
 CHEMBL3353533

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.1439    0.9320    0.5348 C   0  0  0  0  0
    2.0192    1.2736   -0.9531 C   0  0  0  0  0
    0.6513    0.8801   -1.5759 C   0  0  0  0  0
    0.2511    2.3514   -1.6275 C   0  0  0  0  0
    1.5463    2.6677   -1.0638 N   0  0  0  0  0
    2.0862    3.9150   -0.8619 C   0  0  0  0  0
    1.4245    4.9230   -1.1146 O   0  0  0  0  0
    3.4916    3.9699   -0.2727 C   0  0  0  0  0
    3.9965    5.3690   -0.0351 C   0  0  0  0  0
    4.7498    6.0757   -0.9530 C   0  0  0  0  0
    5.2085    7.6141   -0.3910 S   0  0  0  0  0
    4.4038    7.3851    1.1118 C   0  0  0  0  0
    4.3400    8.3014    2.1809 C   0  0  0  0  0
    3.6375    7.9491    3.3341 C   0  0  0  0  0
    3.0086    6.7165    3.4265 C   0  0  0  0  0
    3.0748    5.8108    2.3623 C   0  0  0  0  0
    3.7836    6.1339    1.1765 C   0  0  0  0  0
    3.2872    0.9509   -1.8665 C   0  0  0  0  0
    3.8288    1.8396   -2.5442 O   0  0  0  0  0
    3.8196   -0.3567   -1.9321 N   0  0  0  0  0
    5.1547   -0.4747   -2.5418 C   0  0  0  0  0
    6.2844   -0.1910   -1.5536 C   0  0  0  0  0
    7.6366   -0.3353   -2.2453 C   0  0  0  0  0
    8.7765   -0.0671   -1.2994 C   0  0  0  0  0
    9.4946    0.9166   -1.3549 O   0  0  0  0  0
    8.9436   -1.0384   -0.3734 O   0  0  0  0  0
    3.2789   -1.4825   -1.1627 C   0  0  0  0  0
    3.5276   -2.8690   -1.7199 C   0  0  0  0  0
    3.3585   -3.1355   -3.0911 C   0  0  0  0  0
    3.6755   -4.4184   -3.5316 C   0  0  0  0  0
    4.0680   -5.4568   -2.6969 C   0  0  0  0  0
    4.1483   -5.2110   -1.3166 C   0  0  0  0  0
    3.8839   -3.9140   -0.8469 C   0  0  0  0  0
    4.2969   -6.5695   -3.5481 C   0  0  0  0  0
    4.0527   -6.1342   -4.8307 C   0  0  0  0  0
    3.6648   -4.8322   -4.8282 O   0  0  0  0  0
    1.3814    1.4458    1.1340 H   0  0  0  0  0
    3.1251    1.2130    0.9282 H   0  0  0  0  0
    2.0018   -0.1342    0.7264 H   0  0  0  0  0
    0.0065    0.2579   -0.9459 H   0  0  0  0  0
    0.7146    0.4103   -2.5644 H   0  0  0  0  0
    0.1015    2.7601   -2.6301 H   0  0  0  0  0
   -0.5791    2.6307   -0.9729 H   0  0  0  0  0
    4.1931    3.4695   -0.9417 H   0  0  0  0  0
    3.4978    3.4249    0.6756 H   0  0  0  0  0
    5.0568    5.7530   -1.9393 H   0  0  0  0  0
    4.8283    9.2687    2.1069 H   0  0  0  0  0
    3.5801    8.6505    4.1631 H   0  0  0  0  0
    2.4577    6.4526    4.3249 H   0  0  0  0  0
    2.5676    4.8546    2.4503 H   0  0  0  0  0
    5.2272    0.2246   -3.3832 H   0  0  0  0  0
    5.2895   -1.4648   -2.9810 H   0  0  0  0  0
    6.2162   -0.8802   -0.7036 H   0  0  0  0  0
    6.1837    0.8193   -1.1380 H   0  0  0  0  0
    7.7146    0.3758   -3.0770 H   0  0  0  0  0
    7.7659   -1.3352   -2.6754 H   0  0  0  0  0
    8.3259   -1.7871   -0.4666 H   0  0  0  0  0
    2.1964   -1.3690   -1.0641 H   0  0  0  0  0
    3.7235   -1.4052   -0.1634 H   0  0  0  0  0
    3.0586   -2.3690   -3.7977 H   0  0  0  0  0
    4.4258   -6.0025   -0.6261 H   0  0  0  0  0
    3.9643   -3.7303    0.2241 H   0  0  0  0  0
    4.6146   -7.5628   -3.2644 H   0  0  0  0  0
    4.1050   -6.6024   -5.8040 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
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 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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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 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 36  1  0  0  0
 30 31  2  0  0  0
 31 34  1  0  0  0
 31 32  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
M  END

>  <Chemical Name>
CHEMBL3353533

>  <PubChem CID>
70559086

>  <Formula>
C28H28N2O5S

>  <Molecular Weight>
504.601000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CO5

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CO5

>  <InChI Std. ID>
InChI=1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33)

>  <InChI Key>
CZNJVTZAGLWFIH-UHFFFAOYSA-N

