
 CHEMBL3577265

 86 86  0  0  0  0  0  0  0  0999 V2000
   14.2812    0.2621   11.2739 C   0  0  0  0  0
   13.5916    1.4028   10.5430 C   0  0  0  0  0
   14.0412    1.4882    9.0845 C   0  0  0  0  0
   13.3517    2.6448    8.3596 C   0  0  0  0  0
   13.7766    2.7181    6.8921 C   0  0  0  0  0
   13.1003    3.8902    6.1794 C   0  0  0  0  0
   13.4946    3.9496    4.7030 C   0  0  0  0  0
   12.8486    5.1482    4.0063 C   0  0  0  0  0
   13.2126    5.1934    2.5219 C   0  0  0  0  0
   12.6207    6.4280    1.8449 C   0  0  0  0  0
   12.9526    6.4641    0.3534 C   0  0  0  0  0
   12.3806    7.6247   -0.2613 O   0  0  0  0  0
   13.0991    8.7781   -0.1021 C   0  0  0  0  0
   12.3826    9.9060    0.2938 C   0  0  0  0  0
   13.0332   11.1294    0.4522 C   0  0  0  0  0
   14.4010   11.2314    0.1965 C   0  0  0  0  0
   15.1257   10.1105   -0.2265 C   0  0  0  0  0
   14.4602    8.8848   -0.3874 C   0  0  0  0  0
   16.5929   10.2230   -0.5559 C   0  0  0  0  0
   16.8104   10.4573   -2.0465 C   0  0  0  0  0
   18.2781   10.3548   -2.3816 C   0  0  0  0  0
   19.0099   11.3422   -2.3831 O   0  0  0  0  0
   18.8188    9.1294   -2.6435 N   0  0  0  0  0
   18.1429    7.8495   -2.7603 C   0  0  0  0  0
   17.5621    7.5764   -4.1545 C   0  0  0  0  0
   18.6574    7.3968   -5.2058 C   0  0  0  0  0
   18.0483    7.0523   -6.4490 O   0  0  0  0  0
   19.0603    6.8173   -7.6745 P   0  0  0  0  0
   20.0859    7.8813   -7.8736 O   0  0  0  0  0
   19.6508    5.3698   -7.3268 O   0  0  0  0  0
   18.1183    6.4901   -8.9297 O   0  0  0  0  0
   18.6521    6.6641  -10.2449 C   0  0  0  0  0
   19.4731    5.4222  -10.5898 C   0  0  0  0  0
   17.4758    6.8814  -11.2227 C   0  0  0  0  0
   16.8297    8.2388  -10.9108 C   0  0  0  0  0
   16.0268    8.4776  -10.0236 O   0  0  0  0  0
   17.2632    9.2362  -11.7171 O   0  0  0  0  0
   17.8896    6.8331  -12.6515 N   0  0  0  0  0
   16.7779    6.3767   -4.0942 O   0  0  0  0  0
   13.9394    0.2163   12.3126 H   0  0  0  0  0
   15.3672    0.3996   11.2794 H   0  0  0  0  0
   14.0584   -0.6993   10.8002 H   0  0  0  0  0
   13.8128    2.3453   11.0573 H   0  0  0  0  0
   12.5063    1.2551   10.5892 H   0  0  0  0  0
   13.8131    0.5447    8.5740 H   0  0  0  0  0
   15.1287    1.6243    9.0416 H   0  0  0  0  0
   13.5961    3.5892    8.8611 H   0  0  0  0  0
   12.2636    2.5196    8.4193 H   0  0  0  0  0
   13.5170    1.7798    6.3873 H   0  0  0  0  0
   14.8659    2.8294    6.8287 H   0  0  0  0  0
   13.3797    4.8288    6.6733 H   0  0  0  0  0
   12.0110    3.7930    6.2629 H   0  0  0  0  0
   13.1882    3.0226    4.2035 H   0  0  0  0  0
   14.5856    4.0194    4.6151 H   0  0  0  0  0
   13.1762    6.0741    4.4947 H   0  0  0  0  0
   11.7583    5.0946    4.1138 H   0  0  0  0  0
   12.8450    4.2869    2.0261 H   0  0  0  0  0
   14.3036    5.2041    2.4100 H   0  0  0  0  0
   12.9986    7.3343    2.3334 H   0  0  0  0  0
   11.5312    6.4491    1.9723 H   0  0  0  0  0
   12.4936    5.5976   -0.1369 H   0  0  0  0  0
   14.0299    6.3766    0.1792 H   0  0  0  0  0
   11.3159    9.8293    0.4854 H   0  0  0  0  0
   12.4723   12.0047    0.7689 H   0  0  0  0  0
   14.8944   12.1937    0.3165 H   0  0  0  0  0
   15.0098    8.0277   -0.7640 H   0  0  0  0  0
   17.1066    9.3152   -0.2155 H   0  0  0  0  0
   17.0442   11.0407    0.0211 H   0  0  0  0  0
   16.4625   11.4572   -2.3346 H   0  0  0  0  0
   16.2359    9.7550   -2.6579 H   0  0  0  0  0
   19.8142    9.1722   -2.8371 H   0  0  0  0  0
   17.3456    7.7892   -2.0121 H   0  0  0  0  0
   18.8687    7.0727   -2.4924 H   0  0  0  0  0
   16.8846    8.3812   -4.4599 H   0  0  0  0  0
   19.3317    6.5827   -4.9190 H   0  0  0  0  0
   19.2341    8.3193   -5.3268 H   0  0  0  0  0
   18.9403    4.7083   -7.2524 H   0  0  0  0  0
   19.3033    7.5463  -10.2608 H   0  0  0  0  0
   18.8567    4.5186  -10.5318 H   0  0  0  0  0
   20.2931    5.2906   -9.8768 H   0  0  0  0  0
   19.9159    5.4864  -11.5878 H   0  0  0  0  0
   16.7032    6.1180  -11.0717 H   0  0  0  0  0
   16.7965   10.0304  -11.3788 H   0  0  0  0  0
   18.4390    7.6795  -12.8345 H   0  0  0  0  0
   17.0559    6.9530  -13.2290 H   0  0  0  0  0
   16.4450    6.2376   -5.0020 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 45  1  0  0  0
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  5  6  1  0  0  0
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  5 50  1  0  0  0
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 39 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577265

>  <PubChem CID>
122177592

>  <Formula>
C27H47N2O9P

>  <Molecular Weight>
574.652000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxybutanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC(=C1)CCC(=O)NCC(COP(=O)(O)OC(C)C(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC(=C1)CCC(=O)NC[C@H](COP(=O)(O)O[C@@H](C)[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C27H47N2O9P/c1-3-4-5-6-7-8-9-10-11-17-36-24-14-12-13-22(18-24)15-16-25(31)29-19-23(30)20-37-39(34,35)38-21(2)26(28)27(32)33/h12-14,18,21,23,26,30H,3-11,15-17,19-20,28H2,1-2H3,(H,29,31)(H,32,33)(H,34,35)/t21-,23+,26-/m0/s1

>  <InChI Key>
ZKEGUZOMPQPJEE-SYVJQLTCSA-N

