
 CHEMBL339093

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.6107    1.9880   -3.9622 C   0  0  0  0  0
    0.8085    0.8247   -2.9693 C   0  0  0  0  0
    1.4171   -0.4157   -3.6917 C   0  0  0  0  0
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    2.0348   -0.5269   -1.4750 C   0  0  0  0  0
    2.3750   -0.8854   -0.3560 O   0  0  0  0  0
    1.6018   -1.4635   -2.5787 C   0  0  0  0  0
    1.9888    1.8647   -0.7809 C   0  0  0  0  0
    2.0346    3.6073   -1.1401 S   0  0  0  0  0
    3.2810    3.9499   -1.7829 O   0  0  0  0  0
    0.7605    4.0089   -1.6897 O   0  0  0  0  0
    2.0476    4.2845    0.4011 N   0  0  0  0  0
    3.3446    4.4428    1.0859 C   0  0  0  0  0
    3.0872    5.0995    2.4452 C   0  0  0  0  0
    4.3180    5.3019    3.3379 C   0  0  0  0  0
    5.0627    4.0034    3.7170 C   0  0  0  0  0
    6.3059    3.8928    2.8219 C   0  0  0  0  0
    6.5349    5.3178    2.4334 C   0  0  0  0  0
    7.6575    5.8541    1.8244 C   0  0  0  0  0
    7.6531    7.2120    1.5003 C   0  0  0  0  0
    6.5327    8.0089    1.7789 C   0  0  0  0  0
    5.4014    7.4580    2.3844 C   0  0  0  0  0
    5.4146    6.1093    2.7053 C   0  0  0  0  0
   -0.5538    0.5639   -2.2984 C   0  0  0  0  0
    1.5358    2.5062   -4.2256 H   0  0  0  0  0
   -0.0764    2.7430   -3.5704 H   0  0  0  0  0
    0.1595    1.6216   -4.8920 H   0  0  0  0  0
    0.8385   -0.7949   -4.5381 H   0  0  0  0  0
    3.5302   -0.7401   -4.2693 H   0  0  0  0  0
    2.7868    0.6758   -5.0187 H   0  0  0  0  0
    3.5022    1.9663   -3.2584 H   0  0  0  0  0
    4.1452    0.5518   -2.4161 H   0  0  0  0  0
    0.6668   -1.9618   -2.3146 H   0  0  0  0  0
    2.3812   -2.1937   -2.8077 H   0  0  0  0  0
    2.8641    1.6690   -0.1498 H   0  0  0  0  0
    1.0954    1.6907   -0.1707 H   0  0  0  0  0
    1.4446    5.1099    0.4087 H   0  0  0  0  0
    3.9993    5.0789    0.4828 H   0  0  0  0  0
    3.8041    3.4590    1.2119 H   0  0  0  0  0
    2.3514    4.5007    2.9983 H   0  0  0  0  0
    2.6115    6.0754    2.2753 H   0  0  0  0  0
    3.9931    5.7974    4.2619 H   0  0  0  0  0
    4.4323    3.1095    3.6653 H   0  0  0  0  0
    5.3960    4.0869    4.7615 H   0  0  0  0  0
    6.1049    3.2861    1.9338 H   0  0  0  0  0
    7.1527    3.4725    3.3722 H   0  0  0  0  0
    8.5216    5.2372    1.5991 H   0  0  0  0  0
    8.5235    7.6559    1.0232 H   0  0  0  0  0
    6.5458    9.0641    1.5169 H   0  0  0  0  0
    4.5356    8.0776    2.5950 H   0  0  0  0  0
   -0.5337   -0.2247   -1.5414 H   0  0  0  0  0
   -1.3011    0.2783   -3.0473 H   0  0  0  0  0
   -0.9147    1.4666   -1.7924 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 10 38  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 40  1  0  0  0
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 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 25  1  0  0  0
 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL339093

>  <PubChem CID>
44350850

>  <Formula>
C21H29NO3S

>  <Molecular Weight>
375.527000

>  <IUPAC Name>
N-[2-(2,3-dihydro-1H-inden-1-yl)ethyl]-1-[(4S)-7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl]methanesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)NCCC3CCC4=CC=CC=C34)C

>  <Isomeric SMILES>
CC1(C2CC[C@]1(C(=O)C2)CS(=O)(=O)NCCC3CCC4=CC=CC=C34)C

>  <InChI Std. ID>
InChI=1S/C21H29NO3S/c1-20(2)17-9-11-21(20,19(23)13-17)14-26(24,25)22-12-10-16-8-7-15-5-3-4-6-18(15)16/h3-6,16-17,22H,7-14H2,1-2H3/t16?,17?,21-/m1/s1

>  <InChI Key>
DZAYYWWKNAJEMF-MYKUNDNFSA-N

