
 CHEMBL338409

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.9840    2.2897    6.8528 C   0  0  0  0  0
    2.5948    1.8875    5.4419 C   0  0  0  0  0
    3.5260    2.4380    4.4971 O   0  0  0  0  0
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    2.2550    1.9162    7.5779 H   0  0  0  0  0
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    3.9715    1.8974    7.1158 H   0  0  0  0  0
    1.6107    2.3018    5.2000 H   0  0  0  0  0
    2.5195    0.7988    5.3430 H   0  0  0  0  0
    4.8838    2.7389    2.4376 H   0  0  0  0  0
    7.0012    3.4349    4.5303 H   0  0  0  0  0
    5.3734    4.0508    4.6857 H   0  0  0  0  0
    6.2785    4.4572    3.2609 H   0  0  0  0  0
    7.3655   -0.3029    3.7804 H   0  0  0  0  0
    7.5747    1.2499    4.5850 H   0  0  0  0  0
    9.7096    0.2973    3.3453 H   0  0  0  0  0
   10.3450    2.6033    2.7349 H   0  0  0  0  0
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    7.8314    3.8988    2.1895 H   0  0  0  0  0
   10.3043    1.9110    0.5152 H   0  0  0  0  0
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    7.8347   -0.7980    0.0283 H   0  0  0  0  0
    5.9329    2.8035    0.3606 H   0  0  0  0  0
    6.1950    1.1313   -0.1761 H   0  0  0  0  0
    5.5679    4.7192   -1.7616 H   0  0  0  0  0
    4.5310    3.3698   -1.2594 H   0  0  0  0  0
    3.3505    4.6548   -2.9461 H   0  0  0  0  0
    3.7338    3.0551   -3.5525 H   0  0  0  0  0
    7.0647    4.8461   -3.9846 H   0  0  0  0  0
    6.7608    4.1230   -5.5561 H   0  0  0  0  0
    5.9291    2.0335   -4.3968 H   0  0  0  0  0
    7.5887    2.4379   -4.0333 H   0  0  0  0  0
    5.3671    6.7294   -3.5676 H   0  0  0  0  0
    4.1351    7.7918   -5.5941 H   0  0  0  0  0
    2.8446    6.7343   -7.8908 H   0  0  0  0  0
    2.2527    4.6346   -9.0875 H   0  0  0  0  0
    2.9012    2.4335   -8.1533 H   0  0  0  0  0
    4.1451    2.2877   -6.0129 H   0  0  0  0  0
    5.4220   -0.2099    2.8163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL338409

>  <PubChem CID>
44351248

>  <Formula>
C28H39NO5S

>  <Molecular Weight>
501.682000

>  <IUPAC Name>
ethyl 2-[(3S,4S)-3-hydroxy-7,7-dimethyl-4-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]propanoate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C(C)C1(CC2CCC1(C2(C)C)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)O

>  <Isomeric SMILES>
CCOC(=O)C(C)[C@]1(CC2CC[C@@]1(C2(C)C)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)O

>  <InChI Std. ID>
InChI=1S/C28H39NO5S/c1-5-34-24(30)20(2)28(31)18-22-11-13-27(28,25(22,3)4)19-35(32,33)29-16-14-26(15-17-29)12-10-21-8-6-7-9-23(21)26/h6-10,12,20,22,31H,5,11,13-19H2,1-4H3/t20?,22?,27-,28-/m0/s1

>  <InChI Key>
DXJUYOVMVMIJTN-MKMSQJLMSA-N

