
 CHEMBL3353519

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.3908    0.7199    0.0359 C   0  0  0  0  0
    1.8800    0.3740    0.0722 C   0  0  0  0  0
    2.7607    1.5350    0.6300 C   0  0  0  0  0
    3.2652    0.5759    1.7186 C   0  0  0  0  0
    2.1125   -0.2453    1.4086 N   0  0  0  0  0
    1.7004   -1.4904    1.8233 C   0  0  0  0  0
    1.0237   -2.2084    1.0876 O   0  0  0  0  0
    2.0207   -1.8872    3.2007 C   0  0  0  0  0
    2.1428   -0.9995    4.2544 C   0  0  0  0  0
    2.4953   -1.7502    5.7392 S   0  0  0  0  0
    2.3933   -3.3186    5.0471 C   0  0  0  0  0
    2.5419   -4.5445    5.7271 C   0  0  0  0  0
    2.4018   -5.7361    5.0160 C   0  0  0  0  0
    2.1265   -5.7137    3.6578 C   0  0  0  0  0
    1.9926   -4.4943    2.9863 C   0  0  0  0  0
    2.1238   -3.2588    3.6754 C   0  0  0  0  0
    2.5854   -0.4157   -1.1339 C   0  0  0  0  0
    3.6882   -0.9712   -0.9267 O   0  0  0  0  0
    2.0382   -0.5219   -2.4272 N   0  0  0  0  0
    2.8960   -1.0834   -3.4860 C   0  0  0  0  0
    2.7704   -2.6007   -3.6405 C   0  0  0  0  0
    3.7406   -3.1466   -4.6867 C   0  0  0  0  0
    3.4835   -2.5533   -6.0436 C   0  0  0  0  0
    2.5151   -2.7649   -6.7529 O   0  0  0  0  0
    4.4244   -1.6595   -6.4058 O   0  0  0  0  0
    0.9494    0.2316   -2.9063 C   0  0  0  0  0
   -0.0351   -0.4191   -3.6485 C   0  0  0  0  0
   -1.0940    0.3135   -4.1738 C   0  0  0  0  0
   -1.1310    1.6857   -3.9660 C   0  0  0  0  0
   -0.1005    2.2575   -3.2380 C   0  0  0  0  0
    0.9380    1.5662   -2.7091 N   0  0  0  0  0
   -0.0129    0.8755    1.0465 H   0  0  0  0  0
   -0.2031   -0.0793   -0.4171 H   0  0  0  0  0
    0.2035    1.6639   -0.4750 H   0  0  0  0  0
    2.2037    2.3964    1.0186 H   0  0  0  0  0
    3.5421    1.9065   -0.0394 H   0  0  0  0  0
    4.2160    0.0764    1.5098 H   0  0  0  0  0
    3.2884    1.0213    2.7131 H   0  0  0  0  0
    2.0257    0.0737    4.2377 H   0  0  0  0  0
    2.7513   -4.5627    6.7929 H   0  0  0  0  0
    2.5053   -6.6870    5.5337 H   0  0  0  0  0
    2.0111   -6.6445    3.1091 H   0  0  0  0  0
    1.7716   -4.4990    1.9199 H   0  0  0  0  0
    3.9403   -0.8250   -3.2676 H   0  0  0  0  0
    2.6669   -0.5821   -4.4348 H   0  0  0  0  0
    1.7471   -2.8658   -3.9232 H   0  0  0  0  0
    2.9670   -3.0918   -2.6800 H   0  0  0  0  0
    3.6384   -4.2330   -4.7751 H   0  0  0  0  0
    4.7790   -2.9536   -4.3905 H   0  0  0  0  0
    4.1279   -1.3272   -7.2806 H   0  0  0  0  0
   -0.0090   -1.4939   -3.7964 H   0  0  0  0  0
   -1.8785   -0.1826   -4.7356 H   0  0  0  0  0
   -1.9442    2.2880   -4.3511 H   0  0  0  0  0
   -0.0864    3.3282   -3.0464 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  5  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
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 30 31  2  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353519

>  <PubChem CID>
70557652

>  <Formula>
C23H23N3O4S

>  <Molecular Weight>
437.514000

>  <IUPAC Name>
4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-pyridin-2-ylamino]butanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC=CC=N4

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C23H23N3O4S/c1-23(22(30)25(13-6-10-20(27)28)19-9-4-5-12-24-19)11-14-26(23)21(29)17-15-31-18-8-3-2-7-16(17)18/h2-5,7-9,12,15H,6,10-11,13-14H2,1H3,(H,27,28)

>  <InChI Key>
IGHPMGNQKGIERL-UHFFFAOYSA-N

