
 CHEMBL112760

 70 73  0  0  0  0  0  0  0  0999 V2000
    2.1382    3.5249   -3.0667 C   0  0  0  0  0
    3.3452    2.8684   -2.4592 C   0  0  0  0  0
    3.5742    1.4778   -2.5372 C   0  0  0  0  0
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    3.1542    0.2135   -4.4203 O   0  0  0  0  0
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   -4.7300   -2.0950    1.2892 C   0  0  0  0  0
   -8.2718   -0.1072    2.2389 Br  0  0  0  0  0
    1.8620    3.0624   -4.0182 H   0  0  0  0  0
    2.3344    4.5818   -3.2778 H   0  0  0  0  0
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    6.1633    3.7469   -0.7377 H   0  0  0  0  0
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    5.7843   -0.8776   -1.3646 H   0  0  0  0  0
    1.4623    1.2876   -1.0576 H   0  0  0  0  0
    1.1941   -0.4497   -1.0268 H   0  0  0  0  0
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    0.9561   -0.5587   -4.7971 H   0  0  0  0  0
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   -0.8883   -4.4313   -1.5667 H   0  0  0  0  0
   -2.3777   -5.0690    0.1976 H   0  0  0  0  0
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   -3.7264   -1.9759    1.6584 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL112760

>  <PubChem CID>
5479845

>  <Formula>
C28H36BrN3O2

>  <Molecular Weight>
526.519000

>  <IUPAC Name>
[4-[4-[(E)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOC)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N\OC)/C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C28H36BrN3O2/c1-20-6-5-7-21(2)25(20)27(33)31-18-14-28(3,15-19-31)32-16-12-23(13-17-32)26(30-34-4)22-8-10-24(29)11-9-22/h5-11,23H,12-19H2,1-4H3/b30-26-

>  <InChI Key>
VCJCJIKWNXQAAJ-BXVZCJGGSA-N

