
 CHEMBL310106

 88 91  0  0  0  0  0  0  0  0999 V2000
    0.4158    2.9183   -1.7154 C   0  0  0  0  0
    1.8856    2.5526   -1.8433 C   0  0  0  0  0
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    2.4974    6.0442    4.7933 O   0  0  0  0  0
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    0.2662    3.6792   -0.9430 H   0  0  0  0  0
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    4.5617    0.8213   -3.2075 H   0  0  0  0  0
    7.3304   -1.2829   -1.2303 H   0  0  0  0  0
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    7.3725   -3.2970    0.1055 H   0  0  0  0  0
    9.0910   -3.9026   -2.3453 H   0  0  0  0  0
    9.8675   -2.4132    0.2053 H   0  0  0  0  0
    9.5617   -1.6764   -1.3527 H   0  0  0  0  0
   12.7152   -3.2490   -2.8450 H   0  0  0  0  0
   11.1528   -2.6044   -3.3837 H   0  0  0  0  0
   11.2992   -4.2585   -2.7592 H   0  0  0  0  0
   13.6072    0.7682    0.2240 H   0  0  0  0  0
   13.2396    3.1032   -0.5167 H   0  0  0  0  0
   11.6135    3.5927   -2.3263 H   0  0  0  0  0
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   10.7693   -0.5740   -2.7504 H   0  0  0  0  0
    9.0211   -6.2334   -2.4132 H   0  0  0  0  0
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   10.2310   -6.5002    2.3903 H   0  0  0  0  0
    9.7461   -4.3135    1.3919 H   0  0  0  0  0
    5.0783    5.5422    0.5238 H   0  0  0  0  0
    6.3838    4.3933    0.3220 H   0  0  0  0  0
    6.9490    2.8049    2.1986 H   0  0  0  0  0
    6.8943    2.3803    4.6281 H   0  0  0  0  0
    5.3086    3.5885    6.0743 H   0  0  0  0  0
    3.7884    5.7068    2.6361 H   0  0  0  0  0
    4.6854    5.4804    7.0061 H   0  0  0  0  0
    3.1596    6.2852    7.1372 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL310106

>  <PubChem CID>
486605

>  <Formula>
C34H43ClN4O5S

>  <Molecular Weight>
655.251000

>  <IUPAC Name>
(3-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-propylcarbamate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)C(=O)OCC4=CC=CC(=C4)C(=O)N

>  <Isomeric SMILES>
CCCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC(=CC=C3)Cl)C(=O)OCC4=CC=CC(=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H43ClN4O5S/c1-3-18-39(34(41)44-25-26-9-7-11-28(22-26)33(36)40)31-16-20-38(21-17-31)19-15-29(27-10-8-12-30(35)23-27)24-37(2)45(42,43)32-13-5-4-6-14-32/h4-14,22-23,29,31H,3,15-21,24-25H2,1-2H3,(H2,36,40)/t29-/m1/s1

>  <InChI Key>
AETDPCXHZHTWQD-GDLZYMKVSA-N

