
 CHEMBL97246

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.5864    1.1754    0.5599 C   0  0  0  0  0
    1.5564    0.3335   -0.1256 N   0  0  0  0  0
    2.0285   -0.9072    0.5376 C   0  0  0  0  0
    2.3406   -0.7981    2.0717 C   0  0  0  0  0
    3.3316    0.2238    2.4610 N   0  0  0  0  0
    3.4691    0.3053    3.9184 C   0  0  0  0  0
    4.7592    1.0847    4.0953 C   0  0  0  0  0
    5.6010    0.7232    2.8786 C   0  0  0  0  0
    4.6795   -0.0836    1.9714 C   0  0  0  0  0
    1.0789   -2.0745    0.2437 C   0  0  0  0  0
    1.3607   -2.9333   -0.8334 C   0  0  0  0  0
    0.5415   -4.0274   -1.1144 C   0  0  0  0  0
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   -0.8850   -3.4279    0.7324 C   0  0  0  0  0
   -0.0706   -2.3265    1.0092 C   0  0  0  0  0
    1.8551    0.4880   -1.4859 C   0  0  0  0  0
    2.6990   -0.2139   -2.0507 O   0  0  0  0  0
    1.1203    1.5867   -2.2570 C   0  0  0  0  0
    0.7986    1.2209   -3.6916 C   0  0  0  0  0
   -0.4131    0.5766   -4.0013 C   0  0  0  0  0
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    0.1561    0.5783   -6.3399 C   0  0  0  0  0
    1.3665    1.2100   -6.0464 C   0  0  0  0  0
    1.6883    1.5253   -4.7270 C   0  0  0  0  0
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   -2.4116   -1.1546   -4.9991 C   0  0  0  0  0
   -3.0700   -2.2558   -4.0469 S   0  0  0  0  0
    0.6937    2.2135    0.2322 H   0  0  0  0  0
    0.7330    1.1721    1.6395 H   0  0  0  0  0
   -0.4205    0.8213    0.3225 H   0  0  0  0  0
    2.9875   -1.1720    0.0726 H   0  0  0  0  0
    2.6663   -1.7853    2.4305 H   0  0  0  0  0
    1.4147   -0.5820    2.6174 H   0  0  0  0  0
    3.5681   -0.6880    4.3748 H   0  0  0  0  0
    2.6219    0.8205    4.3824 H   0  0  0  0  0
    4.5602    2.1630    4.1009 H   0  0  0  0  0
    5.2637    0.8317    5.0332 H   0  0  0  0  0
    5.9539    1.6331    2.3811 H   0  0  0  0  0
    6.4790    0.1344    3.1656 H   0  0  0  0  0
    4.8101    0.1979    0.9220 H   0  0  0  0  0
    4.9146   -1.1507    2.0762 H   0  0  0  0  0
    2.2289   -2.7509   -1.4663 H   0  0  0  0  0
    0.7797   -4.6807   -1.9498 H   0  0  0  0  0
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   -1.7623   -3.6223    1.3441 H   0  0  0  0  0
   -0.3479   -1.6774    1.8349 H   0  0  0  0  0
    1.7436    2.4884   -2.2306 H   0  0  0  0  0
    0.1700    1.8480   -1.7838 H   0  0  0  0  0
   -1.1063    0.3537   -3.1937 H   0  0  0  0  0
   -0.0894    0.3513   -7.3752 H   0  0  0  0  0
    2.0557    1.4605   -6.8488 H   0  0  0  0  0
    2.6368    2.0125   -4.5116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL97246

>  <PubChem CID>
10022640

>  <Formula>
C22H25N3OS

>  <Molecular Weight>
379.522000

>  <IUPAC Name>
2-(3-isothiocyanatophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=CC=C3)N=C=S

>  <Isomeric SMILES>
CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=CC=C3)N=C=S

>  <InChI Std. ID>
InChI=1S/C22H25N3OS/c1-24(22(26)15-18-8-7-11-20(14-18)23-17-27)21(16-25-12-5-6-13-25)19-9-3-2-4-10-19/h2-4,7-11,14,21H,5-6,12-13,15-16H2,1H3/t21-/m1/s1

>  <InChI Key>
AQNKJLVANZELEX-OAQYLSRUSA-N

