
 CHEMBL3353532

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.7166    0.3883    0.8924 C   0  0  0  0  0
    1.7366    1.0972   -0.4598 C   0  0  0  0  0
    0.3805    0.9782   -1.2166 C   0  0  0  0  0
    0.0173    2.4007   -0.7854 C   0  0  0  0  0
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    2.0467    3.5027    0.3881 C   0  0  0  0  0
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    1.3765    4.8641    0.4561 C   0  0  0  0  0
    0.9391    5.2046    1.8551 C   0  0  0  0  0
   -0.2945    4.8676    2.3777 C   0  0  0  0  0
   -0.5160    5.4188    3.9721 S   0  0  0  0  0
    1.0443    6.1401    4.0180 C   0  0  0  0  0
    1.6125    6.8520    5.0944 C   0  0  0  0  0
    2.9014    7.3704    4.9608 C   0  0  0  0  0
    3.6156    7.1802    3.7878 C   0  0  0  0  0
    3.0483    6.4719    2.7233 C   0  0  0  0  0
    1.7354    5.9414    2.8183 C   0  0  0  0  0
    3.0071    1.0231   -1.4268 C   0  0  0  0  0
    3.1661    1.9575   -2.2445 O   0  0  0  0  0
    3.9255   -0.0543   -1.4903 N   0  0  0  0  0
    5.0978    0.1561   -2.3594 C   0  0  0  0  0
    6.2497    0.8229   -1.6035 C   0  0  0  0  0
    7.4540    1.0612   -2.5098 C   0  0  0  0  0
    8.6532    1.5851   -1.7661 C   0  0  0  0  0
    9.8171    1.3495   -2.0480 O   0  0  0  0  0
    8.3544    2.4314   -0.7663 O   0  0  0  0  0
    3.9940   -1.2072   -0.5910 C   0  0  0  0  0
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    2.8092   -3.2178   -1.5634 C   0  0  0  0  0
    2.8725   -4.4985   -2.1306 C   0  0  0  0  0
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    5.2806   -4.4423   -2.1910 C   0  0  0  0  0
    5.2375   -3.1769   -1.5912 C   0  0  0  0  0
    3.7601   -6.3917   -3.0075 C   0  0  0  0  0
    2.3907   -6.5255   -2.9912 C   0  0  0  0  0
    1.8642   -5.3761   -2.4635 N   0  0  0  0  0
    0.9626    0.8161    1.5665 H   0  0  0  0  0
    2.6802    0.4723    1.4049 H   0  0  0  0  0
    1.4329   -0.6634    0.7885 H   0  0  0  0  0
   -0.3011    0.2010   -0.8559 H   0  0  0  0  0
    0.4726    0.8659   -2.3037 H   0  0  0  0  0
   -0.1608    3.0999   -1.6057 H   0  0  0  0  0
   -0.7849    2.4663   -0.0453 H   0  0  0  0  0
    0.5171    4.9137   -0.2204 H   0  0  0  0  0
    2.0904    5.6050    0.0784 H   0  0  0  0  0
   -1.0911    4.3216    1.8920 H   0  0  0  0  0
    1.0560    6.9966    6.0161 H   0  0  0  0  0
    3.3479    7.9219    5.7847 H   0  0  0  0  0
    4.6227    7.5787    3.6925 H   0  0  0  0  0
    3.6310    6.3232    1.8170 H   0  0  0  0  0
    4.8220    0.7763   -3.2201 H   0  0  0  0  0
    5.4144   -0.7982   -2.7873 H   0  0  0  0  0
    6.5549    0.2005   -0.7539 H   0  0  0  0  0
    5.9057    1.7739   -1.1785 H   0  0  0  0  0
    7.2080    1.7710   -3.3061 H   0  0  0  0  0
    7.7495    0.1124   -2.9732 H   0  0  0  0  0
    9.2230    2.7178   -0.4157 H   0  0  0  0  0
    3.1594   -1.2330    0.0904 H   0  0  0  0  0
    4.8784   -1.0933    0.0464 H   0  0  0  0  0
    1.8527   -2.7644   -1.3226 H   0  0  0  0  0
    6.2347   -4.9009   -2.4339 H   0  0  0  0  0
    6.1786   -2.6774   -1.3693 H   0  0  0  0  0
    4.4622   -7.1325   -3.3668 H   0  0  0  0  0
    1.7486   -7.3367   -3.3068 H   0  0  0  0  0
    0.8794   -5.1980   -2.3247 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
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 15 16  1  0  0  0
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 27 28  1  0  0  0
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 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>
CHEMBL3353532

>  <PubChem CID>
70564780

>  <Formula>
C28H29N3O4S

>  <Molecular Weight>
503.617000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <InChI Std. ID>
InChI=1S/C28H29N3O4S/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>
JMKYPDLUNNTTDW-UHFFFAOYSA-N

