
 CHEMBL3941586

 48 48  0  0  0  0  0  0  0  0999 V2000
    2.7815    1.6660    3.5527 C   0  0  0  0  0
    4.1121    1.1988    2.9885 C   0  0  0  0  0
    4.5498    2.1731    2.0399 O   0  0  0  0  0
    5.8324    2.0587    1.5716 C   0  0  0  0  0
    6.4633    3.1990    1.0504 C   0  0  0  0  0
    7.7566    3.0823    0.5205 C   0  0  0  0  0
    8.4264    1.8575    0.4982 C   0  0  0  0  0
    7.8079    0.7113    1.0011 C   0  0  0  0  0
    6.5140    0.8292    1.5389 C   0  0  0  0  0
    8.5140   -0.6239    0.9736 C   0  0  0  0  0
    8.7718   -1.0268    2.3294 O   0  0  0  0  0
    7.6653   -1.9989    0.1508 P   0  0  0  0  0
    6.2759   -2.3011    0.6292 O   0  0  0  0  0
    7.7825   -1.7949   -1.6170 C   0  0  0  0  0
    9.1588   -1.6272   -2.2602 C   0  0  0  0  0
   10.1359   -2.8016   -2.1148 C   0  0  0  0  0
    9.5561   -4.1173   -2.6554 C   0  0  0  0  0
    8.6506   -4.7541   -2.1378 O   0  0  0  0  0
   10.1279   -4.5408   -3.8013 O   0  0  0  0  0
   11.3935   -2.4444   -2.8185 N   0  0  0  0  0
    8.6079   -3.2754    0.4787 O   0  0  0  0  0
    5.9844    4.4808    0.9719 O   0  0  0  0  0
    4.7955    4.8092    1.6739 C   0  0  0  0  0
    4.6052    6.3089    1.5948 C   0  0  0  0  0
    4.1918    6.9445    0.6387 O   0  0  0  0  0
    4.9714    6.9543    2.7243 O   0  0  0  0  0
    2.4143    0.9702    4.3124 H   0  0  0  0  0
    2.0338    1.7440    2.7562 H   0  0  0  0  0
    2.8767    2.6615    3.9985 H   0  0  0  0  0
    3.9644    0.2297    2.5001 H   0  0  0  0  0
    4.8375    1.1064    3.8054 H   0  0  0  0  0
    8.2516    3.9677    0.1260 H   0  0  0  0  0
    9.4345    1.8175    0.0919 H   0  0  0  0  0
    6.0441   -0.0717    1.9251 H   0  0  0  0  0
    9.4957   -0.5134    0.5018 H   0  0  0  0  0
    8.9632   -1.9843    2.2928 H   0  0  0  0  0
    7.1949   -0.9017   -1.8626 H   0  0  0  0  0
    7.2537   -2.6278   -2.0921 H   0  0  0  0  0
    9.6265   -0.7259   -1.8461 H   0  0  0  0  0
    8.9954   -1.4281   -3.3284 H   0  0  0  0  0
   10.4101   -2.9669   -1.0704 H   0  0  0  0  0
    9.6673   -5.3780   -4.0229 H   0  0  0  0  0
   11.1985   -2.4380   -3.8236 H   0  0  0  0  0
   12.0482   -3.2225   -2.7097 H   0  0  0  0  0
    8.2005   -4.1226    0.1858 H   0  0  0  0  0
    4.8545    4.5256    2.7312 H   0  0  0  0  0
    3.9162    4.3536    1.2056 H   0  0  0  0  0
    4.8420    7.8998    2.5015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 21  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3941586

>  <PubChem CID>
71041747

>  <Formula>
C15H22NO9P

>  <Molecular Weight>
391.313000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-ethoxyphenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC1=C(C=CC(=C1)C(O)P(=O)(CCC(C(=O)O)N)O)OCC(=O)O

>  <Isomeric SMILES>
CCOC1=C(C=CC(=C1)C(O)P(=O)(CC[C@@H](C(=O)O)N)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C15H22NO9P/c1-2-24-12-7-9(3-4-11(12)25-8-13(17)18)15(21)26(22,23)6-5-10(16)14(19)20/h3-4,7,10,15,21H,2,5-6,8,16H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t10-,15?/m0/s1

>  <InChI Key>
DUVRKQMGYBQIIA-MYHCZTBNSA-N

