
 CHEMBL1682682

 79 83  0  0  0  0  0  0  0  0999 V2000
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    8.4668    4.6350    0.1292 H   0  0  0  0  0
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    3.7001    8.0971    4.2512 H   0  0  0  0  0
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    2.0700    9.8023    3.9545 H   0  0  0  0  0
    1.0806   10.2049    1.1439 H   0  0  0  0  0
    1.9416   11.3045    2.1965 H   0  0  0  0  0
    3.0249    9.1311    0.3868 H   0  0  0  0  0
    3.4453   10.8222    0.4828 H   0  0  0  0  0
    5.2872    9.9145    1.4022 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1682682

>  <PubChem CID>
53318390

>  <Formula>
C31H39Cl2FN4O2

>  <Molecular Weight>
589.577000

>  <IUPAC Name>
(1S,2R)-2-[[4-[2-(azepan-1-yl)acetyl]piperazin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)C2(CC2CN3CCN(CC3)C(=O)CN4CCCCCC4)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)[C@]2(C[C@H]2CN3CCN(CC3)C(=O)CN4CCCCCC4)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H39Cl2FN4O2/c1-35(20-23-6-9-26(34)10-7-23)30(40)31(24-8-11-27(32)28(33)18-24)19-25(31)21-37-14-16-38(17-15-37)29(39)22-36-12-4-2-3-5-13-36/h6-11,18,25H,2-5,12-17,19-22H2,1H3/t25-,31+/m0/s1

>  <InChI Key>
AKTDKZICQYOPAE-VVFBEHOQSA-N

