
 CHEMBL117797

 82 87  0  0  0  0  0  0  0  0999 V2000
   15.9076    3.2697    6.5606 C   0  0  0  0  0
   15.1217    2.0898    6.4341 O   0  0  0  0  0
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   14.1075   -0.1619    1.0388 S   0  0  0  0  0
   15.3828   -0.3572    0.3697 O   0  0  0  0  0
   13.1925   -1.2742    1.2132 O   0  0  0  0  0
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    9.4416    5.3787  -10.3222 O   0  0  0  0  0
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    9.8606    4.8521  -12.8959 N   0  0  0  0  0
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   12.6670   -0.3224    3.5591 H   0  0  0  0  0
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    9.2023    4.4421   -4.8066 H   0  0  0  0  0
    9.7912    6.7210   -5.1589 H   0  0  0  0  0
   11.0082    6.7419   -3.8933 H   0  0  0  0  0
   13.2326    4.3295   -5.6268 H   0  0  0  0  0
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   11.3542    2.9468   -5.1222 H   0  0  0  0  0
   12.5308    2.8705   -3.8414 H   0  0  0  0  0
   12.7064    7.3899   -5.6866 H   0  0  0  0  0
   14.0703    5.7335   -6.9653 H   0  0  0  0  0
   13.6450    7.1059   -7.9489 H   0  0  0  0  0
   13.2932    5.1357   -9.2628 H   0  0  0  0  0
   12.3327    4.3684   -7.9718 H   0  0  0  0  0
    9.9003    7.3217   -8.9152 H   0  0  0  0  0
    9.7395    6.0231   -7.7363 H   0  0  0  0  0
   11.7436    8.3298   -7.7582 H   0  0  0  0  0
   10.4744    8.0718   -6.5976 H   0  0  0  0  0
   12.4786    3.0574   -9.4987 H   0  0  0  0  0
   13.5382    1.5176  -11.0399 H   0  0  0  0  0
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   11.1314    3.0115  -14.2466 H   0  0  0  0  0
    9.2762    5.2601  -12.1524 H   0  0  0  0  0
    9.2823    4.4149  -13.6064 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117797

>  <PubChem CID>
44343735

>  <Formula>
C33H39N3O6S

>  <Molecular Weight>
605.750000

>  <IUPAC Name>
(2-aminophenyl)-[4-[4-[2-[4-(4-methoxyphenyl)sulfonylphenyl]-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C3(OCCO3)C4CCN(CC4)C5CCN(CC5)C(=O)C6=CC=CC=C6N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C3(OCCO3)C4CCN(CC4)C5CCN(CC5)C(=O)C6=CC=CC=C6N

>  <InChI Std. ID>
InChI=1S/C33H39N3O6S/c1-40-27-8-12-29(13-9-27)43(38,39)28-10-6-24(7-11-28)33(41-22-23-42-33)25-14-18-35(19-15-25)26-16-20-36(21-17-26)32(37)30-4-2-3-5-31(30)34/h2-13,25-26H,14-23,34H2,1H3

>  <InChI Key>
CRBMSEWZNVIOAU-UHFFFAOYSA-N

