
 CHEMBL42231

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.4749    1.3241    0.4960 C   0  0  0  0  0
    2.1414    0.2309    1.1157 O   0  0  0  0  0
    3.0883    0.5557    2.0611 C   0  0  0  0  0
    3.3411   -0.4096    3.0670 C   0  0  0  0  0
    4.2965   -0.1255    4.0631 C   0  0  0  0  0
    5.0110    1.0826    4.0050 C   0  0  0  0  0
    4.7741    2.0114    2.9935 C   0  0  0  0  0
    3.8163    1.7490    2.0214 C   0  0  0  0  0
    4.5239   -1.0458    5.0514 O   0  0  0  0  0
    5.0642   -0.5659    6.2779 C   0  0  0  0  0
    2.5411   -1.5232    2.9737 O   0  0  0  0  0
    2.8887   -2.7546    3.6026 C   0  0  0  0  0
    4.0236   -3.4830    2.8671 C   0  0  0  0  0
    4.4450   -4.6907    3.5958 N   0  0  0  0  0
    5.3587   -5.5053    2.7917 C   0  0  0  0  0
    5.8895   -6.7210    3.5829 C   0  0  0  0  0
    6.8514   -7.5342    2.7015 C   0  0  0  0  0
    7.4647   -8.7338    3.4483 C   0  0  0  0  0
    6.4031   -9.5623    4.1529 C   0  0  0  0  0
    6.6947  -10.8922    4.5078 C   0  0  0  0  0
    5.7638  -11.6682    5.1959 C   0  0  0  0  0
    4.5319  -11.1241    5.5433 C   0  0  0  0  0
    4.2273   -9.8090    5.1920 C   0  0  0  0  0
    5.1538   -9.0153    4.4962 C   0  0  0  0  0
    4.7450   -7.6184    4.0879 C   0  0  0  0  0
    8.6171   -8.3041    4.3563 C   0  0  0  0  0
    8.4263   -7.9721    5.7085 C   0  0  0  0  0
    9.5001   -7.5757    6.5078 C   0  0  0  0  0
   10.7809   -7.5007    5.9692 C   0  0  0  0  0
   10.9896   -7.8206    4.6294 C   0  0  0  0  0
    9.9158   -8.2167    3.8284 C   0  0  0  0  0
    0.5870    0.9321   -0.0092 H   0  0  0  0  0
    2.1121    1.7863   -0.2646 H   0  0  0  0  0
    1.1400    2.0645    1.2310 H   0  0  0  0  0
    5.7763    1.3246    4.7359 H   0  0  0  0  0
    5.3430    2.9372    2.9608 H   0  0  0  0  0
    3.6686    2.4797    1.2335 H   0  0  0  0  0
    4.9383   -1.3523    7.0283 H   0  0  0  0  0
    4.5340    0.3233    6.6367 H   0  0  0  0  0
    6.1368   -0.3730    6.1772 H   0  0  0  0  0
    1.9917   -3.3840    3.5360 H   0  0  0  0  0
    3.0561   -2.6425    4.6761 H   0  0  0  0  0
    4.8805   -2.8157    2.7216 H   0  0  0  0  0
    3.6614   -3.7468    1.8648 H   0  0  0  0  0
    4.9148   -4.3980    4.4539 H   0  0  0  0  0
    6.2099   -4.8959    2.4634 H   0  0  0  0  0
    4.8377   -5.8576    1.8924 H   0  0  0  0  0
    6.4460   -6.3422    4.4498 H   0  0  0  0  0
    7.6433   -6.8857    2.3057 H   0  0  0  0  0
    6.2953   -7.9096    1.8305 H   0  0  0  0  0
    7.8939   -9.3877    2.6739 H   0  0  0  0  0
    7.6605  -11.3249    4.2542 H   0  0  0  0  0
    6.0031  -12.6936    5.4643 H   0  0  0  0  0
    3.8052  -11.7242    6.0842 H   0  0  0  0  0
    3.2555   -9.4008    5.4619 H   0  0  0  0  0
    3.9842   -7.7205    3.3032 H   0  0  0  0  0
    4.2673   -7.1284    4.9461 H   0  0  0  0  0
    7.4371   -8.0251    6.1581 H   0  0  0  0  0
    9.3326   -7.3294    7.5533 H   0  0  0  0  0
   11.6161   -7.1950    6.5931 H   0  0  0  0  0
   11.9894   -7.7634    4.2079 H   0  0  0  0  0
   10.1015   -8.4619    2.7845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42231

>  <PubChem CID>
44289261

>  <Formula>
C27H31NO3

>  <Molecular Weight>
417.549000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)-N-[(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]ethanamine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2CC(C3=CC=CC=C3C2)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2CC(C3=CC=CC=C3C2)C4=CC=CC=C4

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

>  <InChI Key>
BJGAWQMDTQOSCU-UHFFFAOYSA-N

