
 CHEMBL2112663

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.1379    1.1913    2.4006 C   0  0  0  0  0
    1.1023    0.2596    1.6233 C   0  0  0  0  0
    0.3594   -0.5208    0.5239 C   0  0  0  0  0
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    1.0504    1.6492   -0.3427 C   0  0  0  0  0
    2.0800    0.9266    0.5609 C   0  0  0  0  0
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    1.4847   -1.3472   -0.1216 C   0  0  0  0  0
    2.9177   -0.1139   -1.7935 C   0  0  0  0  0
    3.3807   -1.3419   -2.4342 N   0  0  0  0  0
    3.2783   -1.6752   -3.7586 C   0  0  0  0  0
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    2.6039   -1.1035   -6.1071 C   0  0  0  0  0
    1.7071   -0.0233   -7.2016 S   0  0  0  0  0
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    2.0606   -0.4131   -8.5552 O   0  0  0  0  0
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    3.1112    1.8375    1.2395 C   0  0  0  0  0
    4.2884    2.6051    0.1324 S   0  0  0  0  0
    5.0952    1.5444   -0.4382 O   0  0  0  0  0
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    3.8824    2.2686    7.0954 C   0  0  0  0  0
    4.0698    2.5882    5.7510 C   0  0  0  0  0
    5.1899    3.3266    5.3896 C   0  0  0  0  0
    6.1845    2.5613    3.2329 C   0  0  0  0  0
    6.4666    2.8789    1.7722 C   0  0  0  0  0
    1.7692   -0.6175    2.7017 C   0  0  0  0  0
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    0.6670    1.7572    3.1727 H   0  0  0  0  0
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   -0.1584    0.2151   -1.4956 H   0  0  0  0  0
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    0.6746    2.5673    0.1211 H   0  0  0  0  0
    1.4425    1.9594   -1.3141 H   0  0  0  0  0
    1.7740   -2.1951    0.5098 H   0  0  0  0  0
    1.1437   -1.7679   -1.0724 H   0  0  0  0  0
    3.6926    0.6233   -1.9929 H   0  0  0  0  0
    2.0224    0.2248   -2.3092 H   0  0  0  0  0
    4.0507   -1.9046   -1.9172 H   0  0  0  0  0
    2.3811    0.1910   -4.4085 H   0  0  0  0  0
    2.4096   -2.1338   -6.4237 H   0  0  0  0  0
    3.6644   -0.8982   -6.3000 H   0  0  0  0  0
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    0.8860   -2.3634   -4.4563 H   0  0  0  0  0
    0.7851   -1.2539   -3.2905 H   0  0  0  0  0
    4.5857   -0.2920    0.0042 H   0  0  0  0  0
    3.6970    1.2703    1.9680 H   0  0  0  0  0
    2.5903    2.6457    1.7574 H   0  0  0  0  0
    3.9564    5.1484    1.2611 H   0  0  0  0  0
    5.6123    5.4815    1.7283 H   0  0  0  0  0
    4.1455    5.3659    3.7288 H   0  0  0  0  0
    3.5747    3.7897    3.2584 H   0  0  0  0  0
    6.2682    5.8117    4.4563 H   0  0  0  0  0
    7.4990    4.8935    3.6039 H   0  0  0  0  0
    7.6013    5.2977    6.2963 H   0  0  0  0  0
    8.1320    3.7255    5.6185 H   0  0  0  0  0
    6.6798    3.6974    8.4349 H   0  0  0  0  0
    4.6550    2.4191    9.1036 H   0  0  0  0  0
    3.0111    1.6924    7.3981 H   0  0  0  0  0
    3.3507    2.2501    5.0122 H   0  0  0  0  0
    7.1063    2.1954    3.7040 H   0  0  0  0  0
    5.4775    1.7233    3.2769 H   0  0  0  0  0
    7.3110    3.5726    1.6805 H   0  0  0  0  0
    6.7786    1.9687    1.2517 H   0  0  0  0  0
    2.5680   -1.2633    2.3384 H   0  0  0  0  0
    1.0240   -1.2650    3.1787 H   0  0  0  0  0
    2.2116    0.0069    3.4878 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 39  1  0  0  0
  3  4  1  0  0  0
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  5 47  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
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  8 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112663

>  <PubChem CID>
71449094

>  <Formula>
C28H43N3O6S2

>  <Molecular Weight>
581.787000

>  <IUPAC Name>
2-amino-N-[[(1R,3S,4S)-3-hydroxy-7,7-dimethyl-4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]methyl]-3-methylsulfonylpropanamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)(CNC(=O)C(CS(=O)(=O)C)N)O)CS(=O)(=O)N3CCC4(CCC5=CC=CC=C54)CC3)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@@](C2)(CNC(=O)C(CS(=O)(=O)C)N)O)CS(=O)(=O)N3CCC4(CCC5=CC=CC=C54)CC3)C

>  <InChI Std. ID>
InChI=1S/C28H43N3O6S2/c1-25(2)21-9-11-27(25,28(33,16-21)18-30-24(32)23(29)17-38(3,34)35)19-39(36,37)31-14-12-26(13-15-31)10-8-20-6-4-5-7-22(20)26/h4-7,21,23,33H,8-19,29H2,1-3H3,(H,30,32)/t21-,23?,27+,28-/m1/s1

>  <InChI Key>
FEVGJJNJVGFMJE-QBVGELNHSA-N

