
 CHEMBL538008

 84 86  0  0  0  0  0  0  0  0999 V2000
    5.7194   -1.9551    1.8897 C   0  0  0  0  0
    5.6576   -1.0453    3.1169 C   0  0  0  0  0
    5.3420    0.2594    2.7730 O   0  0  0  0  0
    6.1626    1.0806    2.0660 C   0  0  0  0  0
    7.2780    0.7047    1.7316 O   0  0  0  0  0
    5.7200    2.4863    1.7492 C   0  0  0  0  0
    5.6185    2.7631    0.2291 C   0  0  0  0  0
    6.9660    2.5607   -0.4955 C   0  0  0  0  0
    7.0359    3.5700   -1.6793 C   0  0  0  0  0
    6.4873    3.0144   -3.0187 C   0  0  0  0  0
    7.3879    1.8863   -3.5566 C   0  0  0  0  0
    8.7832    2.3372   -3.6337 N   0  0  0  0  0
    9.3564    2.8668   -2.3927 C   0  0  0  0  0
    8.4944    4.0393   -1.9010 C   0  0  0  0  0
    9.4849    2.2378   -4.8238 C   0  0  0  0  0
    8.9126    1.8192   -5.8212 O   0  0  0  0  0
   10.9668    2.5923   -4.9840 C   0  0  0  0  0
   11.7670    1.3403   -5.4104 C   0  0  0  0  0
   13.2725    1.6546   -5.5142 C   0  0  0  0  0
   14.0936    0.4150   -5.8888 C   0  0  0  0  0
   15.5652    0.7465   -5.9859 C   0  0  0  0  0
   16.4923    0.1324   -5.1253 C   0  0  0  0  0
   17.8537    0.4425   -5.2195 C   0  0  0  0  0
   18.2993    1.3640   -6.1706 C   0  0  0  0  0
   17.3857    1.9769   -7.0313 C   0  0  0  0  0
   16.0245    1.6707   -6.9430 C   0  0  0  0  0
   11.1026    3.6491   -5.9748 N   0  0  0  0  0
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   10.6904    5.2833   -4.4964 O   0  0  0  0  0
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   11.0769    7.4555   -6.0988 C   0  0  0  0  0
   12.4668    5.8500   -7.3406 N   0  0  0  0  0
    6.1263    4.6404   -1.1573 C   0  0  0  0  0
    5.9616    5.9320   -1.6730 C   0  0  0  0  0
    5.0107    6.7820   -1.0887 C   0  0  0  0  0
    4.2183    6.3272   -0.0208 C   0  0  0  0  0
    4.3738    5.0208    0.4659 C   0  0  0  0  0
    5.3470    4.1941   -0.1075 C   0  0  0  0  0
    0.0035    2.5714   -2.5497 Cl  0  0  0  0  0
    5.9397   -2.9950    2.2113 H   0  0  0  0  0
    6.5162   -1.6345    1.1880 H   0  0  0  0  0
    4.7441   -1.9422    1.3592 H   0  0  0  0  0
    6.6217   -1.0724    3.6699 H   0  0  0  0  0
    4.8632   -1.4294    3.7903 H   0  0  0  0  0
    6.4449    3.1889    2.2178 H   0  0  0  0  0
    4.7262    2.6663    2.2099 H   0  0  0  0  0
    4.8144    2.1470   -0.2303 H   0  0  0  0  0
    7.7213    2.9318    0.2363 H   0  0  0  0  0
    7.2483    1.5086   -0.6980 H   0  0  0  0  0
    5.4466    2.6391   -2.8977 H   0  0  0  0  0
    6.4710    3.8340   -3.7717 H   0  0  0  0  0
    7.3322    1.0179   -2.8720 H   0  0  0  0  0
    6.9820    1.5406   -4.5317 H   0  0  0  0  0
   10.3798    3.2444   -2.4619 H   0  0  0  0  0
    9.3754    2.0614   -1.6288 H   0  0  0  0  0
    8.9216    4.4548   -0.9617 H   0  0  0  0  0
    8.5232    4.8450   -2.6668 H   0  0  0  0  0
   11.4842    2.9124   -4.0698 H   0  0  0  0  0
   11.3936    0.9548   -6.3845 H   0  0  0  0  0
   11.6252    0.5486   -4.6408 H   0  0  0  0  0
   13.6364    2.0366   -4.5346 H   0  0  0  0  0
   13.4283    2.4449   -6.2775 H   0  0  0  0  0
   13.7497    0.0110   -6.8652 H   0  0  0  0  0
   13.9249   -0.3653   -5.1137 H   0  0  0  0  0
   16.1626   -0.5829   -4.3824 H   0  0  0  0  0
   18.5636   -0.0321   -4.5542 H   0  0  0  0  0
   19.3527    1.6024   -6.2416 H   0  0  0  0  0
   17.7323    2.6896   -7.7688 H   0  0  0  0  0
   15.3298    2.1511   -7.6198 H   0  0  0  0  0
   11.3787    3.4005   -6.9374 H   0  0  0  0  0
   10.0937    4.8957   -8.2635 H   0  0  0  0  0
   10.1725    6.6639   -8.5704 H   0  0  0  0  0
    9.0488    6.0184   -7.3172 H   0  0  0  0  0
   11.8710    7.5873   -5.3320 H   0  0  0  0  0
   10.0897    7.6270   -5.6180 H   0  0  0  0  0
   11.2241    8.2292   -6.8824 H   0  0  0  0  0
   13.2287    5.9375   -6.6279 H   0  0  0  0  0
   12.6252    6.5671   -8.0858 H   0  0  0  0  0
    6.5549    6.2746   -2.5103 H   0  0  0  0  0
    4.8771    7.7860   -1.4702 H   0  0  0  0  0
    3.4769    6.9819    0.4186 H   0  0  0  0  0
    3.7481    4.6645    1.2731 H   0  0  0  0  0
    0.3581    1.4377   -1.8559 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  4  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL538008

>  <PubChem CID>
45264606

>  <Formula>
C32H44ClN3O4

>  <Molecular Weight>
570.171000

>  <IUPAC Name>
ethyl 2-[(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <Isomeric SMILES>
CCOC(=O)C[C@H]1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <InChI Std. ID>
InChI=1S/C32H43N3O4.ClH/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23;/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38);1H/t24-,27+;/m0./s1

>  <InChI Key>
JFNWEFLAKWPLLG-LHIMUUITSA-N

