
 CHEMBL131388

 83 87  0  0  0  0  0  0  0  0999 V2000
    1.4385    0.5418    1.6869 C   0  0  0  0  0
    2.9457    0.3771    1.3709 C   0  0  0  0  0
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    6.9657   -0.4328   -3.7361 O   0  0  0  0  0
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    3.8086    7.2052    5.9750 C   0  0  0  0  0
    4.2402    6.0833    5.2512 C   0  0  0  0  0
    3.9619    5.9641    3.8875 C   0  0  0  0  0
    3.2511    6.9821    3.2648 C   0  0  0  0  0
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    1.2408    1.5147    2.1510 H   0  0  0  0  0
    1.1135   -0.2316    2.3932 H   0  0  0  0  0
    3.0111   -1.8597    1.2604 H   0  0  0  0  0
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    1.6098    1.0784   -1.0193 H   0  0  0  0  0
    3.0138    0.7949   -2.0132 H   0  0  0  0  0
    5.3765   -1.0397    1.3247 H   0  0  0  0  0
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    5.6382    1.5540   -1.9751 H   0  0  0  0  0
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    7.4347    0.0756   -0.6229 H   0  0  0  0  0
    8.8360   -1.7314   -1.5986 H   0  0  0  0  0
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   13.4479   -3.1619   -2.4329 H   0  0  0  0  0
    9.3711    0.7218   -1.3623 H   0  0  0  0  0
   10.5902   -0.3505   -1.3920 H   0  0  0  0  0
    6.1664    2.1245    0.2478 H   0  0  0  0  0
    3.9512    3.0207    1.2312 H   0  0  0  0  0
    2.3038    2.9440    0.5851 H   0  0  0  0  0
    5.3995    6.1672   -0.3202 H   0  0  0  0  0
    4.9064    5.3346    1.1616 H   0  0  0  0  0
    3.8079    7.9534    0.0361 H   0  0  0  0  0
    4.8906    7.8183    1.4120 H   0  0  0  0  0
    0.8666    6.2222    1.5579 H   0  0  0  0  0
    2.1368    5.0703    1.9112 H   0  0  0  0  0
    1.3932    4.9066   -0.4335 H   0  0  0  0  0
    1.8483    6.5726   -0.7413 H   0  0  0  0  0
    1.6147    8.9256    1.0351 H   0  0  0  0  0
    1.6314    9.9225    3.4352 H   0  0  0  0  0
    2.7502    9.0877    5.9084 H   0  0  0  0  0
    4.0396    7.2823    7.0347 H   0  0  0  0  0
    4.7998    5.3002    5.7584 H   0  0  0  0  0
    4.3012    5.0889    3.3453 H   0  0  0  0  0
    4.7508    0.5551    2.6788 H   0  0  0  0  0
    3.3623   -0.2043    3.4269 H   0  0  0  0  0
    3.3894    1.5441    3.1681 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131388

>  <PubChem CID>
44352371

>  <Formula>
C29H43N3O6S2

>  <Molecular Weight>
593.798000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)(CNC(=O)C(CCS(=O)(=O)C)N)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@](C2)(CNC(=O)C(CCS(=O)(=O)C)N)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <InChI Std. ID>
InChI=1S/C29H43N3O6S2/c1-26(2)22-9-12-28(26,29(34,18-22)19-31-25(33)24(30)10-17-39(3,35)36)20-40(37,38)32-15-13-27(14-16-32)11-8-21-6-4-5-7-23(21)27/h4-8,11,22,24,34H,9-10,12-20,30H2,1-3H3,(H,31,33)/t22-,24?,28+,29+/m1/s1

>  <InChI Key>
FEPUOBDPUNRMJO-MFCSNTOFSA-N

