   0  0  0  0  0
    1.0673   11.2124   -1.0991 C   0  0  0  0  0
    1.5161   11.3302    0.2182 C   0  0  0  0  0
    2.0151   10.0116    0.6346 C   0  0  0  0  0
    2.4327    9.7532    1.7476 O   0  0  0  0  0
    1.4825   12.5388    0.8902 C   0  0  0  0  0
    0.9795   13.6510    0.2070 C   0  0  0  0  0
    0.5146   13.5338   -1.1149 C   0  0  0  0  0
    0.5553   12.3057   -1.7784 C   0  0  0  0  0
    2.0528   12.7451    2.4970 Cl  0  0  0  0  0
    3.5885    7.9808   -2.8630 Cl  0  0  0  0  0
    4.1585    4.8925   -2.5975 Cl  0  0  0  0  0
    5.5375    2.1137    3.3366 H   0  0  0  0  0
    5.8500    0.3991    3.6152 H   0  0  0  0  0
    4.2401    1.0662    3.9515 H   0  0  0  0  0
    4.2252   -0.8499   -0.9525 H   0  0  0  0  0
    5.2850   -1.3281    1.5491 H   0  0  0  0  0
    3.7231    3.2282   -0.8544 H   0  0  0  0  0
    1.3525    7.5251    1.4933 H   0  0  0  0  0
    1.9091    5.1961    1.7229 H   0  0  0  0  0
    1.8820    9.8460   -2.4981 H   0  0  0  0  0
    0.3131    9.3239   -1.7799 H   0  0  0  0  0
    0.9519   14.6235    0.6948 H   0  0  0  0  0
    0.1350   14.4147   -1.6291 H   0  0  0  0  0
    0.2090   12.2217   -2.8049 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3787654

>  <PubChem CID>
127032839

>  <Formula>
C20H13Cl3N2O3

>  <Molecular Weight>
435.685000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl)Cl

>  <Isomeric SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H13Cl3N2O3/c1-10-7-8-28-18(10)19(26)24-13-5-6-14(17(23)16(13)22)25-9-11-3-2-4-12(21)15(11)20(25)27/h2-8H,9H2,1H3,(H,24,26)

>  <InChI Key>
BANQANUDHCJRHX-UHFFFAOYSA-N

