
 CHEMBL3898023

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.1839    2.3255    4.0271 C   0  0  0  0  0
    2.6559    1.6824    2.8672 O   0  0  0  0  0
    3.1748    2.2176    1.7158 C   0  0  0  0  0
    2.3018    2.7981    0.7940 C   0  0  0  0  0
    2.8218    3.3393   -0.3798 C   0  0  0  0  0
    4.1837    3.2590   -0.6663 C   0  0  0  0  0
    5.0613    2.6319    0.2303 C   0  0  0  0  0
    4.5402    2.1068    1.4245 C   0  0  0  0  0
    6.5319    2.5312   -0.0942 C   0  0  0  0  0
    7.2677    3.3075    0.8668 O   0  0  0  0  0
    7.2797    0.8823   -0.0986 P   0  0  0  0  0
    7.3918    0.2785    1.2702 O   0  0  0  0  0
    6.4542   -0.0946   -1.3408 C   0  0  0  0  0
    7.1002   -1.4595   -1.5709 C   0  0  0  0  0
    6.4246   -2.2595   -2.6875 C   0  0  0  0  0
    6.7187   -1.6300   -4.0584 C   0  0  0  0  0
    6.1842   -0.6372   -4.5266 O   0  0  0  0  0
    7.7118   -2.2463   -4.7385 O   0  0  0  0  0
    6.9189   -3.6565   -2.6402 N   0  0  0  0  0
    8.7523    1.1422   -0.7173 O   0  0  0  0  0
    2.0178    3.9590   -1.2567 F   0  0  0  0  0
    0.9734    2.9081    1.1149 O   0  0  0  0  0
    0.1427    2.1502    0.2431 C   0  0  0  0  0
    0.1737    0.6552    0.5088 C   0  0  0  0  0
    0.8366   -0.1711   -0.0995 O   0  0  0  0  0
   -0.6249    0.2787    1.5282 O   0  0  0  0  0
    3.1897    3.4165    3.9202 H   0  0  0  0  0
    4.1900    1.9573    4.2511 H   0  0  0  0  0
    2.5377    2.0733    4.8729 H   0  0  0  0  0
    4.5424    3.6968   -1.5950 H   0  0  0  0  0
    5.1924    1.5979    2.1314 H   0  0  0  0  0
    6.7247    2.9803   -1.0746 H   0  0  0  0  0
    7.3233    2.7590    1.6741 H   0  0  0  0  0
    6.4493    0.4898   -2.2654 H   0  0  0  0  0
    5.4086   -0.2325   -1.0441 H   0  0  0  0  0
    7.0545   -2.0178   -0.6273 H   0  0  0  0  0
    8.1646   -1.3191   -1.7962 H   0  0  0  0  0
    5.3376   -2.2884   -2.5542 H   0  0  0  0  0
    7.8073   -1.7124   -5.5555 H   0  0  0  0  0
    7.9048   -3.6421   -2.9165 H   0  0  0  0  0
    6.4609   -4.1846   -3.3840 H   0  0  0  0  0
    9.3275    1.6753   -0.1304 H   0  0  0  0  0
    0.3569    2.3261   -0.8176 H   0  0  0  0  0
   -0.8891    2.4924    0.3888 H   0  0  0  0  0
   -0.4524   -0.6812    1.6244 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
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 20  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3898023

>  <PubChem CID>
71041984

>  <Formula>
C14H19FNO9P

>  <Molecular Weight>
395.276000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-fluoro-5-methoxyphenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)C(O)P(=O)(CCC(C(=O)O)N)O)F)OCC(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)C(O)P(=O)(CC[C@@H](C(=O)O)N)O)F)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C14H19FNO9P/c1-24-10-5-7(4-8(15)12(10)25-6-11(17)18)14(21)26(22,23)3-2-9(16)13(19)20/h4-5,9,14,21H,2-3,6,16H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t9-,14?/m0/s1

>  <InChI Key>
CBQXGRKXMPLXLY-CUVJYRNJSA-N

