
 CHEMBL3814604

 89 90  0  0  0  0  0  0  0  0999 V2000
    8.2908    3.6201   12.2656 C   0  0  0  0  0
    8.0167    4.0240   10.8260 C   0  0  0  0  0
    9.3140    4.2510   10.0504 C   0  0  0  0  0
    9.0298    4.6731    8.6083 C   0  0  0  0  0
   10.3247    4.8711    7.8196 C   0  0  0  0  0
   10.0366    5.3222    6.3871 C   0  0  0  0  0
   11.3302    5.5211    5.5972 C   0  0  0  0  0
   11.0452    6.0209    4.1803 C   0  0  0  0  0
   12.3427    6.2446    3.4042 C   0  0  0  0  0
   12.0700    6.8090    2.0124 C   0  0  0  0  0
   13.3686    7.0746    1.2576 C   0  0  0  0  0
   13.0505    7.6190   -0.0305 O   0  0  0  0  0
   13.6547    8.8359   -0.2070 C   0  0  0  0  0
   12.9913    9.9811    0.2359 C   0  0  0  0  0
   13.5687   11.2338    0.0414 C   0  0  0  0  0
   14.7983   11.3384   -0.6070 C   0  0  0  0  0
   15.4475   10.1918   -1.0719 C   0  0  0  0  0
   14.8797    8.9236   -0.8824 C   0  0  0  0  0
   15.5608    7.7008   -1.4441 C   0  0  0  0  0
   14.9048    7.2534   -2.7410 C   0  0  0  0  0
   15.5748    6.0124   -3.2533 C   0  0  0  0  0
   16.6581    6.0003   -3.8226 O   0  0  0  0  0
   14.8189    4.9114   -2.9909 O   0  0  0  0  0
   15.2930    3.6769   -3.5792 C   0  0  0  0  0
   14.6498    2.5324   -2.7956 C   0  0  0  0  0
   13.1521    2.4559   -3.0674 C   0  0  0  0  0
   12.8841    2.3887   -4.5617 C   0  0  0  0  0
   13.4705    3.4894   -5.2504 O   0  0  0  0  0
   14.8966    3.6418   -5.0705 C   0  0  0  0  0
   15.6755    2.5851   -5.8616 C   0  0  0  0  0
   15.4500    2.8165   -7.2455 O   0  0  0  0  0
   15.3910    1.5491   -8.2169 P   0  0  0  0  0
   16.4844    0.5513   -8.0297 O   0  0  0  0  0
   13.9146    0.9967   -7.9348 O   0  0  0  0  0
   15.2420    2.1858   -9.6785 O   0  0  0  0  0
   15.5637    1.3586  -10.7857 C   0  0  0  0  0
   15.4347    2.1600  -12.0833 C   0  0  0  0  0
   16.5673    3.1902  -12.1473 C   0  0  0  0  0
   16.5655    4.3123  -11.6699 O   0  0  0  0  0
   17.6657    2.7377  -12.7945 O   0  0  0  0  0
   15.4776    1.2651  -13.2682 N   0  0  0  0  0
    7.3493    3.4477   12.7963 H   0  0  0  0  0
    8.8403    4.4051   12.7949 H   0  0  0  0  0
    8.8797    2.6984   12.3097 H   0  0  0  0  0
    7.4120    4.9383   10.8179 H   0  0  0  0  0
    7.4256    3.2398   10.3389 H   0  0  0  0  0
    9.9103    3.3305   10.0545 H   0  0  0  0  0
    9.9107    5.0249   10.5485 H   0  0  0  0  0
    8.4522    5.6056    8.6074 H   0  0  0  0  0
    8.4141    3.9109    8.1155 H   0  0  0  0  0
   10.8929    3.9331    7.8034 H   0  0  0  0  0
   10.9503    5.6195    8.3213 H   0  0  0  0  0
    9.4698    6.2611    6.4065 H   0  0  0  0  0
    9.4097    4.5763    5.8835 H   0  0  0  0  0
   11.8828    4.5749    5.5504 H   0  0  0  0  0
   11.9701    6.2438    6.1181 H   0  0  0  0  0
   10.4807    6.9600    4.2304 H   0  0  0  0  0
   10.4183    5.2942    3.6496 H   0  0  0  0  0
   12.8889    5.2975    3.3179 H   0  0  0  0  0
   12.9856    6.9387    3.9593 H   0  0  0  0  0
   11.4956    7.7403    2.0883 H   0  0  0  0  0
   11.4458    6.1166    1.4340 H   0  0  0  0  0
   13.9014    6.1311    1.0914 H   0  0  0  0  0
   14.0289    7.7262    1.8465 H   0  0  0  0  0
   12.0247    9.8974    0.7234 H   0  0  0  0  0
   13.0566   12.1280    0.3861 H   0  0  0  0  0
   15.2469   12.3161   -0.7645 H   0  0  0  0  0
   16.3958   10.2974   -1.5949 H   0  0  0  0  0
   15.5469    6.8931   -0.7020 H   0  0  0  0  0
   16.6247    7.9118   -1.6146 H   0  0  0  0  0
   14.9817    8.0244   -3.5170 H   0  0  0  0  0
   13.8334    7.0591   -2.6128 H   0  0  0  0  0
   16.3814    3.6163   -3.4548 H   0  0  0  0  0
   14.8095    2.6737   -1.7203 H   0  0  0  0  0
   15.1190    1.5819   -3.0760 H   0  0  0  0  0
   12.7208    1.5832   -2.5657 H   0  0  0  0  0
   12.6660    3.3465   -2.6508 H   0  0  0  0  0
   13.2429    1.4469   -4.9889 H   0  0  0  0  0
   11.8047    2.4282   -4.7417 H   0  0  0  0  0
   15.1148    4.6153   -5.5251 H   0  0  0  0  0
   15.3683    1.5696   -5.5959 H   0  0  0  0  0
   16.7508    2.6805   -5.6813 H   0  0  0  0  0
   13.2690    1.7257   -7.9871 H   0  0  0  0  0
   14.8683    0.5115  -10.7892 H   0  0  0  0  0
   16.5825    0.9726  -10.6660 H   0  0  0  0  0
   14.4882    2.7143  -12.1055 H   0  0  0  0  0
   18.2984    3.4844  -12.7224 H   0  0  0  0  0
   16.4383    0.9156  -13.3458 H   0  0  0  0  0
   15.3551    1.8388  -14.1040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 65  1  0  0  0
 15 16  2  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 18  2  0  0  0
 17 68  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 69  1  0  0  0
 19 70  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
 20 72  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 73  1  0  0  0
 25 26  1  0  0  0
 25 74  1  0  0  0
 25 75  1  0  0  0
 26 27  1  0  0  0
 26 76  1  0  0  0
 26 77  1  0  0  0
 27 28  1  0  0  0
 27 78  1  0  0  0
 27 79  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 80  1  0  0  0
 30 31  1  0  0  0
 30 81  1  0  0  0
 30 82  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 83  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 86  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 87  1  0  0  0
 41 88  1  0  0  0
 41 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814604

>  <PubChem CID>
78319811

>  <Formula>
C29H48NO10P

>  <Molecular Weight>
601.674000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC2CCCOC2COP(=O)(O)OCC(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C29H48NO10P/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/h10-11,14-15,24,26-27H,2-9,12-13,16-22,30H2,1H3,(H,32,33)(H,34,35)/t24-,26-,27+/m0/s1

>  <InChI Key>
BXPAEAOWDIDHFC-DOEKTCAHSA-N

