
 CHEMBL222634

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.6341   -1.2666   -1.9185 C   0  0  0  0  0
    1.5152   -0.2526   -1.1965 N   0  0  0  0  0
    1.3642    1.1407   -1.8266 C   0  0  0  0  0
    2.6602    1.3702   -2.5890 C   0  0  0  0  0
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    4.5038    2.9657   -0.7252 C   0  0  0  0  0
    5.3170    3.3315    0.5660 C   0  0  0  0  0
    5.0521    2.1458    1.3760 N   0  0  0  0  0
    4.4289    1.1366    0.7066 C   0  0  0  0  0
    4.2072    0.0379    1.1851 O   0  0  0  0  0
    4.7310    4.5888    1.2342 C   0  0  0  0  0
    4.8284    5.8478    0.6102 C   0  0  0  0  0
    4.2872    6.9948    1.2000 C   0  0  0  0  0
    3.6300    6.9104    2.4226 C   0  0  0  0  0
    3.5124    5.6797    3.0574 C   0  0  0  0  0
    4.0553    4.5329    2.4707 C   0  0  0  0  0
    6.8343    3.4496    0.3038 C   0  0  0  0  0
    7.3438    4.0218   -0.8802 C   0  0  0  0  0
    8.7190    4.1024   -1.1204 C   0  0  0  0  0
    9.6213    3.6249   -0.1779 C   0  0  0  0  0
    9.1503    3.0886    1.0145 C   0  0  0  0  0
    7.7757    3.0152    1.2586 C   0  0  0  0  0
    1.1359   -0.1953    0.3175 C   0  0  0  0  0
    1.1715   -1.5428    1.0578 C   0  0  0  0  0
    0.3833   -2.4236    0.7209 O   0  0  0  0  0
    2.1235   -1.6287    2.0514 N   0  0  0  0  0
    2.3358   -2.7117    2.9346 C   0  0  0  0  0
    1.6646   -3.9338    2.8530 C   0  0  0  0  0
    1.9362   -4.9562    3.7683 C   0  0  0  0  0
    2.8682   -4.7608    4.7833 C   0  0  0  0  0
    3.5375   -3.5444    4.8797 C   0  0  0  0  0
    3.2798   -2.5287    3.9546 C   0  0  0  0  0
    0.7843   -1.1421   -2.9957 H   0  0  0  0  0
   -0.4088   -1.0664   -1.6583 H   0  0  0  0  0
    0.9385   -2.2748   -1.6285 H   0  0  0  0  0
    0.4771    1.1628   -2.4670 H   0  0  0  0  0
    1.2463    1.8737   -1.0208 H   0  0  0  0  0
    2.8293    2.4304   -2.7951 H   0  0  0  0  0
    2.6209    0.8505   -3.5550 H   0  0  0  0  0
    4.6481    0.5459   -2.2206 H   0  0  0  0  0
    3.3657   -1.1855   -0.5243 H   0  0  0  0  0
    3.0713   -1.2611   -2.2620 H   0  0  0  0  0
    3.6106    3.5882   -0.8523 H   0  0  0  0  0
    5.0838    2.9973   -1.6504 H   0  0  0  0  0
    5.4550    1.9847    2.2872 H   0  0  0  0  0
    5.3385    5.9664   -0.3422 H   0  0  0  0  0
    4.3876    7.9598    0.7081 H   0  0  0  0  0
    3.2170    7.8042    2.8843 H   0  0  0  0  0
    3.0031    5.6121    4.0162 H   0  0  0  0  0
    3.9343    3.5967    3.0092 H   0  0  0  0  0
    6.6869    4.4331   -1.6426 H   0  0  0  0  0
    9.0872    4.5458   -2.0429 H   0  0  0  0  0
   10.6907    3.6848   -0.3645 H   0  0  0  0  0
    9.8547    2.7306    1.7621 H   0  0  0  0  0
    7.4645    2.6085    2.2168 H   0  0  0  0  0
    0.1076    0.1833    0.3631 H   0  0  0  0  0
    1.7768    0.5465    0.7964 H   0  0  0  0  0
    2.7966   -0.8654    2.1416 H   0  0  0  0  0
    0.9308   -4.1402    2.0815 H   0  0  0  0  0
    1.4152   -5.9077    3.6860 H   0  0  0  0  0
    3.0706   -5.5555    5.4974 H   0  0  0  0  0
    4.2596   -3.3866    5.6775 H   0  0  0  0  0
    3.8163   -1.5891    4.0579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 13  1  0  0  0
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 11 12  2  0  0  0
 13 14  2  0  0  0
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 14 48  1  0  0  0
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 25 26  1  0  0  0
 25 58  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL222634

>  <PubChem CID>
16125591

>  <Formula>
C28H31N4O2+

>  <Molecular Weight>
455.582000

>  <IUPAC Name>
2-[1-methyl-3-(2-oxo-4,4-diphenylimidazolidin-1-yl)pyrrolidin-1-ium-1-yl]-N-phenylacetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+]1(CCC(C1)N2CC(NC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)NC5=CC=CC=C5

>  <Isomeric SMILES>
C[N+]1(CCC(C1)N2CC(NC2=O)(C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)NC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30N4O2/c1-32(20-26(33)29-24-15-9-4-10-16-24)18-17-25(19-32)31-21-28(30-27(31)34,22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-16,25H,17-21H2,1H3,(H-,29,30,33,34)/p+1

>  <InChI Key>
AFEXNFIIGBMTBH-UHFFFAOYSA-O

