
 BDBM65105

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.2940   -2.0298   -1.5365 C   0  0  0  0  0
    2.6140   -0.8676   -0.8638 C   0  0  0  0  0
    2.7866    0.4287   -1.3624 C   0  0  0  0  0
    2.1544    1.5091   -0.7475 C   0  0  0  0  0
    1.3496    1.3017    0.3702 C   0  0  0  0  0
    1.1651    0.0116    0.8727 C   0  0  0  0  0
    1.7805   -1.0743    0.2495 C   0  0  0  0  0
    1.6715   -2.3636    0.6830 O   0  0  0  0  0
    0.4604   -2.7437    1.3425 C   0  0  0  0  0
    0.2697   -4.2428    1.0862 C   0  0  0  0  0
   -1.0065   -4.7977    1.7224 C   0  0  0  0  0
   -1.2395   -6.2478    1.2784 C   0  0  0  0  0
    0.0108   -7.0970    1.2485 C   0  0  0  0  0
    1.2850   -6.5266    1.3845 C   0  0  0  0  0
    1.4697   -5.0481    1.6044 C   0  0  0  0  0
    2.4167   -7.3442    1.3356 C   0  0  0  0  0
    2.2933   -8.7131    1.1107 C   0  0  0  0  0
    1.0383   -9.3055    0.9389 C   0  0  0  0  0
   -0.0978   -8.4794    1.0089 C   0  0  0  0  0
    0.8737  -10.7828    0.6518 C   0  0  0  0  0
    0.9111  -11.0995   -0.8551 C   0  0  0  0  0
    1.5741  -12.4719   -0.9511 C   0  0  0  0  0
    2.6438  -12.4331    0.1442 C   0  0  0  0  0
    1.9058  -11.7342    1.3048 C   0  0  0  0  0
    3.9018  -11.6655   -0.3339 C   0  0  0  0  0
    4.8418  -11.5547    0.7322 O   0  0  0  0  0
    6.2089  -10.7764    0.4559 P   0  0  0  0  0
    7.1801  -10.7189    1.5820 O   0  0  0  0  0
    6.8174  -11.4566   -0.8533 O   0  0  0  0  0
    5.7793   -9.3347   -0.0777 O   0  0  0  0  0
    3.0583  -13.7914    0.5314 N   0  0  0  0  0
    3.9778   -1.6945   -2.3237 H   0  0  0  0  0
    2.5488   -2.6878   -1.9955 H   0  0  0  0  0
    3.8844   -2.6009   -0.8125 H   0  0  0  0  0
    3.4164    0.6048   -2.2321 H   0  0  0  0  0
    2.2970    2.5133   -1.1384 H   0  0  0  0  0
    0.8694    2.1466    0.8564 H   0  0  0  0  0
    0.5534   -0.1202    1.7587 H   0  0  0  0  0
   -0.4029   -2.2006    0.9392 H   0  0  0  0  0
    0.5544   -2.5361    2.4145 H   0  0  0  0  0
    0.2113   -4.3839   -0.0032 H   0  0  0  0  0
   -1.8775   -4.1905    1.4484 H   0  0  0  0  0
   -0.9234   -4.7565    2.8167 H   0  0  0  0  0
   -1.6652   -6.2408    0.2668 H   0  0  0  0  0
   -1.9802   -6.7060    1.9450 H   0  0  0  0  0
    2.3825   -4.7231    1.0909 H   0  0  0  0  0
    1.6134   -4.8727    2.6785 H   0  0  0  0  0
    3.4095   -6.9171    1.4558 H   0  0  0  0  0
    3.2067   -9.2961    1.0685 H   0  0  0  0  0
   -1.0863   -8.9145    0.8681 H   0  0  0  0  0
   -0.1106  -11.0837    1.0401 H   0  0  0  0  0
    1.4960  -10.3582   -1.4129 H   0  0  0  0  0
   -0.0925  -11.1089   -1.2930 H   0  0  0  0  0
    0.8264  -13.2494   -0.7464 H   0  0  0  0  0
    1.9856  -12.6603   -1.9483 H   0  0  0  0  0
    1.3385  -12.4757    1.8854 H   0  0  0  0  0
    2.5796  -11.2561    2.0220 H   0  0  0  0  0
    3.6529  -10.6663   -0.6984 H   0  0  0  0  0
    4.3722  -12.2069   -1.1648 H   0  0  0  0  0
    7.3277  -12.2534   -0.6222 H   0  0  0  0  0
    6.5398   -8.7271   -0.0729 H   0  0  0  0  0
    2.2764  -14.2898    0.9536 H   0  0  0  0  0
    3.7638  -13.7042    1.2671 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 12 45  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
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 15 47  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
 19 50  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
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 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 31  1  0  0  0
 23 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
BDBM65105

>  <PubChem CID>
131953612

>  <Formula>
C24H32NO5P

>  <Molecular Weight>
445.496000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1OCC2CCC3=C(C2)C=CC(=C3)C4CCC(C4)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CC1=CC=CC=C1OC[C@H]2CCC3=C(C2)C=CC(=C3)[C@H]4CC[C@@](C4)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C24H32NO5P/c1-17-4-2-3-5-23(17)29-15-18-6-7-20-13-21(9-8-19(20)12-18)22-10-11-24(25,14-22)16-30-31(26,27)28/h2-5,8-9,13,18,22H,6-7,10-12,14-16,25H2,1H3,(H2,26,27,28)/t18-,22-,24+/m0/s1

>  <InChI Key>
AEIHCANYZUEHOR-JKFKMHIGSA-N

