
 CHEMBL3577262

 81 81  0  0  0  0  0  0  0  0999 V2000
    5.9121    2.3122   10.0463 C   0  0  0  0  0
    5.8717    3.0058    8.6941 C   0  0  0  0  0
    7.2606    3.0784    8.0611 C   0  0  0  0  0
    7.2188    3.7915    6.7086 C   0  0  0  0  0
    8.6081    3.8545    6.0738 C   0  0  0  0  0
    8.5784    4.5944    4.7355 C   0  0  0  0  0
    9.9774    4.6783    4.1258 C   0  0  0  0  0
    9.9720    5.4480    2.8044 C   0  0  0  0  0
   11.3897    5.5783    2.2489 C   0  0  0  0  0
   11.4163    6.3608    0.9386 C   0  0  0  0  0
   12.8491    6.5575    0.4522 C   0  0  0  0  0
   12.8352    7.2159   -0.8207 O   0  0  0  0  0
   13.3593    8.4791   -0.7385 C   0  0  0  0  0
   12.4593    9.5441   -0.6751 C   0  0  0  0  0
   12.9340   10.8522   -0.6141 C   0  0  0  0  0
   14.3060   11.0931   -0.6360 C   0  0  0  0  0
   15.2045   10.0272   -0.7287 C   0  0  0  0  0
   14.7438    8.7027   -0.7898 C   0  0  0  0  0
   15.7392    7.5739   -0.8980 C   0  0  0  0  0
   15.7048    6.8672   -2.2505 C   0  0  0  0  0
   16.6177    5.6698   -2.2139 C   0  0  0  0  0
   17.6978    5.6374   -1.6428 O   0  0  0  0  0
   16.0744    4.6336   -2.9124 O   0  0  0  0  0
   16.8537    3.4227   -2.9244 C   0  0  0  0  0
   17.7920    3.3436   -4.1251 C   0  0  0  0  0
   17.0757    3.5605   -5.4530 C   0  0  0  0  0
   17.9940    3.4289   -6.5353 O   0  0  0  0  0
   17.4577    3.8533   -7.9813 P   0  0  0  0  0
   16.0647    3.4229   -8.2969 O   0  0  0  0  0
   17.6829    5.4379   -7.9555 O   0  0  0  0  0
   18.5988    3.3690   -8.9944 O   0  0  0  0  0
   18.2837    3.3896  -10.3791 C   0  0  0  0  0
   19.4180    2.7431  -11.1770 C   0  0  0  0  0
   19.3936    1.2299  -10.9351 C   0  0  0  0  0
   19.9040    0.6295  -10.0043 O   0  0  0  0  0
   18.6885    0.5508  -11.8707 O   0  0  0  0  0
   19.2817    3.0435  -12.6273 N   0  0  0  0  0
   18.7861    4.2617   -3.9981 F   0  0  0  0  0
   18.3916    2.1215   -4.1220 F   0  0  0  0  0
    4.9069    2.2611   10.4761 H   0  0  0  0  0
    6.5537    2.8565   10.7467 H   0  0  0  0  0
    6.2943    1.2908    9.9525 H   0  0  0  0  0
    5.4658    4.0162    8.8203 H   0  0  0  0  0
    5.1890    2.4621    8.0308 H   0  0  0  0  0
    7.6587    2.0647    7.9307 H   0  0  0  0  0
    7.9443    3.6094    8.7348 H   0  0  0  0  0
    6.8292    4.8080    6.8424 H   0  0  0  0  0
    6.5305    3.2667    6.0352 H   0  0  0  0  0
    8.9903    2.8375    5.9229 H   0  0  0  0  0
    9.3004    4.3612    6.7573 H   0  0  0  0  0
    8.1814    5.6059    4.8842 H   0  0  0  0  0
    7.9029    4.0793    4.0420 H   0  0  0  0  0
   10.3679    3.6668    3.9595 H   0  0  0  0  0
   10.6541    5.1724    4.8337 H   0  0  0  0  0
    9.5463    6.4465    2.9609 H   0  0  0  0  0
    9.3330    4.9325    2.0773 H   0  0  0  0  0
   11.8150    4.5802    2.0872 H   0  0  0  0  0
   12.0244    6.0824    2.9882 H   0  0  0  0  0
   10.9388    7.3393    1.0700 H   0  0  0  0  0
   10.8329    5.8396    0.1697 H   0  0  0  0  0
   13.3267    5.5825    0.3015 H   0  0  0  0  0
   13.4370    7.0972    1.2071 H   0  0  0  0  0
   11.3901    9.3529   -0.6707 H   0  0  0  0  0
   12.2354   11.6823   -0.5540 H   0  0  0  0  0
   14.6789   12.1133   -0.5881 H   0  0  0  0  0
   16.2712   10.2409   -0.7544 H   0  0  0  0  0
   15.5630    6.8594   -0.0846 H   0  0  0  0  0
   16.7520    7.9587   -0.7178 H   0  0  0  0  0
   16.0321    7.5319   -3.0572 H   0  0  0  0  0
   14.6900    6.5304   -2.4871 H   0  0  0  0  0
   16.1421    2.5901   -2.9629 H   0  0  0  0  0
   17.4118    3.2967   -1.9890 H   0  0  0  0  0
   16.6347    4.5619   -5.4913 H   0  0  0  0  0
   16.2881    2.8112   -5.5834 H   0  0  0  0  0
   18.6054    5.6531   -7.7266 H   0  0  0  0  0
   18.1547    4.4365  -10.6770 H   0  0  0  0  0
   17.3380    2.8621  -10.5484 H   0  0  0  0  0
   20.3932    3.1132  -10.8416 H   0  0  0  0  0
   18.7348   -0.3796  -11.5618 H   0  0  0  0  0
   18.4746    2.5121  -12.9706 H   0  0  0  0  0
   20.0763    2.6255  -13.1140 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
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  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
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  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 63  1  0  0  0
 15 16  2  0  0  0
 15 64  1  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 17 18  2  0  0  0
 17 66  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 67  1  0  0  0
 19 68  1  0  0  0
 20 21  1  0  0  0
 20 69  1  0  0  0
 20 70  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 71  1  0  0  0
 24 72  1  0  0  0
 25 39  1  0  0  0
 25 38  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
 32 77  1  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
 33 78  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577262

>  <PubChem CID>
122177589

>  <Formula>
C26H42F2NO9P

>  <Molecular Weight>
581.591000

>  <IUPAC Name>
(2S)-2-amino-3-[[2,2-difluoro-3-[3-(2-undecoxyphenyl)propanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C26H42F2NO9P/c1-2-3-4-5-6-7-8-9-12-17-35-23-14-11-10-13-21(23)15-16-24(30)36-19-26(27,28)20-38-39(33,34)37-18-22(29)25(31)32/h10-11,13-14,22H,2-9,12,15-20,29H2,1H3,(H,31,32)(H,33,34)/t22-/m0/s1

>  <InChI Key>
JVTWQEXFPZBCJA-QFIPXVFZSA-N

