
 BDBM65262

 63 66  0  0  0  0  0  0  0  0999 V2000
   -2.4103    0.6372   -0.3900 C   0  0  0  0  0
   -1.1941    1.4585    0.0273 C   0  0  0  0  0
    0.1030    0.6912   -0.0539 C   0  0  0  0  0
    0.1233   -0.7088   -0.1405 C   0  0  0  0  0
   -1.1509   -1.5123   -0.2051 C   0  0  0  0  0
   -2.3855   -0.7367    0.2779 C   0  0  0  0  0
   -3.5956   -1.4177   -0.0816 O   0  0  0  0  0
   -3.8871   -2.5142    0.7854 C   0  0  0  0  0
   -5.1712   -3.2005    0.3345 C   0  0  0  0  0
   -5.4071   -4.3235    1.1793 O   0  0  0  0  0
   -6.6132   -5.0058    0.8307 C   0  0  0  0  0
   -6.7952   -6.1215    1.8144 C   0  0  0  0  0
   -7.6058   -6.0796    2.8548 N   0  0  0  0  0
   -7.5157   -7.2609    3.5639 C   0  0  0  0  0
   -6.6580   -8.2048    3.0431 C   0  0  0  0  0
   -5.9245   -7.5968    1.6201 S   0  0  0  0  0
    1.3540   -1.3732   -0.2139 C   0  0  0  0  0
    2.5551   -0.6629   -0.1559 C   0  0  0  0  0
    2.5546    0.7291   -0.0176 C   0  0  0  0  0
    1.3174    1.3930    0.0189 C   0  0  0  0  0
    3.8262    1.5389    0.0573 C   0  0  0  0  0
    4.9735    0.9481    0.8805 C   0  0  0  0  0
    6.1532    1.8097    0.4487 C   0  0  0  0  0
    5.9772    1.9440   -1.0783 C   0  0  0  0  0
    4.4519    1.8137   -1.3205 C   0  0  0  0  0
    6.7305    0.8199   -1.8366 C   0  0  0  0  0
    8.1196    0.8480   -1.5349 O   0  0  0  0  0
    9.0652   -0.0531   -2.4482 P   0  0  0  0  0
    8.7089   -1.4943   -2.5624 O   0  0  0  0  0
    9.1904    0.7497   -3.8197 O   0  0  0  0  0
   10.5228    0.1694   -1.8369 O   0  0  0  0  0
    6.4730    3.2574   -1.5199 N   0  0  0  0  0
   -3.3319    1.1724   -0.1308 H   0  0  0  0  0
   -2.4328    0.5170   -1.4816 H   0  0  0  0  0
   -1.3245    1.7964    1.0631 H   0  0  0  0  0
   -1.1374    2.3509   -0.6075 H   0  0  0  0  0
   -1.3057   -1.8477   -1.2391 H   0  0  0  0  0
   -1.0353   -2.4182    0.4016 H   0  0  0  0  0
   -2.3530   -0.5970    1.3670 H   0  0  0  0  0
   -4.0042   -2.1548    1.8151 H   0  0  0  0  0
   -3.0684   -3.2418    0.7783 H   0  0  0  0  0
   -5.0749   -3.5275   -0.7074 H   0  0  0  0  0
   -6.0101   -2.4971    0.3911 H   0  0  0  0  0
   -6.5447   -5.3900   -0.1936 H   0  0  0  0  0
   -7.4623   -4.3155    0.8951 H   0  0  0  0  0
   -8.1056   -7.3837    4.4644 H   0  0  0  0  0
   -6.4327   -9.1912    3.4212 H   0  0  0  0  0
    1.3852   -2.4567   -0.3128 H   0  0  0  0  0
    3.4851   -1.2208   -0.2236 H   0  0  0  0  0
    1.2936    2.4782    0.1089 H   0  0  0  0  0
    3.5842    2.5103    0.5141 H   0  0  0  0  0
    5.1748   -0.1009    0.6405 H   0  0  0  0  0
    4.7860    1.0155    1.9569 H   0  0  0  0  0
    6.0773    2.7858    0.9467 H   0  0  0  0  0
    7.1101    1.3697    0.7467 H   0  0  0  0  0
    4.0123    2.7233   -1.7499 H   0  0  0  0  0
    4.2347    1.0085   -2.0341 H   0  0  0  0  0
    6.5914    0.9374   -2.9186 H   0  0  0  0  0
    6.3416   -0.1651   -1.5543 H   0  0  0  0  0
    9.6389    1.6003   -3.6653 H   0  0  0  0  0
   10.7096   -0.5076   -1.1608 H   0  0  0  0  0
    5.9778    4.0007   -1.0286 H   0  0  0  0  0
    6.2715    3.3898   -2.5103 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 16  1  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
 24 32  1  0  0  0
 24 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
BDBM65262

>  <PubChem CID>
131953724

>  <Formula>
C22H31N2O6PS

>  <Molecular Weight>
482.532000

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

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2=C(CC1OCCOCC3=NC=CS3)C=CC(=C2)C4CCC(C4)(COP(=O)(O)O)N

>  <Isomeric SMILES>
C1CC2=C(C[C@H]1OCCOCC3=NC=CS3)C=CC(=C2)[C@@H]4CC[C@](C4)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C22H31N2O6PS/c23-22(15-30-31(25,26)27)6-5-19(13-22)17-1-2-18-12-20(4-3-16(18)11-17)29-9-8-28-14-21-24-7-10-32-21/h1-2,7,10-11,19-20H,3-6,8-9,12-15,23H2,(H2,25,26,27)/t19-,20+,22+/m1/s1

>  <InChI Key>
ALVZDODQAUXQPT-URVUXULASA-N

