
 CHEMBL3577180

 81 81  0  0  0  0  0  0  0  0999 V2000
   16.2752    0.0125   10.8420 C   0  0  0  0  0
   15.5416    1.2164   10.2734 C   0  0  0  0  0
   15.6570    1.2764    8.7501 C   0  0  0  0  0
   14.9295    2.4982    8.1876 C   0  0  0  0  0
   15.0091    2.5433    6.6607 C   0  0  0  0  0
   14.3016    3.7815    6.1077 C   0  0  0  0  0
   14.3347    3.8104    4.5790 C   0  0  0  0  0
   13.6597    5.0713    4.0370 C   0  0  0  0  0
   13.6330    5.0801    2.5080 C   0  0  0  0  0
   13.0093    6.3688    1.9753 C   0  0  0  0  0
   12.9063    6.3575    0.4508 C   0  0  0  0  0
   12.3014    7.5635   -0.0267 O   0  0  0  0  0
   13.0988    8.6743   -0.0617 C   0  0  0  0  0
   12.4794    9.8748    0.2859 C   0  0  0  0  0
   13.1960   11.0713    0.2617 C   0  0  0  0  0
   14.5347   11.0752   -0.1293 C   0  0  0  0  0
   15.1624    9.8810   -0.5026 C   0  0  0  0  0
   14.4309    8.6818   -0.4751 C   0  0  0  0  0
   16.5902    9.8801   -0.9872 C   0  0  0  0  0
   16.6574   10.0385   -2.4989 C   0  0  0  0  0
   18.0590    9.7916   -2.9807 C   0  0  0  0  0
   18.8920   10.6687   -3.1575 O   0  0  0  0  0
   18.2604    8.4575   -3.1687 O   0  0  0  0  0
   19.5499    8.0823   -3.6771 C   0  0  0  0  0
   19.5240    8.1145   -5.1980 C   0  0  0  0  0
   20.8436    7.6596   -5.7965 C   0  0  0  0  0
   20.7331    7.7092   -7.2095 O   0  0  0  0  0
   21.9947    7.1884   -8.0510 P   0  0  0  0  0
   23.3370    7.5357   -7.5004 O   0  0  0  0  0
   21.6937    5.6183   -8.1451 O   0  0  0  0  0
   21.7023    7.6671   -9.5523 O   0  0  0  0  0
   22.7635    7.5343  -10.4879 C   0  0  0  0  0
   22.3937    8.2394  -11.7953 C   0  0  0  0  0
   22.4706    9.7551  -11.5768 C   0  0  0  0  0
   21.5994   10.4704  -11.1088 O   0  0  0  0  0
   23.6645   10.2861  -11.9303 O   0  0  0  0  0
   23.3006    7.8231  -12.8972 N   0  0  0  0  0
   16.1701   -0.0154   11.9309 H   0  0  0  0  0
   17.3430    0.0562   10.6047 H   0  0  0  0  0
   15.8708   -0.9208   10.4375 H   0  0  0  0  0
   15.9545    2.1309   10.7152 H   0  0  0  0  0
   14.4859    1.1639   10.5639 H   0  0  0  0  0
   15.2353    0.3626    8.3141 H   0  0  0  0  0
   16.7146    1.3141    8.4618 H   0  0  0  0  0
   15.3695    3.4114    8.6064 H   0  0  0  0  0
   13.8777    2.4748    8.4979 H   0  0  0  0  0
   14.5508    1.6387    6.2427 H   0  0  0  0  0
   16.0595    2.5496    6.3453 H   0  0  0  0  0
   14.7818    4.6843    6.5041 H   0  0  0  0  0
   13.2596    3.7932    6.4502 H   0  0  0  0  0
   13.8281    2.9212    4.1846 H   0  0  0  0  0
   15.3738    3.7727    4.2305 H   0  0  0  0  0
   14.1940    5.9570    4.4022 H   0  0  0  0  0
   12.6333    5.1334    4.4192 H   0  0  0  0  0
   13.0630    4.2152    2.1472 H   0  0  0  0  0
   14.6537    4.9804    2.1192 H   0  0  0  0  0
   13.6029    7.2294    2.3059 H   0  0  0  0  0
   12.0083    6.5127    2.4006 H   0  0  0  0  0
   12.2400    5.5413    0.1467 H   0  0  0  0  0
   13.8690    6.1486   -0.0256 H   0  0  0  0  0
   11.4343    9.8758    0.5836 H   0  0  0  0  0
   12.7075   12.0009    0.5413 H   0  0  0  0  0
   15.0794   12.0166   -0.1535 H   0  0  0  0  0
   14.9130    7.7703   -0.8122 H   0  0  0  0  0
   17.0782    8.9495   -0.6691 H   0  0  0  0  0
   17.1526   10.6851   -0.4971 H   0  0  0  0  0
   16.3553   11.0467   -2.8070 H   0  0  0  0  0
   15.9818    9.3476   -3.0186 H   0  0  0  0  0
   19.7444    7.0636   -3.3249 H   0  0  0  0  0
   20.3414    8.7204   -3.2666 H   0  0  0  0  0
   19.2819    9.1234   -5.5547 H   0  0  0  0  0
   18.7055    7.4860   -5.5719 H   0  0  0  0  0
   21.0756    6.6346   -5.4880 H   0  0  0  0  0
   21.6565    8.3196   -5.4759 H   0  0  0  0  0
   20.8074    5.4603   -8.5154 H   0  0  0  0  0
   22.9202    6.4639  -10.6622 H   0  0  0  0  0
   23.6837    7.9549  -10.0662 H   0  0  0  0  0
   21.3653    8.0025  -12.0907 H   0  0  0  0  0
   23.5713   11.2350  -11.6979 H   0  0  0  0  0
   24.2187    8.2360  -12.7037 H   0  0  0  0  0
   22.9964    8.2915  -13.7520 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
 11 59  1  0  0  0
 11 60  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 61  1  0  0  0
 15 16  2  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 20 68  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 69  1  0  0  0
 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 25 72  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>
CHEMBL3577180

>  <PubChem CID>
122177526

>  <Formula>
C26H44NO9P

>  <Molecular Weight>
545.610000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC(=C1)CCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-17-33-23-14-11-13-22(20-23)15-16-25(28)34-18-12-19-35-37(31,32)36-21-24(27)26(29)30/h11,13-14,20,24H,2-10,12,15-19,21,27H2,1H3,(H,29,30)(H,31,32)/t24-/m0/s1

>  <InChI Key>
FDJQCIZKQRKPLN-DEOSSOPVSA-N

