
 BDBM50006101

 94 94  0  0  0  0  0  0  0  0999 V2000
    0.2177    0.6359    0.4701 C   0  0  0  0  0
    1.7236    0.6424    0.6774 C   0  0  0  0  0
    2.3275    2.0099    0.3589 C   0  0  0  0  0
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   19.2673   14.5963    0.7762 O   0  0  0  0  0
   19.2012   15.6993    1.9692 P   0  0  0  0  0
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   14.7926   18.5213   -1.2103 N   0  0  0  0  0
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   14.2849   19.6297   -1.9067 C   0  0  0  0  0
   14.2989   19.8014   -3.5811 S   0  0  0  0  0
   13.7223   20.5855   -1.0779 N   0  0  0  0  0
   13.0336   21.7888   -1.5019 C   0  0  0  0  0
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    2.0966    2.2817   -0.6783 H   0  0  0  0  0
    4.2988    1.2497   -0.0874 H   0  0  0  0  0
    4.0745    1.7263    1.5970 H   0  0  0  0  0
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    4.2151    3.6626   -0.7760 H   0  0  0  0  0
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    6.2028    3.0681    1.4805 H   0  0  0  0  0
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    6.3444    5.0324   -0.8694 H   0  0  0  0  0
    8.5359    3.9503   -0.3288 H   0  0  0  0  0
    8.3384    4.3908    1.3683 H   0  0  0  0  0
    8.3062    6.8146    0.7405 H   0  0  0  0  0
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   10.6721    5.2605   -0.4361 H   0  0  0  0  0
   10.4830    5.6838    1.2661 H   0  0  0  0  0
   10.4857    8.1166    0.6625 H   0  0  0  0  0
   10.6778    7.6935   -1.0414 H   0  0  0  0  0
   12.8321    6.5324   -0.5132 H   0  0  0  0  0
   12.6374    6.9405    1.1920 H   0  0  0  0  0
   12.6852    9.3814    0.6090 H   0  0  0  0  0
   12.8984    8.9661   -1.0944 H   0  0  0  0  0
   15.0218    7.7600   -0.5359 H   0  0  0  0  0
   14.8043    8.1617    1.1680 H   0  0  0  0  0
   14.9071   10.6147    0.5879 H   0  0  0  0  0
   15.1497   10.2035   -1.0980 H   0  0  0  0  0
   17.2532    8.9771   -0.5120 H   0  0  0  0  0
   16.9997    9.3888    1.2058 H   0  0  0  0  0
   19.2940   10.2293   -0.5141 H   0  0  0  0  0
   19.0331   10.5343    1.2064 H   0  0  0  0  0
   19.2224   12.7235   -0.9347 H   0  0  0  0  0
   19.4896   13.0231    2.0999 H   0  0  0  0  0
   17.9060   13.1736    1.2922 H   0  0  0  0  0
   20.8868   18.4197   -0.6005 H   0  0  0  0  0
   19.9376   19.3589   -2.6947 H   0  0  0  0  0
   17.5605   18.9726   -3.2619 H   0  0  0  0  0
   17.0931   16.6628    0.3443 H   0  0  0  0  0
   15.4092   16.5336   -1.4909 H   0  0  0  0  0
   15.5870   17.5072   -2.9162 H   0  0  0  0  0
   15.3540   18.5777    0.8096 H   0  0  0  0  0
   14.3173   17.1947    0.3464 H   0  0  0  0  0
   13.6069   18.7890    0.5419 H   0  0  0  0  0
   14.1512   20.6392   -0.1639 H   0  0  0  0  0
   13.7544   22.4880   -1.9340 H   0  0  0  0  0
   12.5655   22.2418   -0.6240 H   0  0  0  0  0
   12.2610   21.5440   -2.2360 H   0  0  0  0  0
   22.7110   12.9688   -0.2975 H   0  0  0  0  0
   21.6913   13.8442    0.8453 H   0  0  0  0  0
   21.3150   13.8686   -0.9178 H   0  0  0  0  0
  1  2  1  0  0  0
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  4  5  1  0  0  0
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  7  8  1  0  0  0
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 30 31  2  0  0  0
 30 32  1  0  0  0
 31 82  1  0  0  0
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 33 35  1  0  0  0
 33 34  1  0  0  0
 34 85  1  0  0  0
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 34 87  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
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 39 40  1  0  0  0
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 40 94  1  0  0  0
M  CHG  1  24  -1
M  END

>  <Chemical Name>
BDBM50006101

>  <PubChem CID>
44290597

>  <Formula>
C30H54N2O6PS-

>  <Molecular Weight>
601.804000

>  <IUPAC Name>
(3-hexadecoxy-2-methoxypropyl) [3-[[methyl(methylcarbamothioyl)amino]methyl]phenyl] phosphate

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC1=CC=CC(=C1)CN(C)C(=S)NC)OC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC1=CC=CC(=C1)CN(C)C(=S)NC)OC

>  <InChI Std. ID>
InChI=1S/C30H55N2O6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-36-25-29(35-4)26-37-39(33,34)38-28-21-19-20-27(23-28)24-32(3)30(40)31-2/h19-21,23,29H,5-18,22,24-26H2,1-4H3,(H,31,40)(H,33,34)/p-1

>  <InChI Key>
BKVKNCLEONYSIM-UHFFFAOYSA-M

