
 CHEMBL3353538

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.2922    1.4007    0.7460 C   0  0  0  0  0
    1.8040    1.0739   -0.6680 C   0  0  0  0  0
    0.6200    0.0626   -0.7481 C   0  0  0  0  0
   -0.2083    1.1196   -1.4777 C   0  0  0  0  0
    0.7920    2.0766   -1.0699 N   0  0  0  0  0
    0.8815    3.4422   -1.1888 C   0  0  0  0  0
    1.8528    4.0705   -0.7739 O   0  0  0  0  0
   -0.3499    4.0911   -1.8105 C   0  0  0  0  0
   -0.2192    5.5418   -2.1476 C   0  0  0  0  0
    0.8714    6.1884   -2.6988 C   0  0  0  0  0
    0.6104    7.5030   -2.9108 O   0  0  0  0  0
   -0.6658    7.7254   -2.4991 C   0  0  0  0  0
   -1.3285    8.9506   -2.5530 C   0  0  0  0  0
   -2.6479    8.9695   -2.0901 C   0  0  0  0  0
   -3.2559    7.8112   -1.6014 C   0  0  0  0  0
   -2.5614    6.5924   -1.5601 C   0  0  0  0  0
   -1.2303    6.5495   -2.0190 C   0  0  0  0  0
    2.9871    0.8851   -1.7252 C   0  0  0  0  0
    3.2512    1.7572   -2.5684 O   0  0  0  0  0
    3.7371   -0.3139   -1.7247 N   0  0  0  0  0
    4.8962   -0.3880   -2.6340 C   0  0  0  0  0
    6.2225   -0.0003   -1.9770 C   0  0  0  0  0
    7.3703    0.0189   -2.9854 C   0  0  0  0  0
    7.6271   -1.3287   -3.6055 C   0  0  0  0  0
    6.9743   -1.8523   -4.4916 O   0  0  0  0  0
    8.6785   -1.9650   -3.0558 O   0  0  0  0  0
    3.5723   -1.3918   -0.7405 C   0  0  0  0  0
    3.3741   -2.7966   -1.2862 C   0  0  0  0  0
    3.0873   -3.0628   -2.6362 C   0  0  0  0  0
    3.0721   -4.3974   -3.0621 C   0  0  0  0  0
    3.2107   -5.4711   -2.1856 C   0  0  0  0  0
    3.3792   -5.2029   -0.8166 C   0  0  0  0  0
    3.4781   -3.8719   -0.3875 C   0  0  0  0  0
    3.1446   -6.6590   -2.9643 C   0  0  0  0  0
    3.0127   -6.2883   -4.2840 C   0  0  0  0  0
    2.9601   -4.9205   -4.3308 N   0  0  0  0  0
    1.4603    1.6602    1.4116 H   0  0  0  0  0
    2.9895    2.2455    0.7373 H   0  0  0  0  0
    2.8159    0.5562    1.2015 H   0  0  0  0  0
    0.2086   -0.2376    0.2232 H   0  0  0  0  0
    0.7864   -0.8394   -1.3438 H   0  0  0  0  0
   -0.2700    0.9993   -2.5614 H   0  0  0  0  0
   -1.1990    1.2988   -1.0529 H   0  0  0  0  0
   -1.1752    3.9529   -1.1015 H   0  0  0  0  0
   -0.6042    3.5543   -2.7319 H   0  0  0  0  0
    1.8643    5.8614   -2.9803 H   0  0  0  0  0
   -0.8392    9.8371   -2.9378 H   0  0  0  0  0
   -3.2069    9.9026   -2.1125 H   0  0  0  0  0
   -4.2839    7.8532   -1.2476 H   0  0  0  0  0
   -3.0498    5.7018   -1.1770 H   0  0  0  0  0
    4.7193    0.2546   -3.5033 H   0  0  0  0  0
    4.9727   -1.4028   -3.0219 H   0  0  0  0  0
    6.4571   -0.7047   -1.1698 H   0  0  0  0  0
    6.1309    0.9909   -1.5184 H   0  0  0  0  0
    8.2899    0.3667   -2.4929 H   0  0  0  0  0
    7.1737    0.7312   -3.7970 H   0  0  0  0  0
    8.7255   -2.8148   -3.5437 H   0  0  0  0  0
    2.7313   -1.1930   -0.0797 H   0  0  0  0  0
    4.4728   -1.3788   -0.1139 H   0  0  0  0  0
    2.9502   -2.2629   -3.3574 H   0  0  0  0  0
    3.4705   -6.0175   -0.1033 H   0  0  0  0  0
    3.6538   -3.6838    0.6707 H   0  0  0  0  0
    3.2177   -7.6747   -2.5998 H   0  0  0  0  0
    2.9596   -6.8769   -5.1905 H   0  0  0  0  0
    2.8929   -4.3669   -5.1739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  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 44  1  0  0  0
  8 45  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
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 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
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 16 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 36  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353538

>  <PubChem CID>
70566934

>  <Formula>
C28H29N3O5

>  <Molecular Weight>
487.556000

>  <IUPAC Name>
4-[[1-[2-(1-benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=COC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=COC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <InChI Std. ID>
InChI=1S/C28H29N3O5/c1-28(11-14-31(28)25(32)16-21-18-36-24-6-3-2-5-22(21)24)27(35)30(13-4-7-26(33)34)17-19-8-9-20-10-12-29-23(20)15-19/h2-3,5-6,8-10,12,15,18,29H,4,7,11,13-14,16-17H2,1H3,(H,33,34)

>  <InChI Key>
ISUZQRHOLMJNAG-UHFFFAOYSA-N

