
 CHEMBL3577170

 76 76  0  0  0  0  0  0  0  0999 V2000
    9.5878    1.9123   10.6056 C   0  0  0  0  0
    9.0017    2.6376    9.4051 C   0  0  0  0  0
   10.0179    2.7528    8.2696 C   0  0  0  0  0
    9.4271    3.4956    7.0706 C   0  0  0  0  0
   10.4440    3.6161    5.9354 C   0  0  0  0  0
    9.8623    4.3874    4.7502 C   0  0  0  0  0
   10.8927    4.5414    3.6322 C   0  0  0  0  0
   10.3304    5.3486    2.4648 C   0  0  0  0  0
   11.3814    5.5569    1.3797 C   0  0  0  0  0
   10.7940    6.2832    0.2918 O   0  0  0  0  0
   11.3845    7.5102    0.1358 C   0  0  0  0  0
   10.7450    8.6146    0.6992 C   0  0  0  0  0
   11.2897    9.8863    0.5381 C   0  0  0  0  0
   12.4610   10.0512   -0.1996 C   0  0  0  0  0
   13.0845    8.9467   -0.7868 C   0  0  0  0  0
   12.5495    7.6597   -0.6332 C   0  0  0  0  0
   13.2151    6.4795   -1.2976 C   0  0  0  0  0
   12.4223    5.9625   -2.4942 C   0  0  0  0  0
   12.8328    4.5474   -2.8052 C   0  0  0  0  0
   13.9873    4.1442   -2.8303 O   0  0  0  0  0
   11.7366    3.7893   -3.0820 O   0  0  0  0  0
   11.9641    2.3901   -3.3099 C   0  0  0  0  0
   11.9710    2.0598   -4.8020 C   0  0  0  0  0
   13.1739    2.6555   -5.5341 C   0  0  0  0  0
   13.1046    2.2543   -6.9018 O   0  0  0  0  0
   14.0929    3.0141   -7.9125 P   0  0  0  0  0
   14.1049    4.5022   -7.8116 O   0  0  0  0  0
   15.4931    2.3004   -7.6117 O   0  0  0  0  0
   13.7220    2.4178   -9.3538 O   0  0  0  0  0
   14.3257    3.0486  -10.4761 C   0  0  0  0  0
   13.7234    2.4980  -11.7702 C   0  0  0  0  0
   12.3201    3.0859  -11.9485 C   0  0  0  0  0
   11.2910    2.6863  -11.4288 O   0  0  0  0  0
   12.2932    4.1782  -12.7477 O   0  0  0  0  0
   14.5837    2.8309  -12.9367 N   0  0  0  0  0
   11.9860    0.6352   -4.9680 O   0  0  0  0  0
    8.8428    1.8379   11.4039 H   0  0  0  0  0
   10.4570    2.4476   11.0009 H   0  0  0  0  0
    9.9011    0.8984   10.3370 H   0  0  0  0  0
    8.6734    3.6368    9.7141 H   0  0  0  0  0
    8.1137    2.0977    9.0562 H   0  0  0  0  0
   10.3397    1.7510    7.9601 H   0  0  0  0  0
   10.9095    3.2826    8.6268 H   0  0  0  0  0
    9.1052    4.4966    7.3827 H   0  0  0  0  0
    8.5361    2.9667    6.7112 H   0  0  0  0  0
   10.7526    2.6158    5.6083 H   0  0  0  0  0
   11.3425    4.1282    6.3010 H   0  0  0  0  0
    9.5336    5.3791    5.0842 H   0  0  0  0  0
    8.9773    3.8649    4.3672 H   0  0  0  0  0
   11.2048    3.5511    3.2786 H   0  0  0  0  0
   11.7870    5.0404    4.0252 H   0  0  0  0  0
    9.9724    6.3237    2.8165 H   0  0  0  0  0
    9.4561    4.8427    2.0366 H   0  0  0  0  0
   11.7020    4.5864    0.9835 H   0  0  0  0  0
   12.2694    6.0528    1.7950 H   0  0  0  0  0
    9.8240    8.4830    1.2595 H   0  0  0  0  0
   10.7981   10.7481    0.9812 H   0  0  0  0  0
   12.8853   11.0440   -0.3275 H   0  0  0  0  0
   13.9895    9.1010   -1.3706 H   0  0  0  0  0
   13.3674    5.6904   -0.5514 H   0  0  0  0  0
   14.2262    6.7537   -1.6262 H   0  0  0  0  0
   12.5915    6.5824   -3.3814 H   0  0  0  0  0
   11.3455    5.9774   -2.2907 H   0  0  0  0  0
   11.1392    1.8538   -2.8257 H   0  0  0  0  0
   12.8738    2.0286   -2.8142 H   0  0  0  0  0
   11.0495    2.4284   -5.2684 H   0  0  0  0  0
   14.1116    2.2721   -5.1190 H   0  0  0  0  0
   13.1633    3.7472   -5.4742 H   0  0  0  0  0
   15.4242    1.3326   -7.6883 H   0  0  0  0  0
   15.4004    2.8379  -10.4349 H   0  0  0  0  0
   14.1834    4.1335  -10.4108 H   0  0  0  0  0
   13.6198    1.4083  -11.7231 H   0  0  0  0  0
   11.3516    4.4540  -12.7314 H   0  0  0  0  0
   14.5022    3.8411  -13.0933 H   0  0  0  0  0
   14.1609    2.4195  -13.7704 H   0  0  0  0  0
   12.0417    0.4864   -5.9313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  2  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 18 63  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 36  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 36 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577170

>  <PubChem CID>
122177516

>  <Formula>
C24H40NO10P

>  <Molecular Weight>
533.555000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(2-nonoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C24H40NO10P/c1-2-3-4-5-6-7-10-15-32-22-12-9-8-11-19(22)13-14-23(27)33-16-20(26)17-34-36(30,31)35-18-21(25)24(28)29/h8-9,11-12,20-21,26H,2-7,10,13-18,25H2,1H3,(H,28,29)(H,30,31)/t20-,21+/m1/s1

>  <InChI Key>
SARTXBBEXNBKJM-RTWAWAEBSA-N

