
 BDBM65063

 68 70  0  0  0  0  0  0  0  0999 V2000
    3.3936   -1.7598   -3.6917 C   0  0  0  0  0
    4.0975   -1.1823   -2.4742 C   0  0  0  0  0
    4.8164    0.1238   -2.8103 C   0  0  0  0  0
    5.5299    0.6977   -1.5850 C   0  0  0  0  0
    6.2302    2.0158   -1.9177 C   0  0  0  0  0
    6.9405    2.5943   -0.6956 C   0  0  0  0  0
    7.6003    3.9312   -1.0144 C   0  0  0  0  0
    8.2155    4.4235    0.1754 O   0  0  0  0  0
    8.8410    5.7018    0.0021 C   0  0  0  0  0
    9.7904    5.9096    1.1813 C   0  0  0  0  0
   10.5565    7.2202    1.0336 C   0  0  0  0  0
    9.6686    8.3930    0.6952 C   0  0  0  0  0
    8.3813    8.2048    0.1683 C   0  0  0  0  0
    7.7969    6.8278   -0.0190 C   0  0  0  0  0
    7.6008    9.3232   -0.1472 C   0  0  0  0  0
    8.1006   10.6126    0.0343 C   0  0  0  0  0
    9.3880   10.8214    0.5460 C   0  0  0  0  0
   10.1664    9.6982    0.8596 C   0  0  0  0  0
    9.8867   12.2374    0.7013 C   0  0  0  0  0
   10.8084   12.5311    1.8858 C   0  0  0  0  0
   11.3199   13.9287    1.5565 C   0  0  0  0  0
   11.5519   13.9101    0.0268 C   0  0  0  0  0
   10.7085   12.7213   -0.5005 C   0  0  0  0  0
   13.0472   13.6990   -0.3173 C   0  0  0  0  0
   13.8470   14.7275    0.2515 O   0  0  0  0  0
   15.3942   14.7216   -0.1312 P   0  0  0  0  0
   16.1369   13.4512    0.0933 O   0  0  0  0  0
   15.4473   15.3148   -1.6098 O   0  0  0  0  0
   16.0029   15.9410    0.7002 O   0  0  0  0  0
   11.0771   15.1799   -0.5495 N   0  0  0  0  0
    2.8827   -2.6911   -3.4279 H   0  0  0  0  0
    4.1089   -1.9793   -4.4908 H   0  0  0  0  0
    2.6464   -1.0611   -4.0814 H   0  0  0  0  0
    4.8166   -1.9163   -2.0926 H   0  0  0  0  0
    3.3601   -1.0078   -1.6820 H   0  0  0  0  0
    4.0912    0.8542   -3.1896 H   0  0  0  0  0
    5.5456   -0.0526   -3.6106 H   0  0  0  0  0
    6.2652   -0.0267   -1.2144 H   0  0  0  0  0
    4.8029    0.8617   -0.7803 H   0  0  0  0  0
    5.4922    2.7374   -2.2889 H   0  0  0  0  0
    6.9573    1.8545   -2.7228 H   0  0  0  0  0
    7.6981    1.8918   -0.3266 H   0  0  0  0  0
    6.2288    2.7300    0.1285 H   0  0  0  0  0
    6.8437    4.6382   -1.3690 H   0  0  0  0  0
    8.3619    3.8027   -1.7918 H   0  0  0  0  0
    9.4271    5.7002   -0.9269 H   0  0  0  0  0
   10.4927    5.0707    1.2576 H   0  0  0  0  0
    9.2194    5.9059    2.1198 H   0  0  0  0  0
   11.3033    7.1170    0.2365 H   0  0  0  0  0
   11.0948    7.4192    1.9681 H   0  0  0  0  0
    7.0512    6.6530    0.7676 H   0  0  0  0  0
    7.2563    6.7956   -0.9726 H   0  0  0  0  0
    6.5939    9.1949   -0.5386 H   0  0  0  0  0
    7.4686   11.4589   -0.2278 H   0  0  0  0  0
   11.1794    9.8210    1.2357 H   0  0  0  0  0
    9.0116   12.8961    0.8079 H   0  0  0  0  0
   11.6552   11.8387    1.9438 H   0  0  0  0  0
   10.2790   12.5001    2.8432 H   0  0  0  0  0
   10.5472   14.6579    1.8348 H   0  0  0  0  0
   12.2146   14.1778    2.1357 H   0  0  0  0  0
   10.0511   12.9984   -1.3342 H   0  0  0  0  0
   11.3578   11.9208   -0.8788 H   0  0  0  0  0
   13.1897   13.6907   -1.4048 H   0  0  0  0  0
   13.3956   12.7375    0.0772 H   0  0  0  0  0
   15.1530   16.2431   -1.6037 H   0  0  0  0  0
   16.3115   15.6316    1.5717 H   0  0  0  0  0
   10.0857   15.3068   -0.3492 H   0  0  0  0  0
   11.1613   15.1546   -1.5650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 55  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 30  1  0  0  0
 22 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
M  END

>  <Chemical Name>
BDBM65063

>  <PubChem CID>
131953582

>  <Formula>
C23H38NO5P

>  <Molecular Weight>
439.533000

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

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCOC1CCC2=C(C1)C=CC(=C2)C3CCC(C3)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCOC1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C23H38NO5P/c1-2-3-4-5-6-13-28-22-10-9-18-14-19(7-8-20(18)15-22)21-11-12-23(24,16-21)17-29-30(25,26)27/h7-8,14,21-22H,2-6,9-13,15-17,24H2,1H3,(H2,25,26,27)/t21-,22?,23+/m0/s1

>  <InChI Key>
AVZRHURHXCZSMH-OCESARCHSA-N

