
 CHEMBL1203621

 64 66  0  0  0  0  0  0  0  0999 V2000
    0.9384    0.1083   -1.1242 C   0  0  0  0  0
    2.2460    0.2582   -0.7098 O   0  0  0  0  0
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    8.3077    1.3776    1.1372 O   0  0  0  0  0
    7.1523   -1.0523    0.3578 N   0  0  0  0  0
    6.9844   -2.0974   -0.6581 C   0  0  0  0  0
    7.8129   -3.3366   -0.2931 C   0  0  0  0  0
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    9.6864   -3.6135   -4.4120 C   0  0  0  0  0
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    9.2541   -8.2064    0.1853 C   0  0  0  0  0
   10.0712   -7.0823    0.0673 C   0  0  0  0  0
    9.5478   -5.8799   -0.4177 C   0  0  0  0  0
    1.0260   -0.7309    3.3264 Cl  0  0  0  0  0
    0.6956   -0.9735   -1.1662 H   0  0  0  0  0
    0.8090    0.5377   -2.1409 H   0  0  0  0  0
    0.2449    0.5962   -0.4080 H   0  0  0  0  0
    4.5853   -0.3723    0.8993 H   0  0  0  0  0
    4.6912   -0.5402   -0.8930 H   0  0  0  0  0
    6.8692    0.5259   -1.0313 H   0  0  0  0  0
    6.4511    1.0901    1.9388 H   0  0  0  0  0
    6.9871    3.0478   -0.4099 H   0  0  0  0  0
    6.5363    3.4004    1.2989 H   0  0  0  0  0
    2.3750    4.8036   -0.6948 H   0  0  0  0  0
    1.1882    2.7134   -0.9975 H   0  0  0  0  0
    5.2176    7.0563    0.1623 H   0  0  0  0  0
    3.6370    6.4271    0.7559 H   0  0  0  0  0
    3.9834    6.5153   -1.0323 H   0  0  0  0  0
    8.7263    1.4914    0.2435 H   0  0  0  0  0
    6.7838   -1.3848    1.2811 H   0  0  0  0  0
    7.3139   -1.7158   -1.6490 H   0  0  0  0  0
    5.9163   -2.3981   -0.7187 H   0  0  0  0  0
    7.4874   -3.6809    0.7136 H   0  0  0  0  0
    8.8892   -3.0657   -0.2412 H   0  0  0  0  0
    6.4757   -4.6382   -1.3162 H   0  0  0  0  0
   10.1503   -4.1056   -2.3947 H   0  0  0  0  0
   10.7272   -3.5090   -4.6936 H   0  0  0  0  0
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    6.3286   -6.8948   -0.9312 H   0  0  0  0  0
    7.2746   -9.0033   -0.0797 H   0  0  0  0  0
    9.6624   -9.1343    0.5637 H   0  0  0  0  0
   11.1121   -7.1385    0.3599 H   0  0  0  0  0
   10.2016   -5.0241   -0.4695 H   0  0  0  0  0
    1.7090    0.4314    3.0536 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
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 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203621

>  <PubChem CID>
49861087

>  <Formula>
C27H32ClNO3

>  <Molecular Weight>
454.007000

>  <IUPAC Name>
(2S,3S)-3-(3,3-diphenylpropylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C27H31NO3.ClH/c1-30-26-13-14-27(31-2)23-18-25(29)24(17-22(23)26)28-16-15-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-14,21,24-25,28-29H,15-18H2,1-2H3;1H/t24-,25-;/m0./s1

>  <InChI Key>
FMBCOIIKBCPCFX-DKIIUIKKSA-N

