
 BDBM65133

 71 74  0  0  0  0  0  0  0  0999 V2000
    5.2979    1.6642    8.2202 C   0  0  0  0  0
    5.8326    1.7834    6.8619 N   0  0  0  0  0
    6.5592    0.5621    6.5092 C   0  0  0  0  0
    4.7341    2.0627    5.9190 C   0  0  0  0  0
    5.1964    2.3310    4.5033 C   0  0  0  0  0
    5.7355    3.5766    4.1565 C   0  0  0  0  0
    6.1895    3.8313    2.8581 C   0  0  0  0  0
    6.0968    2.8345    1.8902 C   0  0  0  0  0
    5.5743    1.5831    2.2264 C   0  0  0  0  0
    5.1252    1.3326    3.5231 C   0  0  0  0  0
    6.7078    5.0792    2.6838 O   0  0  0  0  0
    7.2619    5.4189    1.4148 C   0  0  0  0  0
    8.1094    6.6906    1.5718 C   0  0  0  0  0
    9.3278    6.4287    2.4688 C   0  0  0  0  0
   10.2396    7.6543    2.5030 C   0  0  0  0  0
    9.4920    8.9216    2.8254 C   0  0  0  0  0
    8.1018    9.0066    2.6555 C   0  0  0  0  0
    7.2793    7.8450    2.1562 C   0  0  0  0  0
    7.4425   10.1735    3.0382 C   0  0  0  0  0
    8.1497   11.2666    3.5378 C   0  0  0  0  0
    9.5488   11.2453    3.6280 C   0  0  0  0  0
   10.1992   10.0482    3.2842 C   0  0  0  0  0
   10.3503   12.4170    4.1618 C   0  0  0  0  0
   11.6227   12.7357    3.3504 C   0  0  0  0  0
   11.9024   14.2062    3.6390 C   0  0  0  0  0
   10.5101   14.8429    3.6303 C   0  0  0  0  0
    9.6259   13.7799    4.3106 C   0  0  0  0  0
   10.0003   15.1112    2.1798 C   0  0  0  0  0
   10.8133   16.0327    1.4652 O   0  0  0  0  0
   10.6634   17.5853    1.8227 P   0  0  0  0  0
    9.3063   18.0832    2.1895 O   0  0  0  0  0
   11.7828   17.8081    2.9401 O   0  0  0  0  0
   11.3285   18.3268    0.5760 O   0  0  0  0  0
   10.5043   16.0933    4.4249 N   0  0  0  0  0
    4.8073    2.5949    8.5259 H   0  0  0  0  0
    6.1056    1.4874    8.9395 H   0  0  0  0  0
    4.5741    0.8456    8.3087 H   0  0  0  0  0
    7.3183    0.3309    7.2652 H   0  0  0  0  0
    7.1061    0.6844    5.5679 H   0  0  0  0  0
    5.8934   -0.3043    6.4187 H   0  0  0  0  0
    4.1884    2.9567    6.2526 H   0  0  0  0  0
    3.9977    1.2480    5.9188 H   0  0  0  0  0
    5.8165    4.3579    4.9097 H   0  0  0  0  0
    6.4292    2.9927    0.8709 H   0  0  0  0  0
    5.5238    0.7987    1.4763 H   0  0  0  0  0
    4.7332    0.3493    3.7713 H   0  0  0  0  0
    6.4471    5.5976    0.7023 H   0  0  0  0  0
    7.9067    4.6188    1.0333 H   0  0  0  0  0
    8.4726    6.9813    0.5766 H   0  0  0  0  0
    9.8967    5.5658    2.1009 H   0  0  0  0  0
    9.0008    6.1834    3.4884 H   0  0  0  0  0
   10.7297    7.7768    1.5304 H   0  0  0  0  0
   11.0221    7.4829    3.2516 H   0  0  0  0  0
    6.6734    7.4979    3.0025 H   0  0  0  0  0
    6.5850    8.2009    1.3843 H   0  0  0  0  0
    6.3574   10.2339    2.9704 H   0  0  0  0  0
    7.5645   12.1193    3.8616 H   0  0  0  0  0
   11.2814    9.9709    3.3936 H   0  0  0  0  0
   10.6701   12.1217    5.1734 H   0  0  0  0  0
   11.4636   12.5802    2.2764 H   0  0  0  0  0
   12.4682   12.1066    3.6489 H   0  0  0  0  0
   12.3726   14.2943    4.6276 H   0  0  0  0  0
   12.5876   14.6456    2.9073 H   0  0  0  0  0
    9.5114   13.9797    5.3848 H   0  0  0  0  0
    8.6191   13.8227    3.8915 H   0  0  0  0  0
    8.9672   15.4786    2.1928 H   0  0  0  0  0
    9.9833   14.1844    1.5965 H   0  0  0  0  0
   11.5046   17.2718    3.7238 H   0  0  0  0  0
   11.3310   19.2905    0.7171 H   0  0  0  0  0
   10.7219   15.8608    5.4002 H   0  0  0  0  0
    9.5359   16.4423    4.4627 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 58  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 34  1  0  0  0
 26 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
 34 71  1  0  0  0
M  END

>  <Chemical Name>
BDBM65133

>  <PubChem CID>
131953631

>  <Formula>
C26H37N2O5P

>  <Molecular Weight>
488.565000

>  <IUPAC Name>
[(1R,3S)-1-amino-3-[(6R)-6-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CC1=CC(=CC=C1)OCC2CCC3=C(C2)C=CC(=C3)C4CCC(C4)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CN(C)CC1=CC(=CC=C1)OC[C@@H]2CCC3=C(C2)C=CC(=C3)[C@H]4CC[C@@](C4)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C26H37N2O5P/c1-28(2)16-19-4-3-5-25(13-19)32-17-20-6-7-22-14-23(9-8-21(22)12-20)24-10-11-26(27,15-24)18-33-34(29,30)31/h3-5,8-9,13-14,20,24H,6-7,10-12,15-18,27H2,1-2H3,(H2,29,30,31)/t20-,24+,26-/m1/s1

>  <InChI Key>
AOCJRMXPEZWXNP-UGIARPQZSA-N

