
 BDBM65164

 65 67  0  0  0  0  0  0  0  0999 V2000
    3.6599   -1.5592    0.0076 C   0  0  0  0  0
    3.4219   -0.2685   -0.7607 C   0  0  0  0  0
    4.3267    0.8565   -0.2564 C   0  0  0  0  0
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    6.7238    3.0596   -0.9348 S   0  0  0  0  0
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    9.5119    3.3061    0.8408 C   0  0  0  0  0
   11.0303    3.2187    0.7064 C   0  0  0  0  0
   11.7185    4.5527    0.8502 C   0  0  0  0  0
   11.0150    5.7589    0.7131 C   0  0  0  0  0
    9.5223    5.7814    0.4856 C   0  0  0  0  0
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   13.0871    6.9784    1.0657 C   0  0  0  0  0
   13.8087    5.7826    1.1839 C   0  0  0  0  0
   13.1077    4.5759    1.0638 C   0  0  0  0  0
   15.3052    5.8463    1.3798 C   0  0  0  0  0
   15.9756    4.6936    2.1337 C   0  0  0  0  0
   17.4487    4.9090    1.8133 C   0  0  0  0  0
   17.4567    5.2749    0.3180 C   0  0  0  0  0
   16.0688    5.9084    0.0455 C   0  0  0  0  0
   17.6709    4.0163   -0.5584 C   0  0  0  0  0
   17.6136    4.3712   -1.9378 O   0  0  0  0  0
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   18.9837    2.3224   -2.8775 O   0  0  0  0  0
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   18.5414    6.2297    0.0463 N   0  0  0  0  0
    3.0083   -2.3522   -0.3718 H   0  0  0  0  0
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    4.6972   -1.8929   -0.0982 H   0  0  0  0  0
    2.3705    0.0236   -0.6587 H   0  0  0  0  0
    3.6086   -0.4461   -1.8263 H   0  0  0  0  0
    5.3710    0.5355   -0.3387 H   0  0  0  0  0
    4.1280    1.0378    0.8070 H   0  0  0  0  0
    3.0466    2.4412   -0.9433 H   0  0  0  0  0
    4.2697    1.9755   -2.1156 H   0  0  0  0  0
    4.8320    3.4550    0.5192 H   0  0  0  0  0
    4.6394    4.2389   -1.0611 H   0  0  0  0  0
    7.0403    4.5015    0.9803 H   0  0  0  0  0
    7.0802    5.3979   -0.5516 H   0  0  0  0  0
    9.3223    4.3039   -1.0639 H   0  0  0  0  0
    9.0845    2.3368    0.5641 H   0  0  0  0  0
    9.2417    3.4832    1.8904 H   0  0  0  0  0
   11.2840    2.8088   -0.2792 H   0  0  0  0  0
   11.4095    2.5215    1.4632 H   0  0  0  0  0
    9.0415    6.0445    1.4368 H   0  0  0  0  0
    9.2775    6.5708   -0.2365 H   0  0  0  0  0
   11.1796    7.9147    0.7545 H   0  0  0  0  0
   13.5972    7.9364    1.1449 H   0  0  0  0  0
   13.6314    3.6256    1.1237 H   0  0  0  0  0
   15.5306    6.7631    1.9454 H   0  0  0  0  0
   15.6666    3.7088    1.7698 H   0  0  0  0  0
   15.7765    4.7329    3.2092 H   0  0  0  0  0
   17.8281    5.7355    2.4288 H   0  0  0  0  0
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   16.8972    3.2673   -0.3541 H   0  0  0  0  0
   18.6472    3.5623   -0.3502 H   0  0  0  0  0
   15.6716    2.9491   -3.3371 H   0  0  0  0  0
   18.5491    4.0590   -4.7535 H   0  0  0  0  0
   18.3464    7.1219    0.4980 H   0  0  0  0  0
   18.5594    6.4162   -0.9585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
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 29 65  1  0  0  0
M  END

>  <Chemical Name>
BDBM65164

>  <PubChem CID>
131953652

>  <Formula>
C22H36NO4PS

>  <Molecular Weight>
441.567000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCSCC1CCC2=C(C1)C=CC(=C2)C3CCC(C3)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCSC[C@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C22H36NO4PS/c1-2-3-4-11-29-15-17-5-6-19-13-20(8-7-18(19)12-17)21-9-10-22(23,14-21)16-27-28(24,25)26/h7-8,13,17,21H,2-6,9-12,14-16,23H2,1H3,(H2,24,25,26)/t17-,21-,22+/m0/s1

>  <InChI Key>
ABATVTGAIOTFKP-BULFRSBZSA-N

