
 CHEMBL3353506

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.1382    0.5423   -0.4926 C   0  0  0  0  0
    2.4672    0.1588    0.1602 C   0  0  0  0  0
    2.9864    1.1252    1.2646 C   0  0  0  0  0
    2.9277   -0.0236    2.2756 C   0  0  0  0  0
    2.1573   -0.7481    1.2968 N   0  0  0  0  0
    1.6108   -2.0098    1.2761 C   0  0  0  0  0
    1.0302   -2.4474    0.2867 O   0  0  0  0  0
    1.7629   -2.7708    2.5798 C   0  0  0  0  0
    1.1674   -4.0983    2.6164 N   0  0  0  0  0
    1.2758   -5.0619    1.6504 C   0  0  0  0  0
    0.7239   -6.1941    2.0236 N   0  0  0  0  0
    0.2558   -5.9666    3.2914 C   0  0  0  0  0
   -0.4048   -6.8432    4.1655 C   0  0  0  0  0
   -0.7643   -6.3860    5.4384 C   0  0  0  0  0
   -0.4728   -5.0797    5.8333 C   0  0  0  0  0
    0.1801   -4.1875    4.9731 C   0  0  0  0  0
    0.5283   -4.6623    3.7010 C   0  0  0  0  0
    3.5862   -0.4333   -0.8171 C   0  0  0  0  0
    3.9536   -1.6164   -0.7154 O   0  0  0  0  0
    4.2363    0.4008   -1.7486 N   0  0  0  0  0
    5.4152   -0.1369   -2.4423 C   0  0  0  0  0
    5.1448   -0.6722   -3.8311 C   0  0  0  0  0
    4.2502   -1.7366   -4.0395 C   0  0  0  0  0
    4.1106   -2.3173   -5.3016 C   0  0  0  0  0
    4.8635   -1.8441   -6.3702 C   0  0  0  0  0
    5.7466   -0.7807   -6.1916 C   0  0  0  0  0
    5.8841   -0.1991   -4.9274 C   0  0  0  0  0
    4.7255   -2.5881   -7.9157 Cl  0  0  0  0  0
    3.9924    1.8378   -1.9233 C   0  0  0  0  0
    4.9504    2.7116   -1.1204 C   0  0  0  0  0
    5.9613    2.3622   -0.5348 O   0  0  0  0  0
    4.5681    4.0052   -1.1025 O   0  0  0  0  0
    0.3601    0.7226    0.2625 H   0  0  0  0  0
    0.7797   -0.2504   -1.1570 H   0  0  0  0  0
    1.2009    1.4580   -1.0811 H   0  0  0  0  0
    2.3217    1.9655    1.4926 H   0  0  0  0  0
    4.0000    1.5150    1.1326 H   0  0  0  0  0
    3.8856   -0.4963    2.5072 H   0  0  0  0  0
    2.3794    0.2022    3.1931 H   0  0  0  0  0
    1.2976   -2.1751    3.3708 H   0  0  0  0  0
    2.8270   -2.9049    2.8039 H   0  0  0  0  0
    1.7609   -4.8899    0.6969 H   0  0  0  0  0
   -0.6203   -7.8583    3.8512 H   0  0  0  0  0
   -1.2722   -7.0595    6.1243 H   0  0  0  0  0
   -0.7583   -4.7484    6.8299 H   0  0  0  0  0
    0.4000   -3.1759    5.2939 H   0  0  0  0  0
    5.8748   -0.9362   -1.8488 H   0  0  0  0  0
    6.1697    0.6563   -2.4955 H   0  0  0  0  0
    3.6815   -2.1470   -3.2060 H   0  0  0  0  0
    3.4304   -3.1555   -5.4333 H   0  0  0  0  0
    6.3440   -0.4186   -7.0220 H   0  0  0  0  0
    6.6041    0.6088   -4.8014 H   0  0  0  0  0
    2.9859    2.0909   -1.6083 H   0  0  0  0  0
    4.0979    2.0831   -2.9864 H   0  0  0  0  0
    5.2581    4.4576   -0.5700 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
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 25 28  1  0  0  0
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 27 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353506

>  <PubChem CID>
118719621

>  <Formula>
C23H23ClN4O4

>  <Molecular Weight>
454.911000

>  <IUPAC Name>
2-[[1-[2-(benzimidazol-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CN2C=NC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <Isomeric SMILES>
CC1(CCN1C(=O)CN2C=NC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23ClN4O4/c1-23(22(32)26(14-21(30)31)12-16-6-8-17(24)9-7-16)10-11-28(23)20(29)13-27-15-25-18-4-2-3-5-19(18)27/h2-9,15H,10-14H2,1H3,(H,30,31)

>  <InChI Key>
DAKNKXBCXSIKLC-UHFFFAOYSA-N

