
 CHEMBL339464

 93100  0  0  0  0  0  0  0  0999 V2000
    0.6443    0.5474    1.3580 C   0  0  0  0  0
    2.1601    0.3068    1.1541 C   0  0  0  0  0
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    8.9364   -6.0913   -1.1278 H   0  0  0  0  0
    6.4979   -5.9689   -0.6114 H   0  0  0  0  0
    5.6738   -4.2722    1.0266 H   0  0  0  0  0
    6.6910   -5.4704    1.8231 H   0  0  0  0  0
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    6.1008   -3.6567   -1.3851 H   0  0  0  0  0
    5.5518    1.9371    0.4984 H   0  0  0  0  0
    3.2996    2.8420    1.4163 H   0  0  0  0  0
    1.7493    2.9747    0.5695 H   0  0  0  0  0
    5.1663    5.9881    0.5726 H   0  0  0  0  0
    4.4370    4.9331    1.7895 H   0  0  0  0  0
    3.6701    7.8074    1.1106 H   0  0  0  0  0
    4.5369    7.2970    2.5498 H   0  0  0  0  0
    0.4276    6.1516    1.8314 H   0  0  0  0  0
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    1.1936    9.2370    4.5929 H   0  0  0  0  0
    1.8409    7.7636    6.9308 H   0  0  0  0  0
    2.7927    5.6241    7.7712 H   0  0  0  0  0
    3.5924    3.8984    6.1844 H   0  0  0  0  0
    3.4659    4.2752    3.7444 H   0  0  0  0  0
    3.8447    0.2005    2.6231 H   0  0  0  0  0
    2.3256   -0.4602    3.1874 H   0  0  0  0  0
    2.5464    1.2888    3.0715 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL339464

>  <PubChem CID>
44352473

>  <Formula>
C36H50N2O4S

>  <Molecular Weight>
606.866000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)(CNC(=O)CC34CC5CC(C3)CC(C5)C4)O)CS(=O)(=O)N6CCC7(CC6)C=CC8=CC=CC=C78)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@](C2)(CNC(=O)CC34CC5CC(C3)CC(C5)C4)O)CS(=O)(=O)N6CCC7(CC6)C=CC8=CC=CC=C78)C

>  <InChI Std. ID>
InChI=1S/C36H50N2O4S/c1-32(2)29-8-10-35(32,24-43(41,42)38-13-11-34(12-14-38)9-7-28-5-3-4-6-30(28)34)36(40,21-29)23-37-31(39)22-33-18-25-15-26(19-33)17-27(16-25)20-33/h3-7,9,25-27,29,40H,8,10-24H2,1-2H3,(H,37,39)/t25?,26?,27?,29-,33?,35+,36+/m1/s1

>  <InChI Key>
FBCFBFJNYGQCNM-LPNNTANXSA-N

