
 CHEMBL3982457

 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.0550    0.0682    0.3363 C   0  0  0  0  0
    0.2006    0.1211   -0.2769 C   0  0  0  0  0
    1.3737    0.0953    0.4901 C   0  0  0  0  0
    1.2573   -0.0026    1.8834 C   0  0  0  0  0
   -0.0003   -0.0461    2.4964 C   0  0  0  0  0
   -1.1686   -0.0006    1.7286 C   0  0  0  0  0
   -2.5067   -0.0909    2.3260 C   0  0  0  0  0
   -2.8678    0.5412    3.4515 C   0  0  0  0  0
   -4.2210    0.4539    4.0229 C   0  0  0  0  0
   -4.6111    1.1139    4.9673 O   0  0  0  0  0
   -5.0127   -0.4463    3.4186 O   0  0  0  0  0
    2.7192    0.1081   -0.1981 C   0  0  0  0  0
    3.6282    0.9795    0.5003 O   0  0  0  0  0
    3.5667   -1.4850   -0.3480 P   0  0  0  0  0
    4.0386   -2.0358    0.9650 O   0  0  0  0  0
    2.5712   -2.5647   -1.3606 C   0  0  0  0  0
    3.2689   -3.8767   -1.7178 C   0  0  0  0  0
    2.4713   -4.7312   -2.7066 C   0  0  0  0  0
    2.4772   -4.0892   -4.1033 C   0  0  0  0  0
    1.7805   -3.1556   -4.4691 O   0  0  0  0  0
    3.3976   -4.6177   -4.9414 O   0  0  0  0  0
    3.0678   -6.0881   -2.7564 N   0  0  0  0  0
    4.8355   -1.1363   -1.2925 O   0  0  0  0  0
   -1.9469    0.0899   -0.2870 H   0  0  0  0  0
    0.2473    0.1828   -1.3627 H   0  0  0  0  0
    2.1425   -0.0536    2.5144 H   0  0  0  0  0
   -0.0495   -0.1335    3.5794 H   0  0  0  0  0
   -3.2254   -0.6956    1.7743 H   0  0  0  0  0
   -2.1907    1.1801    4.0036 H   0  0  0  0  0
   -5.8516   -0.3932    3.9212 H   0  0  0  0  0
    2.6074    0.5311   -1.2026 H   0  0  0  0  0
    3.9581    0.4686    1.2652 H   0  0  0  0  0
    2.3075   -2.0092   -2.2651 H   0  0  0  0  0
    1.6348   -2.7834   -0.8357 H   0  0  0  0  0
    3.4364   -4.4330   -0.7864 H   0  0  0  0  0
    4.2624   -3.6559   -2.1282 H   0  0  0  0  0
    1.4289   -4.8400   -2.3877 H   0  0  0  0  0
    3.3125   -4.0832   -5.7583 H   0  0  0  0  0
    3.9967   -5.9990   -3.1784 H   0  0  0  0  0
    2.5426   -6.6465   -3.4305 H   0  0  0  0  0
    5.4716   -0.5236   -0.8685 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 14 23  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982457

>  <PubChem CID>
71470571

>  <Formula>
C14H18NO7P

>  <Molecular Weight>
343.272000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-[(E)-2-carboxyethenyl]phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1C=CC(=O)O)C(O)P(=O)(CCC(C(=O)O)N)O

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

>  <InChI Std. ID>
InChI=1S/C14H18NO7P/c15-11(13(18)19)7-8-23(21,22)14(20)10-4-1-9(2-5-10)3-6-12(16)17/h1-6,11,14,20H,7-8,15H2,(H,16,17)(H,18,19)(H,21,22)/b6-3+/t11-,14?/m0/s1

>  <InChI Key>
QKKOTCXCHRJFNS-OWFJNCGYSA-N

