
 CHEMBL3814092

 80 83  0  0  0  0  0  0  0  0999 V2000
   -1.4012    0.2983    0.6029 C   0  0  0  0  0
   -2.3881    0.8246    1.6355 C   0  0  0  0  0
   -3.1736   -0.3220    2.2766 C   0  0  0  0  0
   -2.2120   -1.4147    2.7963 C   0  0  0  0  0
   -1.3185   -1.8401    1.7516 O   0  0  0  0  0
   -0.5254   -0.7953    1.1892 C   0  0  0  0  0
   -1.4631   -1.0249    4.0863 C   0  0  0  0  0
   -0.6469   -2.1337    4.5176 O   0  0  0  0  0
    0.6980   -1.9370    4.5300 C   0  0  0  0  0
    1.2661   -0.8779    4.2934 O   0  0  0  0  0
    1.4172   -3.1971    4.9206 C   0  0  0  0  0
    1.6440   -3.2191    6.4249 C   0  0  0  0  0
    2.4035   -4.4555    6.8489 C   0  0  0  0  0
    3.8029   -4.3972    6.9575 C   0  0  0  0  0
    4.5363   -5.5295    7.3084 C   0  0  0  0  0
    3.8809   -6.7335    7.5454 C   0  0  0  0  0
    2.4903   -6.8060    7.4411 C   0  0  0  0  0
    1.7445   -5.6707    7.1051 C   0  0  0  0  0
    0.3816   -5.6726    6.9477 O   0  0  0  0  0
   -0.3312   -6.5845    7.7805 C   0  0  0  0  0
   -1.8103   -6.3497    7.5979 C   0  0  0  0  0
   -2.5064   -7.0191    6.5807 C   0  0  0  0  0
   -3.8822   -6.8407    6.4204 C   0  0  0  0  0
   -4.5801   -6.0055    7.2945 C   0  0  0  0  0
   -3.8899   -5.3036    8.2846 C   0  0  0  0  0
   -2.5107   -5.4682    8.4315 C   0  0  0  0  0
   -4.4712   -7.6002    5.4353 O   0  0  0  0  0
   -5.5618   -7.1030    4.7625 C   0  0  0  0  0
   -6.5802   -8.0137    4.4764 C   0  0  0  0  0
   -7.7042   -7.6030    3.7597 C   0  0  0  0  0
   -7.8046   -6.2835    3.3199 C   0  0  0  0  0
   -6.7741   -5.3793    3.5809 C   0  0  0  0  0
   -5.6438   -5.7912    4.2895 C   0  0  0  0  0
   -4.0144    0.1415    3.3295 O   0  0  0  0  0
   -5.3171    1.0030    2.9599 P   0  0  0  0  0
   -5.0912    2.2866    2.2388 O   0  0  0  0  0
   -6.2496   -0.0528    2.2052 O   0  0  0  0  0
   -6.0844    1.1778    4.3703 O   0  0  0  0  0
   -7.2405    2.0221    4.3280 C   0  0  0  0  0
   -7.9112    2.0448    5.7033 C   0  0  0  0  0
   -7.0681    2.8436    6.7147 C   0  0  0  0  0
   -7.5325    3.6862    7.4716 O   0  0  0  0  0
   -5.7628    2.4879    6.7517 O   0  0  0  0  0
   -9.2679    2.6340    5.6024 N   0  0  0  0  0
   -1.9686   -0.1116   -0.2419 H   0  0  0  0  0
   -0.7838    1.1163    0.2175 H   0  0  0  0  0
   -3.0649    1.5260    1.1401 H   0  0  0  0  0
   -1.8680    1.4044    2.4073 H   0  0  0  0  0
   -3.8020   -0.7786    1.5007 H   0  0  0  0  0
   -2.8098   -2.3015    3.0439 H   0  0  0  0  0
    0.1601   -0.3920    1.9391 H   0  0  0  0  0
    0.0894   -1.2377    0.3987 H   0  0  0  0  0
   -2.1780   -0.8322    4.8931 H   0  0  0  0  0
   -0.8764   -0.1119    3.9515 H   0  0  0  0  0
    2.3677   -3.2250    4.3734 H   0  0  0  0  0
    0.8438   -4.0662    4.5775 H   0  0  0  0  0
    0.6893   -3.1599    6.9630 H   0  0  0  0  0
    2.1986   -2.3239    6.7370 H   0  0  0  0  0
    4.3303   -3.4660    6.7607 H   0  0  0  0  0
    5.6191   -5.4744    7.3842 H   0  0  0  0  0
    4.4531   -7.6222    7.7999 H   0  0  0  0  0
    2.0224   -7.7712    7.6015 H   0  0  0  0  0
   -0.0604   -6.4390    8.8345 H   0  0  0  0  0
   -0.1135   -7.6228    7.5039 H   0  0  0  0  0
   -1.9777   -7.6943    5.9113 H   0  0  0  0  0
   -5.6582   -5.8964    7.2200 H   0  0  0  0  0
   -4.4304   -4.6383    8.9532 H   0  0  0  0  0
   -1.9878   -4.9188    9.2116 H   0  0  0  0  0
   -6.4959   -9.0443    4.8108 H   0  0  0  0  0
   -8.4967   -8.3135    3.5397 H   0  0  0  0  0
   -8.6811   -5.9646    2.7614 H   0  0  0  0  0
   -6.8473   -4.3575    3.2210 H   0  0  0  0  0
   -4.8322   -5.0903    4.4627 H   0  0  0  0  0
   -6.4393   -0.8420    2.7429 H   0  0  0  0  0
   -7.9285    1.6207    3.5752 H   0  0  0  0  0
   -6.9345    3.0299    4.0257 H   0  0  0  0  0
   -8.0047    1.0279    6.1015 H   0  0  0  0  0
   -5.5283    1.8035    6.0884 H   0  0  0  0  0
   -9.1776    3.6109    5.3074 H   0  0  0  0  0
   -9.6368    2.7190    6.5560 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 15 16  2  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 18  2  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 68  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 74  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 75  1  0  0  0
 39 76  1  0  0  0
 40 44  1  0  0  0
 40 41  1  0  0  0
 40 77  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 78  1  0  0  0
 44 79  1  0  0  0
 44 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814092

>  <PubChem CID>
78319779

>  <Formula>
C31H36NO11P

>  <Molecular Weight>
629.599000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R,3R)-2-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC(C(OC1)COC(=O)CCC2=CC=CC=C2OCC3=CC(=CC=C3)OC4=CC=CC=C4)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
C1C[C@H]([C@H](OC1)COC(=O)CCC2=CC=CC=C2OCC3=CC(=CC=C3)OC4=CC=CC=C4)OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C31H36NO11P/c32-26(31(34)35)20-41-44(36,37)43-28-14-7-17-38-29(28)21-40-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-6,8-13,18,26,28-29H,7,14-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28+,29+/m0/s1

>  <InChI Key>
BIGHQMOUQYMHQN-WIIGKZCBSA-N

