
 CHEMBL181917

103104  0  0  0  0  0  0  0  0999 V2000
   14.7365   -1.8231   -9.3749 C   0  0  0  0  0
   13.6945   -0.7161   -9.3780 C   0  0  0  0  0
   13.7857    0.1416   -8.1166 C   0  0  0  0  0
   12.7340    1.2521   -8.1222 C   0  0  0  0  0
   12.8375    2.1187   -6.8671 C   0  0  0  0  0
   11.8014    3.2440   -6.8778 C   0  0  0  0  0
   11.9305    4.1188   -5.6307 C   0  0  0  0  0
   10.9493    5.2916   -5.6608 C   0  0  0  0  0
   11.1262    6.1535   -4.4439 C   0  0  0  0  0
   11.7375    7.3479   -4.4638 C   0  0  0  0  0
   11.9740    8.1871   -3.2419 C   0  0  0  0  0
   13.4489    8.1390   -2.8391 C   0  0  0  0  0
   13.7309    9.0309   -1.6306 C   0  0  0  0  0
   15.1970    8.9338   -1.2036 C   0  0  0  0  0
   15.5117    9.9268   -0.0855 C   0  0  0  0  0
   16.9920    9.8886    0.3064 C   0  0  0  0  0
   17.3621   11.0863    1.1789 C   0  0  0  0  0
   18.7840   11.5424    0.9446 C   0  0  0  0  0
   19.7141   11.0574    1.5878 O   0  0  0  0  0
   19.0784   12.4893    0.0102 N   0  0  0  0  0
   18.2789   13.1926   -1.0105 C   0  0  0  0  0
   17.8708   12.2468   -2.1571 C   0  0  0  0  0
   17.3465   12.9132   -3.4047 C   0  0  0  0  0
   18.2126   13.5779   -4.2831 C   0  0  0  0  0
   17.7214   14.1500   -5.4588 C   0  0  0  0  0
   16.3619   14.0759   -5.7520 C   0  0  0  0  0
   15.4949   13.3961   -4.9003 C   0  0  0  0  0
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   15.9350   14.6091   -6.9373 O   0  0  0  0  0
   14.9691   15.6582   -6.7633 C   0  0  0  0  0
   15.6415   16.9948   -6.5137 C   0  0  0  0  0
   15.5710   17.4557   -5.2304 N   0  0  0  0  0
   16.1966   18.6201   -4.9528 C   0  0  0  0  0
   16.8871   19.3791   -5.8823 C   0  0  0  0  0
   16.9035   18.9109   -7.1984 C   0  0  0  0  0
   16.3167   17.6816   -7.5365 C   0  0  0  0  0
   16.3761   17.1569   -8.9436 C   0  0  0  0  0
   17.5975   19.6499   -8.1253 O   0  0  0  0  0
   16.7244   20.3336   -9.0262 C   0  0  0  0  0
   17.5417   20.6628   -5.4795 C   0  0  0  0  0
   17.0986   13.9877   -0.4259 C   0  0  0  0  0
   16.9339   15.2050   -1.1400 O   0  0  0  0  0
   15.6915   16.1126   -0.7126 P   0  0  0  0  0
   14.3681   15.4416   -0.6053 O   0  0  0  0  0
   16.2099   16.8464    0.6083 O   0  0  0  0  0
   15.7258   17.3173   -1.7588 O   0  0  0  0  0
   14.6554   -2.4223  -10.2872 H   0  0  0  0  0
   14.5984   -2.4893   -8.5173 H   0  0  0  0  0
   15.7488   -1.4090   -9.3292 H   0  0  0  0  0
   12.6959   -1.1618   -9.4541 H   0  0  0  0  0
   13.8388   -0.0891  -10.2655 H   0  0  0  0  0
   14.7871    0.5838   -8.0454 H   0  0  0  0  0
   13.6483   -0.4902   -7.2305 H   0  0  0  0  0
   11.7320    0.8106   -8.1826 H   0  0  0  0  0
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   13.8445    2.5492   -6.8025 H   0  0  0  0  0
   12.6952    1.4957   -5.9758 H   0  0  0  0  0
   10.7918    2.8187   -6.9268 H   0  0  0  0  0
   11.9386    3.8594   -7.7752 H   0  0  0  0  0
   12.9572    4.5012   -5.5608 H   0  0  0  0  0
   11.7560    3.5089   -4.7352 H   0  0  0  0  0
    9.9169    4.9237   -5.6876 H   0  0  0  0  0
   11.0996    5.8795   -6.5745 H   0  0  0  0  0
   10.7574    5.7492   -3.5034 H   0  0  0  0  0
   12.1212    7.7422   -5.4030 H   0  0  0  0  0
   11.3497    7.8443   -2.4079 H   0  0  0  0  0
   11.6723    9.2182   -3.4608 H   0  0  0  0  0
   14.0756    8.4600   -3.6813 H   0  0  0  0  0
   13.7337    7.1051   -2.6055 H   0  0  0  0  0
   13.0856    8.7409   -0.7927 H   0  0  0  0  0
   13.4861   10.0698   -1.8839 H   0  0  0  0  0
   15.8414    9.1418   -2.0668 H   0  0  0  0  0
   15.4212    7.9136   -0.8701 H   0  0  0  0  0
   14.8942    9.7120    0.7948 H   0  0  0  0  0
   15.2417   10.9336   -0.4264 H   0  0  0  0  0
   17.6233    9.8461   -0.5873 H   0  0  0  0  0
   17.1987    8.9611    0.8549 H   0  0  0  0  0
   17.2693   10.8127    2.2378 H   0  0  0  0  0
   16.6791   11.9226    1.0406 H   0  0  0  0  0
   20.0802   12.6576   -0.0235 H   0  0  0  0  0
   18.9861   13.9225   -1.4279 H   0  0  0  0  0
   17.1123   11.5465   -1.8049 H   0  0  0  0  0
   18.7292   11.6241   -2.4435 H   0  0  0  0  0
   19.2772   13.6398   -4.0700 H   0  0  0  0  0
   18.3982   14.6537   -6.1434 H   0  0  0  0  0
   14.4443   13.2851   -5.1505 H   0  0  0  0  0
   15.2921   12.2997   -3.0710 H   0  0  0  0  0
   14.2480   15.4384   -5.9669 H   0  0  0  0  0
   14.3771   15.7157   -7.6843 H   0  0  0  0  0
   16.1276   18.9386   -3.9158 H   0  0  0  0  0
   16.3889   16.0652   -8.9813 H   0  0  0  0  0
   17.2909   17.4797   -9.4512 H   0  0  0  0  0
   15.5105   17.5157   -9.5100 H   0  0  0  0  0
   17.1776   21.3007   -9.2635 H   0  0  0  0  0
   15.7275   20.5153   -8.6086 H   0  0  0  0  0
   16.6414   19.7677   -9.9590 H   0  0  0  0  0
   16.9586   21.5135   -5.8447 H   0  0  0  0  0
   18.5594   20.7216   -5.8788 H   0  0  0  0  0
   17.6188   20.7443   -4.3896 H   0  0  0  0  0
   17.2873   14.2411    0.6229 H   0  0  0  0  0
   16.1684   13.4134   -0.4817 H   0  0  0  0  0
   16.9410   17.4539    0.3987 H   0  0  0  0  0
   15.3442   17.0364   -2.6171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
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  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
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 46103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181917

>  <PubChem CID>
44392797

>  <Formula>
C36H57N2O7P

>  <Molecular Weight>
660.833000

>  <IUPAC Name>
[(2S)-3-[4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=NC=C(C(=C2C)OC)C)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=NC=C(C(=C2C)OC)C)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C36H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(39)38-32(27-45-46(40,41)42)25-31-21-23-33(24-22-31)44-28-34-30(3)36(43-4)29(2)26-37-34/h12-13,21-24,26,32H,5-11,14-20,25,27-28H2,1-4H3,(H,38,39)(H2,40,41,42)/b13-12-/t32-/m0/s1

>  <InChI Key>
IXNPTKKSRPZDOX-YHNXONRQSA-N

