
 CHEMBL489402

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.0959    0.5703   -2.9546 C   0  0  0  0  0
    4.7044   -0.5308   -2.0954 C   0  0  0  0  0
    3.6615   -1.1465   -1.1227 C   0  0  0  0  0
    3.7215   -0.8030    0.0679 O   0  0  0  0  0
    2.6643   -2.0298   -1.5637 N   0  0  0  0  0
    1.9687   -2.8181   -0.5216 C   0  0  0  0  0
    1.0448   -2.0337    0.4335 C   0  0  0  0  0
   -0.0736   -1.2784   -0.2740 C   0  0  0  0  0
   -1.1458   -1.1936    0.7918 C   0  0  0  0  0
   -1.0588   -2.5573    1.4431 C   0  0  0  0  0
    0.3622   -2.9156    1.4149 N   0  0  0  0  0
    2.7467   -2.6961   -2.8219 C   0  0  0  0  0
    3.5558   -3.8399   -2.9323 C   0  0  0  0  0
    3.6125   -4.5553   -4.1299 C   0  0  0  0  0
    2.8522   -4.1463   -5.2249 C   0  0  0  0  0
    2.0165   -3.0331   -5.1160 C   0  0  0  0  0
    1.9489   -2.3188   -3.9140 C   0  0  0  0  0
    0.8240   -1.0109   -3.8200 Cl  0  0  0  0  0
    5.3444   -1.5244   -2.8924 O   0  0  0  0  0
    6.5291   -1.2375   -3.5020 C   0  0  0  0  0
    6.8317   -2.0595   -4.5880 C   0  0  0  0  0
    8.0055   -1.8675   -5.3108 C   0  0  0  0  0
    8.8992   -0.8632   -4.9423 C   0  0  0  0  0
    8.6141   -0.0564   -3.8417 C   0  0  0  0  0
    7.4347   -0.2458   -3.1166 C   0  0  0  0  0
    8.3547   -2.8695   -6.6624 Cl  0  0  0  0  0
    4.8604    1.0618   -3.5677 H   0  0  0  0  0
    3.6116    1.3350   -2.3360 H   0  0  0  0  0
    3.3603    0.1783   -3.6580 H   0  0  0  0  0
    5.4406   -0.0808   -1.4191 H   0  0  0  0  0
    2.7405   -3.3295    0.0686 H   0  0  0  0  0
    1.3698   -3.5971   -1.0131 H   0  0  0  0  0
    1.6255   -1.3188    1.0248 H   0  0  0  0  0
   -0.4541   -1.8441   -1.1329 H   0  0  0  0  0
    0.2414   -0.2885   -0.6171 H   0  0  0  0  0
   -0.9028   -0.4057    1.5149 H   0  0  0  0  0
   -2.1352   -0.9898    0.3738 H   0  0  0  0  0
   -1.4478   -2.5542    2.4653 H   0  0  0  0  0
   -1.6305   -3.2891    0.8604 H   0  0  0  0  0
    0.4666   -3.8997    1.1744 H   0  0  0  0  0
    4.1595   -4.1694   -2.0920 H   0  0  0  0  0
    4.2519   -5.4321   -4.2106 H   0  0  0  0  0
    2.8992   -4.7006   -6.1593 H   0  0  0  0  0
    1.4121   -2.7341   -5.9670 H   0  0  0  0  0
    6.1343   -2.8421   -4.8789 H   0  0  0  0  0
    9.8156   -0.7073   -5.5048 H   0  0  0  0  0
    9.3153    0.7218   -3.5439 H   0  0  0  0  0
    7.2615    0.3932   -2.2585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
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 16 44  1  0  0  0
 17 18  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL489402

>  <PubChem CID>
44579881

>  <Formula>
C20H22Cl2N2O2

>  <Molecular Weight>
393.308000

>  <IUPAC Name>
2-(3-chlorophenoxy)-N-(2-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]propanamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(=O)N(CC1CCCN1)C2=CC=CC=C2Cl)OC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
CC(C(=O)N(C[C@H]1CCCN1)C2=CC=CC=C2Cl)OC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H22Cl2N2O2/c1-14(26-17-8-4-6-15(21)12-17)20(25)24(13-16-7-5-11-23-16)19-10-3-2-9-18(19)22/h2-4,6,8-10,12,14,16,23H,5,7,11,13H2,1H3/t14?,16-/m1/s1

>  <InChI Key>
BETBBRQIGQOQCK-BZSJEYESSA-N

