
 CHEMBL1760221

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.3078    5.9592   -8.0191 C   0  0  0  0  0
    5.1211    5.6297   -6.8994 O   0  0  0  0  0
    4.5478    5.7962   -5.6644 C   0  0  0  0  0
    3.6548    6.8076   -5.2775 C   0  0  0  0  0
    3.1861    6.8344   -3.9545 C   0  0  0  0  0
    3.6269    5.8979   -3.0050 C   0  0  0  0  0
    4.5326    4.9106   -3.4021 C   0  0  0  0  0
    4.9939    4.8685   -4.7166 C   0  0  0  0  0
    3.1326    5.9634   -1.5770 C   0  0  0  0  0
    4.2452    6.2043   -0.5373 C   0  0  0  0  0
    4.9876    7.4542   -0.7398 N   0  0  0  0  0
    4.2050    8.6547   -0.4430 C   0  0  0  0  0
    5.2805    9.7245   -0.4180 C   0  0  0  0  0
    6.4535    9.0305    0.2759 C   0  0  0  0  0
    6.1886    7.5313    0.0994 C   0  0  0  0  0
    7.8247    9.4966   -0.2079 C   0  0  0  0  0
    8.0318    9.3489   -1.6352 N   0  0  0  0  0
    8.9732   10.1158   -2.2926 C   0  0  0  0  0
    9.6226   10.9941   -1.7316 O   0  0  0  0  0
    9.2116    9.8259   -3.7334 C   0  0  0  0  0
   10.4012   10.2996   -4.3050 C   0  0  0  0  0
   10.6734   10.0577   -5.6494 C   0  0  0  0  0
    9.7686    9.3500   -6.4374 C   0  0  0  0  0
    8.5760    8.8872   -5.8795 C   0  0  0  0  0
    8.2925    9.1284   -4.5312 C   0  0  0  0  0
   12.1378   10.6363   -6.3431 Cl  0  0  0  0  0
    3.2617    7.7233   -6.2183 O   0  0  0  0  0
    2.9077    9.0145   -5.7371 C   0  0  0  0  0
    4.3901    7.0246   -8.2530 H   0  0  0  0  0
    3.2643    5.6559   -7.8807 H   0  0  0  0  0
    4.6976    5.4089   -8.8814 H   0  0  0  0  0
    2.4694    7.5858   -3.6381 H   0  0  0  0  0
    4.8917    4.1690   -2.6925 H   0  0  0  0  0
    5.7047    4.1003   -5.0113 H   0  0  0  0  0
    2.6318    5.0134   -1.3481 H   0  0  0  0  0
    2.3592    6.7350   -1.4774 H   0  0  0  0  0
    4.9485    5.3629   -0.5837 H   0  0  0  0  0
    3.8025    6.1786    0.4673 H   0  0  0  0  0
    3.7096    8.5895    0.5340 H   0  0  0  0  0
    3.4545    8.8686   -1.2095 H   0  0  0  0  0
    5.5290   10.0263   -1.4424 H   0  0  0  0  0
    4.9583   10.6190    0.1241 H   0  0  0  0  0
    6.3915    9.2516    1.3508 H   0  0  0  0  0
    7.0217    6.9999   -0.3724 H   0  0  0  0  0
    6.0203    7.0804    1.0860 H   0  0  0  0  0
    8.6165    8.9260    0.2915 H   0  0  0  0  0
    7.9650   10.5499    0.0621 H   0  0  0  0  0
    7.6661    8.5155   -2.0796 H   0  0  0  0  0
   11.1129   10.8551   -3.6982 H   0  0  0  0  0
    9.9826    9.1612   -7.4864 H   0  0  0  0  0
    7.8619    8.3427   -6.4946 H   0  0  0  0  0
    7.3423    8.7809   -4.1358 H   0  0  0  0  0
    2.8509    9.6850   -6.6002 H   0  0  0  0  0
    3.6672    9.4108   -5.0546 H   0  0  0  0  0
    1.9199    9.0007   -5.2661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 10 38  1  0  0  0
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 14 16  1  0  0  0
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 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1760221

>  <PubChem CID>
54583922

>  <Formula>
C22H27ClN2O3

>  <Molecular Weight>
402.919000

>  <IUPAC Name>
3-chloro-N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-3-yl]methyl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCN2CCC(C2)CNC(=O)C3=CC(=CC=C3)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCN2CCC(C2)CNC(=O)C3=CC(=CC=C3)Cl)OC

>  <InChI Std. ID>
InChI=1S/C22H27ClN2O3/c1-27-20-7-6-16(12-21(20)28-2)8-10-25-11-9-17(15-25)14-24-22(26)18-4-3-5-19(23)13-18/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,24,26)

>  <InChI Key>
APDQZZKRQKPQDG-UHFFFAOYSA-N

