
 CHEMBL3967637

 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3954    6.5050    2.3093 C   0  0  0  0  0
    5.7778    6.5778    2.9497 C   0  0  0  0  0
    5.6449    7.0802    4.3868 C   0  0  0  0  0
    5.9734    6.5116    5.4143 O   0  0  0  0  0
    5.1327    8.3318    4.4535 O   0  0  0  0  0
    6.3639    5.2746    2.9891 O   0  0  0  0  0
    7.0350    4.8060    1.8973 C   0  0  0  0  0
    7.2254    5.4721    0.6898 C   0  0  0  0  0
    7.9219    4.8527   -0.3538 C   0  0  0  0  0
    8.4321    3.5525   -0.2136 C   0  0  0  0  0
    8.2646    2.9014    1.0124 C   0  0  0  0  0
    7.5644    3.5229    2.0518 C   0  0  0  0  0
    9.1791    2.9217   -1.3653 C   0  0  0  0  0
   10.5748    3.2541   -1.2900 O   0  0  0  0  0
    9.0820    1.1297   -1.6195 P   0  0  0  0  0
    9.5827    0.2680   -0.4981 O   0  0  0  0  0
    7.4278    0.7576   -2.1742 C   0  0  0  0  0
    7.1153   -0.7274   -2.3507 C   0  0  0  0  0
    8.0352   -1.4679   -3.3269 C   0  0  0  0  0
    7.6314   -2.9422   -3.4440 C   0  0  0  0  0
    6.7153   -3.5189   -2.8802 O   0  0  0  0  0
    8.4604   -3.6327   -4.2687 O   0  0  0  0  0
    8.0107   -0.8364   -4.6641 N   0  0  0  0  0
   10.0009    0.9152   -2.9392 O   0  0  0  0  0
    4.4468    6.1208    1.2858 H   0  0  0  0  0
    3.9112    7.4860    2.2810 H   0  0  0  0  0
    3.7452    5.8219    2.8693 H   0  0  0  0  0
    6.4360    7.2942    2.4453 H   0  0  0  0  0
    5.1268    8.5214    5.4167 H   0  0  0  0  0
    6.8436    6.4717    0.5148 H   0  0  0  0  0
    8.0620    5.3987   -1.2857 H   0  0  0  0  0
    8.6701    1.9065    1.1885 H   0  0  0  0  0
    7.4313    2.9976    2.9957 H   0  0  0  0  0
    8.8105    3.3612   -2.2978 H   0  0  0  0  0
   10.7247    3.7144   -0.4438 H   0  0  0  0  0
    7.2254    1.3050   -3.1014 H   0  0  0  0  0
    6.7305    1.1574   -1.4290 H   0  0  0  0  0
    6.0688   -0.8294   -2.6672 H   0  0  0  0  0
    7.1856   -1.2155   -1.3702 H   0  0  0  0  0
    9.0608   -1.4683   -2.9430 H   0  0  0  0  0
    8.1159   -4.5462   -4.2192 H   0  0  0  0  0
    8.6028   -0.0049   -4.6229 H   0  0  0  0  0
    8.4960   -1.4674   -5.3079 H   0  0  0  0  0
   10.9328    1.1674   -2.7523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3967637

>  <PubChem CID>
71042037

>  <Formula>
C14H20NO8P

>  <Molecular Weight>
361.287000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(1-carboxyethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C(=O)O)OC1=CC=C(C=C1)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
CC(C(=O)O)OC1=CC=C(C=C1)C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C14H20NO8P/c1-8(12(16)17)23-10-4-2-9(3-5-10)14(20)24(21,22)7-6-11(15)13(18)19/h2-5,8,11,14,20H,6-7,15H2,1H3,(H,16,17)(H,18,19)(H,21,22)/t8?,11-,14?/m0/s1

>  <InChI Key>
APKUZALKBDSBHZ-PGMTZQPISA-N

