
 CHEMBL3815043

 87 88  0  0  0  0  0  0  0  0999 V2000
   10.3586    3.8438   13.4089 C   0  0  0  0  0
    9.8801    4.3509   12.0582 C   0  0  0  0  0
   10.9665    4.2175   10.9911 C   0  0  0  0  0
   10.4803    4.7444    9.6406 C   0  0  0  0  0
   11.5593    4.6118    8.5646 C   0  0  0  0  0
   11.0768    5.1850    7.2316 C   0  0  0  0  0
   12.1571    5.0891    6.1536 C   0  0  0  0  0
   11.6956    5.7545    4.8563 C   0  0  0  0  0
   12.7941    5.7344    3.7932 C   0  0  0  0  0
   12.3761    6.5305    2.5587 C   0  0  0  0  0
   13.4993    6.6037    1.5288 C   0  0  0  0  0
   13.0856    7.4449    0.4418 O   0  0  0  0  0
   13.8268    8.5977    0.4081 C   0  0  0  0  0
   13.3277    9.7215    1.0678 C   0  0  0  0  0
   14.0442   10.9159    1.0420 C   0  0  0  0  0
   15.2472   10.9884    0.3421 C   0  0  0  0  0
   15.7293    9.8707   -0.3438 C   0  0  0  0  0
   15.0210    8.6602   -0.3251 C   0  0  0  0  0
   15.5285    7.4793   -1.1146 C   0  0  0  0  0
   14.7502    7.2958   -2.4088 C   0  0  0  0  0
   15.2116    6.0533   -3.1141 C   0  0  0  0  0
   16.0242    6.0436   -4.0284 O   0  0  0  0  0
   14.6208    4.9519   -2.5754 O   0  0  0  0  0
   14.9079    3.7228   -3.2493 C   0  0  0  0  0
   14.6197    2.6007   -2.2858 C   0  0  0  0  0
   14.0676    1.4523   -2.7071 C   0  0  0  0  0
   13.7158    1.1936   -4.1438 C   0  0  0  0  0
   14.2287    2.1913   -5.0339 O   0  0  0  0  0
   14.0805    3.5439   -4.5512 C   0  0  0  0  0
   12.5951    3.9332   -4.4361 C   0  0  0  0  0
   12.4265    5.3350   -4.3029 O   0  0  0  0  0
   11.0284    5.8296   -3.6944 P   0  0  0  0  0
    9.8031    5.2071   -4.2772 O   0  0  0  0  0
   11.1825    5.5171   -2.1319 O   0  0  0  0  0
   11.0989    7.4296   -3.7523 O   0  0  0  0  0
    9.9059    8.1395   -3.4566 C   0  0  0  0  0
   10.0948    9.6347   -3.7162 C   0  0  0  0  0
   10.1706    9.8680   -5.2288 C   0  0  0  0  0
   11.1648    9.8076   -5.9314 O   0  0  0  0  0
    8.9662   10.1359   -5.7885 O   0  0  0  0  0
    8.9692   10.4126   -3.1306 N   0  0  0  0  0
    9.5632    3.9438   14.1542 H   0  0  0  0  0
   11.2246    4.4151   13.7579 H   0  0  0  0  0
   10.6421    2.7879   13.3539 H   0  0  0  0  0
    9.5796    5.4008   12.1549 H   0  0  0  0  0
    8.9908    3.7857   11.7560 H   0  0  0  0  0
   11.2594    3.1652   10.8928 H   0  0  0  0  0
   11.8586    4.7740   11.3030 H   0  0  0  0  0
   10.1919    5.7978    9.7429 H   0  0  0  0  0
    9.5843    4.1931    9.3305 H   0  0  0  0  0
   11.8287    3.5564    8.4380 H   0  0  0  0  0
   12.4646    5.1414    8.8856 H   0  0  0  0  0
   10.7916    6.2350    7.3709 H   0  0  0  0  0
   10.1794    4.6482    6.9008 H   0  0  0  0  0
   12.4026    4.0371    5.9653 H   0  0  0  0  0
   13.0728    5.5771    6.5091 H   0  0  0  0  0
   11.4098    6.7928    5.0651 H   0  0  0  0  0
   10.8028    5.2450    4.4740 H   0  0  0  0  0
   13.0207    4.6992    3.5113 H   0  0  0  0  0
   13.7128    6.1653    4.2094 H   0  0  0  0  0
   12.0837    7.5453    2.8528 H   0  0  0  0  0
   11.4864    6.0840    2.0978 H   0  0  0  0  0
   13.6872    5.6063    1.1148 H   0  0  0  0  0
   14.4340    6.9437    1.9955 H   0  0  0  0  0
   12.3818    9.6674    1.5980 H   0  0  0  0  0
   13.6615   11.7906    1.5609 H   0  0  0  0  0
   15.8053   11.9210    0.3178 H   0  0  0  0  0
   16.6593    9.9553   -0.9022 H   0  0  0  0  0
   15.4815    6.5754   -0.4951 H   0  0  0  0  0
   16.5952    7.6103   -1.3399 H   0  0  0  0  0
   14.8976    8.1495   -3.0812 H   0  0  0  0  0
   13.6699    7.2237   -2.2417 H   0  0  0  0  0
   15.9814    3.6552   -3.4738 H   0  0  0  0  0
   14.8866    2.7376   -1.2427 H   0  0  0  0  0
   13.8627    0.6569   -1.9965 H   0  0  0  0  0
   14.1405    0.2348   -4.4569 H   0  0  0  0  0
   12.6293    1.1268   -4.2641 H   0  0  0  0  0
   14.5233    4.1951   -5.3147 H   0  0  0  0  0
   12.1184    3.4213   -3.5931 H   0  0  0  0  0
   12.0643    3.6131   -5.3403 H   0  0  0  0  0
   10.3239    5.5332   -1.6744 H   0  0  0  0  0
    9.6674    7.9670   -2.4009 H   0  0  0  0  0
    9.0845    7.7413   -4.0637 H   0  0  0  0  0
   11.0314    9.9954   -3.2778 H   0  0  0  0  0
    9.1754   10.2223   -6.7435 H   0  0  0  0  0
    8.1499   10.2463   -3.7251 H   0  0  0  0  0
    9.1710   11.4051   -3.2629 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  2  3  1  0  0  0
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  2 46  1  0  0  0
  3  4  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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 41 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3815043

>  <PubChem CID>
127048655

>  <Formula>
C29H46NO10P

>  <Molecular Weight>
599.658000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3R)-3-[3-(2-undecoxyphenyl)propanoyloxy]-3,6-dihydro-2H-pyran-2-yl]methoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC2C=CCOC2COP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)O[C@@H]2C=CCO[C@@H]2COP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C29H46NO10P/c1-2-3-4-5-6-7-8-9-12-19-36-25-15-11-10-14-23(25)17-18-28(31)40-26-16-13-20-37-27(26)22-39-41(34,35)38-21-24(30)29(32)33/h10-11,13-16,24,26-27H,2-9,12,17-22,30H2,1H3,(H,32,33)(H,34,35)/t24-,26+,27+/m0/s1

>  <InChI Key>
NVYUCSAJWHDWDM-WYMJOSIYSA-N

