
 CHEMBL70226

 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.3413    2.9409    1.5555 C   0  0  0  0  0
    0.0653    2.3661    1.4969 C   0  0  0  0  0
    0.0997    1.3598    0.4143 N   0  0  0  0  0
   -1.2087    0.6665    0.5702 C   0  0  0  0  0
   -2.1211    1.7332    1.1418 C   0  0  0  0  0
   -3.3376    1.6347    1.2466 O   0  0  0  0  0
    0.1955    1.9484   -0.9538 C   0  0  0  0  0
    1.5613    2.5564   -1.4272 C   0  0  0  0  0
    1.8948    3.8711   -0.7961 C   0  0  0  0  0
    3.0009    4.0577   -0.0019 C   0  0  0  0  0
    4.0260    3.0558    0.3388 C   0  0  0  0  0
    3.4554    1.6578    0.0177 C   0  0  0  0  0
    2.7086    1.6139   -1.2645 N   0  0  0  0  0
    2.8047    0.6048   -2.2139 C   0  0  0  0  0
    2.0543    0.5748   -3.1963 O   0  0  0  0  0
    3.8429   -0.4962   -2.0493 C   0  0  0  0  0
    3.2920   -1.7155   -1.3460 C   0  0  0  0  0
    2.2384   -2.4454   -1.9229 C   0  0  0  0  0
    1.7170   -3.5782   -1.2890 C   0  0  0  0  0
    2.2521   -3.9964   -0.0681 C   0  0  0  0  0
    3.3050   -3.2803    0.5094 C   0  0  0  0  0
    3.8235   -2.1479   -0.1256 C   0  0  0  0  0
    1.6655   -5.3853    0.7754 Cl  0  0  0  0  0
    0.4191   -4.4112   -2.0678 Cl  0  0  0  0  0
    3.0733    5.3200    0.4742 O   0  0  0  0  0
    1.9938    5.9732   -0.0402 C   0  0  0  0  0
    1.2441    5.1304   -0.8346 C   0  0  0  0  0
   -1.6104    3.2628    2.5635 H   0  0  0  0  0
   -1.4925    3.7426    0.8280 H   0  0  0  0  0
    0.2814    1.8458    2.4406 H   0  0  0  0  0
    0.8213    3.1450    1.4230 H   0  0  0  0  0
   -1.6068    0.2630   -0.3646 H   0  0  0  0  0
   -1.1113   -0.1365    1.3081 H   0  0  0  0  0
   -0.5981    2.6896   -1.1140 H   0  0  0  0  0
   -0.0160    1.1294   -1.6547 H   0  0  0  0  0
    1.4554    2.7548   -2.5032 H   0  0  0  0  0
    4.9185    3.2379   -0.2701 H   0  0  0  0  0
    4.3132    3.1144    1.3932 H   0  0  0  0  0
    4.2754    0.9406    0.0362 H   0  0  0  0  0
    2.7621    1.3440    0.8051 H   0  0  0  0  0
    4.7557   -0.1241   -1.5782 H   0  0  0  0  0
    4.1652   -0.7962   -3.0560 H   0  0  0  0  0
    1.8178   -2.1246   -2.8761 H   0  0  0  0  0
    3.7292   -3.6030    1.4575 H   0  0  0  0  0
    4.6473   -1.6131    0.3423 H   0  0  0  0  0
    1.9001    7.0122    0.2443 H   0  0  0  0  0
    0.3388    5.3954   -1.3634 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 27  1  0  0  0
  9 10  2  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70226

>  <PubChem CID>
14933785

>  <Formula>
C20H20Cl2N2O3

>  <Molecular Weight>
407.291000

>  <IUPAC Name>
1-[[5-[2-(3,4-dichlorophenyl)acetyl]-6,7-dihydro-4H-furo[3,2-c]pyridin-4-yl]methyl]pyrrolidin-3-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC1=O)CC2C3=C(CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl)OC=C3

>  <Isomeric SMILES>
C1CN(CC1=O)CC2C3=C(CCN2C(=O)CC4=CC(=C(C=C4)Cl)Cl)OC=C3

>  <InChI Std. ID>
InChI=1S/C20H20Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,18H,3-4,6-7,10-12H2

>  <InChI Key>
AJKUPPVEURAWOP-UHFFFAOYSA-N

