
 CHEMBL3353508

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.1554    4.2551   -3.8015 C   0  0  0  0  0
    1.5142    3.9639   -2.3534 C   0  0  0  0  0
    2.8791    3.2794   -2.2327 C   0  0  0  0  0
    3.2314    3.0380   -0.7648 C   0  0  0  0  0
    4.5912    2.5389   -0.5146 N   0  0  0  0  0
    4.7575    1.0782   -0.4667 C   0  0  0  0  0
    4.7824    0.4328   -1.8492 C   0  0  0  0  0
    5.0978   -1.0552   -1.7637 C   0  0  0  0  0
    5.2122   -1.6348   -3.1432 C   0  0  0  0  0
    4.2852   -1.9882   -3.8542 O   0  0  0  0  0
    6.4824   -1.6850   -3.5833 O   0  0  0  0  0
    5.3853    3.2732    0.4062 C   0  0  0  0  0
    5.7857    2.7290    1.4415 O   0  0  0  0  0
    5.7464    4.7748   -0.0117 C   0  0  0  0  0
    4.7115    5.8435    0.4466 C   0  0  0  0  0
    5.8536    6.6919    0.9807 C   0  0  0  0  0
    6.6976    5.5106    0.8528 N   0  0  0  0  0
    7.7623    5.2154    1.6777 C   0  0  0  0  0
    8.0927    6.0262    2.5463 O   0  0  0  0  0
    8.5291    3.9825    1.4922 C   0  0  0  0  0
    8.8178    3.4053    0.2726 C   0  0  0  0  0
    9.7673    1.9974    0.3973 S   0  0  0  0  0
    9.9183    2.1634    2.1007 C   0  0  0  0  0
   10.6600    1.3339    2.9674 C   0  0  0  0  0
   10.6870    1.6252    4.3325 C   0  0  0  0  0
    9.9845    2.7104    4.8312 C   0  0  0  0  0
    9.2449    3.5246    3.9684 C   0  0  0  0  0
    9.2020    3.2687    2.5706 C   0  0  0  0  0
    6.1622    4.9409   -1.4786 C   0  0  0  0  0
    0.1711    4.7305   -3.8589 H   0  0  0  0  0
    1.1232    3.3340   -4.3917 H   0  0  0  0  0
    1.8856    4.9316   -4.2569 H   0  0  0  0  0
    0.7399    3.3252   -1.9122 H   0  0  0  0  0
    1.5167    4.9054   -1.7914 H   0  0  0  0  0
    3.6401    3.8969   -2.7150 H   0  0  0  0  0
    2.8504    2.3377   -2.7858 H   0  0  0  0  0
    2.5209    2.3272   -0.3240 H   0  0  0  0  0
    3.0852    3.9664   -0.2080 H   0  0  0  0  0
    3.9650    0.6526    0.1603 H   0  0  0  0  0
    5.7094    0.8446    0.0256 H   0  0  0  0  0
    5.5268    0.9385   -2.4777 H   0  0  0  0  0
    3.8180    0.5534   -2.3497 H   0  0  0  0  0
    4.3082   -1.5967   -1.2303 H   0  0  0  0  0
    6.0302   -1.2389   -1.2180 H   0  0  0  0  0
    6.4121   -2.0535   -4.4889 H   0  0  0  0  0
    4.0277    5.5057    1.2350 H   0  0  0  0  0
    4.1181    6.3132   -0.3441 H   0  0  0  0  0
    6.1807    7.5079    0.3299 H   0  0  0  0  0
    5.7152    7.0539    2.0026 H   0  0  0  0  0
    8.5391    3.7475   -0.7093 H   0  0  0  0  0
   11.2129    0.4839    2.5784 H   0  0  0  0  0
   11.2640    0.9972    5.0067 H   0  0  0  0  0
   10.0077    2.9360    5.8944 H   0  0  0  0  0
    8.7038    4.3750    4.3793 H   0  0  0  0  0
    6.7824    5.8308   -1.6376 H   0  0  0  0  0
    5.2891    5.0526   -2.1241 H   0  0  0  0  0
    6.7236    4.0746   -1.8399 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353508

>  <PubChem CID>
118719623

>  <Formula>
C22H28N2O4S

>  <Molecular Weight>
416.536000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN(CCCC(=O)O)C(=O)C1(CCN1C(=O)C2=CSC3=CC=CC=C32)C

>  <Isomeric SMILES>
CCCCN(CCCC(=O)O)C(=O)C1(CCN1C(=O)C2=CSC3=CC=CC=C32)C

>  <InChI Std. ID>
InChI=1S/C22H28N2O4S/c1-3-4-12-23(13-7-10-19(25)26)21(28)22(2)11-14-24(22)20(27)17-15-29-18-9-6-5-8-16(17)18/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3,(H,25,26)

>  <InChI Key>
KCGIACZGGGVCAD-UHFFFAOYSA-N

