
 CHEMBL339767

 72 76  0  0  0  0  0  0  0  0999 V2000
   -1.4137    2.8701    0.3615 C   0  0  0  0  0
   -0.9012    1.4537    0.5623 C   0  0  0  0  0
   -0.2719    1.2553    1.8555 N   0  0  0  0  0
    1.1848    1.2359    2.0636 C   0  0  0  0  0
    1.2779    0.7000    3.4704 C   0  0  0  0  0
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   -0.9858    0.9357    2.9991 C   0  0  0  0  0
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    1.4797    7.2568    5.5306 C   0  0  0  0  0
    1.7404    6.0632    4.6135 C   0  0  0  0  0
    3.4063    8.9157    5.1466 C   0  0  0  0  0
    4.3906    8.1154    4.5317 C   0  0  0  0  0
    5.7570    8.3198    4.7428 C   0  0  0  0  0
    6.1837    9.3308    5.5881 C   0  0  0  0  0
    5.2415   10.1462    6.2052 C   0  0  0  0  0
    3.8627    9.9676    5.9792 C   0  0  0  0  0
    2.7240   11.1334    6.7910 S   0  0  0  0  0
    3.2286   11.2622    8.1990 O   0  0  0  0  0
    3.2498   12.6275    5.9056 C   0  0  0  0  0
    3.3581    2.5743    1.7549 C   0  0  0  0  0
    3.9745    2.3222    0.5162 C   0  0  0  0  0
    5.3703    2.2875    0.3956 C   0  0  0  0  0
    6.1721    2.4937    1.5206 C   0  0  0  0  0
    5.5740    2.7364    2.7577 C   0  0  0  0  0
    4.1814    2.7807    2.8724 C   0  0  0  0  0
    7.8973    2.4659    1.4525 Cl  0  0  0  0  0
    6.0329    1.9951   -1.1729 Cl  0  0  0  0  0
   -1.9569    2.9439   -0.5856 H   0  0  0  0  0
   -0.5943    3.5930    0.3311 H   0  0  0  0  0
   -2.0895    3.1669    1.1697 H   0  0  0  0  0
   -0.1894    1.1806   -0.2234 H   0  0  0  0  0
   -1.7513    0.7647    0.4957 H   0  0  0  0  0
    1.5969    0.4906    1.3716 H   0  0  0  0  0
    3.3789    0.2874    3.7827 H   0  0  0  0  0
    3.0304   -0.4959    6.1061 H   0  0  0  0  0
    0.7554   -0.5941    7.0857 H   0  0  0  0  0
   -1.2317    0.0653    5.7101 H   0  0  0  0  0
    1.5120    2.9571    0.8245 H   0  0  0  0  0
    1.6247    3.5196    3.8111 H   0  0  0  0  0
    0.1921    3.7011    2.8178 H   0  0  0  0  0
    1.2924    5.3150    1.3513 H   0  0  0  0  0
    2.7983    5.1981    2.2550 H   0  0  0  0  0
    1.0844    7.6625    1.7071 H   0  0  0  0  0
    2.7066    7.5058    2.3339 H   0  0  0  0  0
    1.8197    9.6391    3.0362 H   0  0  0  0  0
    0.3130    8.9021    3.5569 H   0  0  0  0  0
    1.3508    9.3510    5.5196 H   0  0  0  0  0
    1.9517    7.0822    6.5056 H   0  0  0  0  0
    0.3975    7.3011    5.7192 H   0  0  0  0  0
    2.8045    5.8070    4.6252 H   0  0  0  0  0
    1.2206    5.2123    5.0698 H   0  0  0  0  0
    4.1244    7.2937    3.8775 H   0  0  0  0  0
    6.4840    7.6739    4.2559 H   0  0  0  0  0
    7.2437    9.4828    5.7718 H   0  0  0  0  0
    5.5867   10.9283    6.8791 H   0  0  0  0  0
    3.2676   12.4416    4.8293 H   0  0  0  0  0
    4.2400   12.9367    6.2503 H   0  0  0  0  0
    2.5349   13.4246    6.1221 H   0  0  0  0  0
    3.3644    2.1663   -0.3725 H   0  0  0  0  0
    6.1871    2.8966    3.6421 H   0  0  0  0  0
    3.7572    2.9768    3.8556 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  5  6  2  0  0  0
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 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339767

>  <PubChem CID>
44351946

>  <Formula>
C31H34Cl2N2O2S

>  <Molecular Weight>
569.585000

>  <IUPAC Name>
(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]propyl]-2-ethyl-3H-isoindol-1-one

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C(C2=CC=CC=C2C1=O)C(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CCN1[C@@H](C2=CC=CC=C2C1=O)[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3/t24-,30+,38-/m0/s1

>  <InChI Key>
JYCLPXSCZKCIMO-YEFUCVGBSA-N

