
 CHEMBL3353507

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.9333    2.1050   -0.8939 C   0  0  0  0  0
    1.5860    1.8113    0.4555 C   0  0  0  0  0
    1.8892    3.1845    1.1398 C   0  0  0  0  0
    0.8865    2.8470    2.2374 C   0  0  0  0  0
    0.6010    1.6140    1.5424 N   0  0  0  0  0
   -0.4053    0.6787    1.6340 C   0  0  0  0  0
   -0.6484   -0.0605    0.6832 O   0  0  0  0  0
   -1.1746    0.5543    2.8816 C   0  0  0  0  0
   -0.7572    0.9759    4.1293 C   0  0  0  0  0
   -1.8495    0.6095    5.3822 S   0  0  0  0  0
   -2.9043   -0.2197    4.3146 C   0  0  0  0  0
   -4.0875   -0.9016    4.6679 C   0  0  0  0  0
   -4.8306   -1.5394    3.6740 C   0  0  0  0  0
   -4.4175   -1.4877    2.3524 C   0  0  0  0  0
   -3.2463   -0.8054    2.0077 C   0  0  0  0  0
   -2.4486   -0.1602    2.9926 C   0  0  0  0  0
    2.8208    0.7943    0.5166 C   0  0  0  0  0
    3.7239    0.9698    1.3586 O   0  0  0  0  0
    2.9392   -0.3109   -0.3465 N   0  0  0  0  0
    1.9043   -0.8039   -1.2352 C   0  0  0  0  0
    4.1332   -1.1533   -0.2381 C   0  0  0  0  0
    3.9638   -2.2321    0.8386 C   0  0  0  0  0
    5.1357   -3.2098    0.8741 C   0  0  0  0  0
    5.2639   -4.0638   -0.3570 C   0  0  0  0  0
    6.3111   -4.4796   -0.8265 O   0  0  0  0  0
    4.0906   -4.4321   -0.8991 O   0  0  0  0  0
    0.2150    2.9309   -0.8251 H   0  0  0  0  0
    0.3696    1.2638   -1.2957 H   0  0  0  0  0
    1.6913    2.3935   -1.6300 H   0  0  0  0  0
    1.6381    4.0832    0.5645 H   0  0  0  0  0
    2.9125    3.3214    1.5089 H   0  0  0  0  0
    1.3534    2.7310    3.2161 H   0  0  0  0  0
    0.0289    3.5241    2.2940 H   0  0  0  0  0
    0.1640    1.4639    4.4052 H   0  0  0  0  0
   -4.4106   -0.9442    5.7035 H   0  0  0  0  0
   -5.7346   -2.0802    3.9397 H   0  0  0  0  0
   -4.9974   -1.9863    1.5794 H   0  0  0  0  0
   -2.9419   -0.7916    0.9633 H   0  0  0  0  0
    1.9400   -0.2342   -2.1667 H   0  0  0  0  0
    0.9295   -0.7217   -0.7730 H   0  0  0  0  0
    2.0668   -1.8621   -1.4646 H   0  0  0  0  0
    5.0013   -0.5284    0.0030 H   0  0  0  0  0
    4.3297   -1.5923   -1.2218 H   0  0  0  0  0
    3.0216   -2.7736    0.6861 H   0  0  0  0  0
    3.8786   -1.7503    1.8216 H   0  0  0  0  0
    5.0268   -3.8839    1.7297 H   0  0  0  0  0
    6.0710   -2.6534    0.9998 H   0  0  0  0  0
    4.3427   -5.0291   -1.6343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  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 34  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 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353507

>  <PubChem CID>
118719622

>  <Formula>
C19H22N2O4S

>  <Molecular Weight>
374.455000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H22N2O4S/c1-19(18(25)20(2)10-5-8-16(22)23)9-11-21(19)17(24)14-12-26-15-7-4-3-6-13(14)15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,22,23)

>  <InChI Key>
CBQBMHIAYXMOHE-UHFFFAOYSA-N

