
 CHEMBL453338

 76 80  0  0  0  0  0  0  0  0999 V2000
    3.5823    1.9066   -1.4618 C   0  0  0  0  0
    3.8529    1.3020   -0.2032 O   0  0  0  0  0
    4.9478    1.9035    0.4803 C   0  0  0  0  0
    5.0804    1.2046    1.8394 C   0  0  0  0  0
    5.2895   -0.3058    1.6990 C   0  0  0  0  0
    5.4963   -1.0787    3.2898 S   0  0  0  0  0
    6.6987   -0.5470    3.9041 O   0  0  0  0  0
    4.2223   -1.0267    3.9832 O   0  0  0  0  0
    5.8334   -2.7801    2.8990 C   0  0  0  0  0
    7.0084   -3.0963    2.2090 C   0  0  0  0  0
    7.3055   -4.4317    1.8987 C   0  0  0  0  0
    8.4714   -4.7734    1.1953 C   0  0  0  0  0
    8.7609   -6.1064    0.9006 C   0  0  0  0  0
    7.8905   -7.1136    1.3068 C   0  0  0  0  0
    6.7252   -6.7905    2.0044 C   0  0  0  0  0
    6.4158   -5.4545    2.3061 C   0  0  0  0  0
    5.2463   -5.1138    3.0077 C   0  0  0  0  0
    4.9521   -3.7812    3.3048 C   0  0  0  0  0
    6.3136    1.8512   -0.2417 C   0  0  0  0  0
    6.6141    0.9481   -1.0197 O   0  0  0  0  0
    7.1744    2.8807    0.0643 N   0  0  0  0  0
    8.5027    2.9761   -0.5282 C   0  0  0  0  0
    9.5566    2.3768    0.4136 C   0  0  0  0  0
    9.9211    3.3476    1.5330 C   0  0  0  0  0
   10.5098    4.6330    0.9559 C   0  0  0  0  0
    9.6750    5.2174   -0.1569 C   0  0  0  0  0
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    8.0825    4.9881   -1.9705 C   0  0  0  0  0
    8.2822    6.3200   -2.3259 C   0  0  0  0  0
    9.1656    7.1268   -1.5989 C   0  0  0  0  0
    9.8570    6.5647   -0.5158 C   0  0  0  0  0
    9.3706    8.5773   -1.9873 C   0  0  0  0  0
    8.5384    9.5328   -1.2340 N   0  0  0  0  0
    8.9230   10.9237   -1.5332 C   0  0  0  0  0
    8.5261   11.3923   -2.9379 C   0  0  0  0  0
    7.0414   11.1671   -3.2091 C   0  0  0  0  0
    6.6187    9.7468   -2.8490 C   0  0  0  0  0
    7.0911    9.3676   -1.4429 C   0  0  0  0  0
    2.6338    1.5092   -1.8333 H   0  0  0  0  0
    4.3616    1.6579   -2.1872 H   0  0  0  0  0
    3.4898    2.9924   -1.3639 H   0  0  0  0  0
    4.6969    2.9565    0.6599 H   0  0  0  0  0
    4.1630    1.3740    2.4170 H   0  0  0  0  0
    5.9043    1.6469    2.4123 H   0  0  0  0  0
    6.1951   -0.5167    1.1247 H   0  0  0  0  0
    4.4351   -0.7865    1.2129 H   0  0  0  0  0
    7.7000   -2.3068    1.9219 H   0  0  0  0  0
    9.1658   -4.0018    0.8698 H   0  0  0  0  0
    9.6673   -6.3572    0.3555 H   0  0  0  0  0
    8.1182   -8.1523    1.0816 H   0  0  0  0  0
    6.0593   -7.5931    2.3138 H   0  0  0  0  0
    4.5562   -5.8897    3.3332 H   0  0  0  0  0
    4.0458   -3.5418    3.8568 H   0  0  0  0  0
    6.8977    3.6076    0.7117 H   0  0  0  0  0
    8.5201    2.3834   -1.4520 H   0  0  0  0  0
    9.1995    1.4320    0.8406 H   0  0  0  0  0
   10.4637    2.1443   -0.1596 H   0  0  0  0  0
   10.6496    2.8825    2.2068 H   0  0  0  0  0
    9.0320    3.5786    2.1323 H   0  0  0  0  0
   11.5093    4.4241    0.5526 H   0  0  0  0  0
   10.6271    5.3639    1.7643 H   0  0  0  0  0
    7.3793    4.3862   -2.5431 H   0  0  0  0  0
    7.7346    6.7293   -3.1709 H   0  0  0  0  0
   10.5532    7.1838    0.0484 H   0  0  0  0  0
    9.2381    8.6757   -3.0714 H   0  0  0  0  0
   10.4297    8.8080   -1.8058 H   0  0  0  0  0
   10.0017   11.0598   -1.3883 H   0  0  0  0  0
    8.4465   11.5811   -0.7937 H   0  0  0  0  0
    8.7580   12.4580   -3.0481 H   0  0  0  0  0
    9.1209   10.8656   -3.6934 H   0  0  0  0  0
    6.4538   11.8788   -2.6165 H   0  0  0  0  0
    6.8176   11.3682   -4.2628 H   0  0  0  0  0
    5.5271    9.6653   -2.9035 H   0  0  0  0  0
    7.0199    9.0461   -3.5898 H   0  0  0  0  0
    6.5668   10.0026   -0.7155 H   0  0  0  0  0
    6.7673    8.3506   -1.1990 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3 42  1  0  0  0
  4  5  1  0  0  0
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  6  9  1  0  0  0
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  9 10  2  0  0  0
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 11 16  1  0  0  0
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 33 38  1  0  0  0
 33 34  1  0  0  0
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 38 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL453338

>  <PubChem CID>
11555599

>  <Formula>
C31H38N2O4S

>  <Molecular Weight>
534.715000

>  <IUPAC Name>
(2R)-2-methoxy-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(CCS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)NC3CCCC4=C3C=CC(=C4)CN5CCCCC5

>  <Isomeric SMILES>
CO[C@H](CCS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H]3CCCC4=C3C=CC(=C4)CN5CCCCC5

>  <InChI Std. ID>
InChI=1S/C31H38N2O4S/c1-37-30(16-19-38(35,36)27-14-13-24-8-3-4-9-25(24)21-27)31(34)32-29-11-7-10-26-20-23(12-15-28(26)29)22-33-17-5-2-6-18-33/h3-4,8-9,12-15,20-21,29-30H,2,5-7,10-11,16-19,22H2,1H3,(H,32,34)/t29-,30-/m1/s1

>  <InChI Key>
ANZZTPCLLZBEDB-LOYHVIPDSA-N

