
 CHEMBL1808881

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.1558   -0.0445   -2.1753 C   0  0  0  0  0
    4.0640   -0.3711   -1.0227 C   0  0  0  0  0
    5.3033    0.2843   -0.9293 C   0  0  0  0  0
    6.1665    0.0127    0.1318 C   0  0  0  0  0
    5.8309   -0.8737    1.0970 N   0  0  0  0  0
    4.6306   -1.4908    1.0032 C   0  0  0  0  0
    3.6986   -1.2758   -0.0122 C   0  0  0  0  0
    2.3868   -2.0284   -0.0260 C   0  0  0  0  0
    2.5763   -3.4315   -0.6323 C   0  0  0  0  0
    1.5588   -4.2844    0.1112 C   0  0  0  0  0
    1.5992   -3.7035    1.5148 C   0  0  0  0  0
    1.8126   -2.2820    1.2986 N   0  0  0  0  0
    1.3025   -1.3523    2.1970 C   0  0  0  0  0
    0.8482   -1.7348    3.2833 O   0  0  0  0  0
    1.2872    0.1430    1.7632 C   0  0  0  0  0
    0.3682    1.1003    2.5863 C   0  0  0  0  0
    1.4333    2.1910    2.3859 C   0  0  0  0  0
    2.4594    1.0565    2.2194 C   0  0  0  0  0
    7.4818    0.6701    0.2917 C   0  0  0  0  0
    8.2521    1.0826   -0.8107 C   0  0  0  0  0
    9.4868    1.7110   -0.6321 C   0  0  0  0  0
    9.9904    1.9396    0.6459 C   0  0  0  0  0
    9.2540    1.5298    1.7538 C   0  0  0  0  0
    8.0173    0.9014    1.5753 C   0  0  0  0  0
   10.3975    2.2070   -2.0062 Cl  0  0  0  0  0
    3.6843    0.5140   -2.9551 H   0  0  0  0  0
    2.3161    0.5669   -1.8301 H   0  0  0  0  0
    2.7765   -0.9591   -2.6416 H   0  0  0  0  0
    5.5784    1.0184   -1.6805 H   0  0  0  0  0
    4.4312   -2.1895    1.8138 H   0  0  0  0  0
    1.6206   -1.4823   -0.5867 H   0  0  0  0  0
    3.5828   -3.8260   -0.4434 H   0  0  0  0  0
    2.4182   -3.4386   -1.7153 H   0  0  0  0  0
    0.5643   -4.1409   -0.3284 H   0  0  0  0  0
    1.7958   -5.3515    0.0875 H   0  0  0  0  0
    0.6807   -3.9032    2.0744 H   0  0  0  0  0
    2.4556   -4.0873    2.0801 H   0  0  0  0  0
    1.0696    0.2606    0.6926 H   0  0  0  0  0
    0.2302    0.8157    3.6363 H   0  0  0  0  0
   -0.6109    1.3118    2.1472 H   0  0  0  0  0
    1.2851    2.7882    1.4796 H   0  0  0  0  0
    1.5981    2.8607    3.2325 H   0  0  0  0  0
    3.2336    1.2578    1.4766 H   0  0  0  0  0
    2.9367    0.7428    3.1551 H   0  0  0  0  0
    7.9045    0.9003   -1.8234 H   0  0  0  0  0
   10.9510    2.4270    0.7847 H   0  0  0  0  0
    9.6378    1.6949    2.7577 H   0  0  0  0  0
    7.4579    0.5871    2.4567 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1808881

>  <PubChem CID>
56670440

>  <Formula>
C21H23ClN2O

>  <Molecular Weight>
354.878000

>  <IUPAC Name>
[2-[6-(3-chlorophenyl)-4-methylpyridin-3-yl]pyrrolidin-1-yl]-cyclobutylmethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=NC=C1C2CCCN2C(=O)C3CCC3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1=CC(=NC=C1C2CCCN2C(=O)C3CCC3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H23ClN2O/c1-14-11-19(16-7-3-8-17(22)12-16)23-13-18(14)20-9-4-10-24(20)21(25)15-5-2-6-15/h3,7-8,11-13,15,20H,2,4-6,9-10H2,1H3

>  <InChI Key>
AHQUYLCMIRTGRZ-UHFFFAOYSA-N

