
 CHEMBL1160088

 95 95  0  0  0  0  0  0  0  0999 V2000
    0.0847    1.1228    0.2631 C   0  0  0  0  0
    1.5953    1.0737    0.4268 C   0  0  0  0  0
    2.2302    2.4427    0.1839 C   0  0  0  0  0
    3.7501    2.3848    0.3423 C   0  0  0  0  0
    4.3878    3.7560    0.1130 C   0  0  0  0  0
    5.9085    3.6896    0.2593 C   0  0  0  0  0
    6.5519    5.0601    0.0430 C   0  0  0  0  0
    8.0733    4.9802    0.1722 C   0  0  0  0  0
    8.7273    6.3474   -0.0339 C   0  0  0  0  0
   10.2489    6.2480    0.0765 C   0  0  0  0  0
   10.9194    7.6091   -0.1162 C   0  0  0  0  0
   12.4399    7.4852   -0.0156 C   0  0  0  0  0
   13.1317    8.8389   -0.1809 C   0  0  0  0  0
   14.6491    8.6898   -0.0655 C   0  0  0  0  0
   15.3609   10.0350   -0.1806 C   0  0  0  0  0
   16.8678    9.8759   -0.0155 C   0  0  0  0  0
   17.4699   11.1685   -0.0723 O   0  0  0  0  0
   18.8724   11.1010    0.1808 C   0  0  0  0  0
   19.4885   12.5040    0.1644 C   0  0  0  0  0
   18.8487   13.3856    1.2447 C   0  0  0  0  0
   19.3964   14.6972    1.1712 O   0  0  0  0  0
   19.1801   15.6532    2.4425 P   0  0  0  0  0
   17.7630   15.8003    2.8957 O   0  0  0  0  0
   20.1392   14.9604    3.5285 O   0  0  0  0  0
   19.9871   16.9956    2.0926 O   0  0  0  0  0
   19.6422   17.8541    1.0879 C   0  0  0  0  0
   20.6801   18.6022    0.5357 C   0  0  0  0  0
   20.4170   19.5104   -0.4872 C   0  0  0  0  0
   19.1111   19.6835   -0.9466 C   0  0  0  0  0
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   18.3361   18.0234    0.6286 C   0  0  0  0  0
   16.6391   19.1325   -0.8993 C   0  0  0  0  0
   15.8174   20.0001   -0.0330 N   0  0  0  0  0
   15.1187   19.2973    1.0462 C   0  0  0  0  0
   15.6852   21.3832   -0.2521 C   0  0  0  0  0
   16.1580   22.1804   -1.6564 S   0  0  0  0  0
   15.0856   22.0511    0.8022 N   0  0  0  0  0
   14.6992   23.4506    0.8188 C   0  0  0  0  0
   20.8979   12.3579    0.4272 O   0  0  0  0  0
   21.6991   13.2087   -0.3838 C   0  0  0  0  0
   -0.3484    0.1343    0.4450 H   0  0  0  0  0
   -0.1900    1.4329   -0.7502 H   0  0  0  0  0
   -0.3641    1.8262    0.9717 H   0  0  0  0  0
    2.0094    0.3408   -0.2754 H   0  0  0  0  0
    1.8362    0.7260    1.4382 H   0  0  0  0  0
    1.8139    3.1713    0.8902 H   0  0  0  0  0
    1.9792    2.7910   -0.8254 H   0  0  0  0  0
    4.1658    1.6622   -0.3705 H   0  0  0  0  0
    4.0016    2.0274    1.3484 H   0  0  0  0  0
    3.9797    4.4763    0.8324 H   0  0  0  0  0
    4.1308    4.1187   -0.8897 H   0  0  0  0  0
    6.3152    2.9742   -0.4660 H   0  0  0  0  0
    6.1657    3.3177    1.2586 H   0  0  0  0  0
    6.1564    5.7724    0.7771 H   0  0  0  0  0
    6.2870    5.4389   -0.9516 H   0  0  0  0  0
    8.4664    4.2704   -0.5660 H   0  0  0  0  0
    8.3379    4.5934    1.1640 H   0  0  0  0  0
    8.3480    7.0535    0.7146 H   0  0  0  0  0
    8.4549    6.7421   -1.0201 H   0  0  0  0  0
   10.6251    5.5443   -0.6762 H   0  0  0  0  0
   10.5193    5.8432    1.0595 H   0  0  0  0  0
   10.5544    8.3102    0.6440 H   0  0  0  0  0
   10.6469    8.0208   -1.0955 H   0  0  0  0  0
   12.8027    6.7920   -0.7845 H   0  0  0  0  0
   12.7074    7.0551    0.9574 H   0  0  0  0  0
   12.7694    9.5329    0.5871 H   0  0  0  0  0
   12.8755    9.2705   -1.1560 H   0  0  0  0  0
   15.0127    8.0140   -0.8492 H   0  0  0  0  0
   14.8970    8.2278    0.8982 H   0  0  0  0  0
   14.9845   10.7310    0.5795 H   0  0  0  0  0
   15.1453   10.5014   -1.1499 H   0  0  0  0  0
   17.2759    9.2493   -0.8168 H   0  0  0  0  0
   17.0909    9.4096    0.9513 H   0  0  0  0  0
   19.3552   10.4810   -0.5849 H   0  0  0  0  0
   19.0572   10.6233    1.1515 H   0  0  0  0  0
   19.3247   12.9617   -0.8201 H   0  0  0  0  0
   19.0497   12.9684    2.2367 H   0  0  0  0  0
   17.7649   13.4632    1.1042 H   0  0  0  0  0
   21.0365   14.8282    3.1755 H   0  0  0  0  0
   21.6974   18.4762    0.8965 H   0  0  0  0  0
   21.2269   20.0881   -0.9247 H   0  0  0  0  0
   18.9228   20.4014   -1.7425 H   0  0  0  0  0
   17.5173   17.4583    1.0635 H   0  0  0  0  0
   16.1516   18.1529   -0.9832 H   0  0  0  0  0
   16.6659   19.5142   -1.9241 H   0  0  0  0  0
   15.8340   19.0478    1.8338 H   0  0  0  0  0
   14.6726   18.3800    0.6488 H   0  0  0  0  0
   14.3034   19.8852    1.4750 H   0  0  0  0  0
   15.2760   21.6557    1.7119 H   0  0  0  0  0
   15.5953   24.0755    0.8334 H   0  0  0  0  0
   14.1113   23.6307    1.7223 H   0  0  0  0  0
   14.0907   23.6825   -0.0593 H   0  0  0  0  0
   22.7471   13.0416   -0.1206 H   0  0  0  0  0
   21.4634   14.2612   -0.2083 H   0  0  0  0  0
   21.5649   12.9628   -1.4415 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 42  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1160088

>  <PubChem CID>
14992398

>  <Formula>
C30H55N2O6PS

>  <Molecular Weight>
602.812000

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

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
2

>  <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)

>  <InChI Key>
BKVKNCLEONYSIM-UHFFFAOYSA-N

