
 CHEMBL390706

 61 64  0  0  0  0  0  0  0  0999 V2000
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    2.0953    0.0537   -5.1914 H   0  0  0  0  0
    0.4416    0.9655   -3.5467 H   0  0  0  0  0
   -0.3128    0.3281   -5.0013 H   0  0  0  0  0
   -3.1831   -1.3596   -2.3739 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL390706

>  <PubChem CID>
44430715

>  <Formula>
C25H26Cl2N4O4

>  <Molecular Weight>
517.407000

>  <IUPAC Name>
3-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC3=C(C(=O)C3=O)NC)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C(=O)COC2=C(C=C(C=C2)Cl)NC3=C(C(=O)C3=O)NC)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H26Cl2N4O4/c1-15-12-30(13-16-3-5-17(26)6-4-16)9-10-31(15)21(32)14-35-20-8-7-18(27)11-19(20)29-23-22(28-2)24(33)25(23)34/h3-8,11,15,28-29H,9-10,12-14H2,1-2H3/t15-/m1/s1

>  <InChI Key>
BNARYZLHRCJGBY-OAHLLOKOSA-N

