
 CHEMBL2419501

 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2342   -1.6166   -2.4375 C   0  0  0  0  0
    4.4675   -1.0339   -1.2643 C   0  0  0  0  0
    4.7270    0.3743   -1.1563 O   0  0  0  0  0
    5.8566    0.7258   -0.5043 C   0  0  0  0  0
    6.6342   -0.0318    0.0540 O   0  0  0  0  0
    6.0228    2.1977   -0.4873 C   0  0  0  0  0
    5.6065    3.0592   -1.5014 C   0  0  0  0  0
    5.8192    4.4030   -1.4332 N   0  0  0  0  0
    6.4540    4.9385   -0.3619 C   0  0  0  0  0
    6.9146    4.1328    0.6789 C   0  0  0  0  0
    6.6983    2.7520    0.6081 C   0  0  0  0  0
    7.6347    4.6796    1.7878 C   0  0  0  0  0
    8.2163    5.0996    2.7002 N   0  0  0  0  0
    6.6875    6.3341   -0.3626 N   0  0  0  0  0
    5.8425    7.2543    0.3688 C   0  0  0  0  0
    6.2069    8.3199   -0.6753 C   0  0  0  0  0
    6.5652    7.1266   -1.5606 C   0  0  0  0  0
    5.1112    9.2968   -1.1200 C   0  0  0  0  0
    4.4349    9.9722   -0.3517 O   0  0  0  0  0
    4.9920    9.4252   -2.5118 N   0  0  0  0  0
    3.7703   10.2312   -3.2966 S   0  0  0  0  0
    3.9528    9.9066   -4.6987 O   0  0  0  0  0
    2.5191    9.9105   -2.6472 O   0  0  0  0  0
    4.1473   11.9749   -3.0363 C   0  0  0  0  0
    5.4930   12.3167   -3.6253 C   0  0  0  0  0
    6.6564   12.2565   -2.8446 C   0  0  0  0  0
    7.9013   12.5493   -3.4050 C   0  0  0  0  0
    7.9959   12.9197   -4.7451 C   0  0  0  0  0
    6.8462   12.9983   -5.5272 C   0  0  0  0  0
    5.6019   12.6963   -4.9722 C   0  0  0  0  0
    4.9217    2.6060   -2.7572 C   0  0  0  0  0
    4.9645   -2.6643   -2.5963 H   0  0  0  0  0
    6.3140   -1.5575   -2.2680 H   0  0  0  0  0
    5.0252   -1.0533   -3.3530 H   0  0  0  0  0
    4.7021   -1.5532   -0.3284 H   0  0  0  0  0
    3.3922   -1.1453   -1.4378 H   0  0  0  0  0
    7.0672    2.1019    1.4017 H   0  0  0  0  0
    6.1949    7.4430    1.3859 H   0  0  0  0  0
    4.7899    6.9477    0.3826 H   0  0  0  0  0
    7.1028    8.8836   -0.3711 H   0  0  0  0  0
    5.7649    6.7930   -2.2306 H   0  0  0  0  0
    7.5059    7.2089   -2.1106 H   0  0  0  0  0
    5.6476    8.9972   -3.1589 H   0  0  0  0  0
    4.1014   12.1850   -1.9641 H   0  0  0  0  0
    3.3519   12.5486   -3.5242 H   0  0  0  0  0
    6.6032   11.9868   -1.7919 H   0  0  0  0  0
    8.7997   12.4962   -2.7950 H   0  0  0  0  0
    8.9647   13.1526   -5.1798 H   0  0  0  0  0
    6.9177   13.2926   -6.5716 H   0  0  0  0  0
    4.7172   12.7534   -5.6050 H   0  0  0  0  0
    5.4858    1.8033   -3.2416 H   0  0  0  0  0
    4.8507    3.4307   -3.4752 H   0  0  0  0  0
    3.9015    2.2751   -2.5420 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 37  1  0  0  0
 12 13  3  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2419501

>  <PubChem CID>
15983546

>  <Formula>
C21H22N4O5S

>  <Molecular Weight>
442.490000

>  <IUPAC Name>
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CC(C2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CC(C2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C21H22N4O5S/c1-3-30-21(27)18-9-16(10-22)19(23-14(18)2)25-11-17(12-25)20(26)24-31(28,29)13-15-7-5-4-6-8-15/h4-9,17H,3,11-13H2,1-2H3,(H,24,26)

>  <InChI Key>
AOOWVFPXPVQQGP-UHFFFAOYSA-N

