
 L-phenylalanine

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.7819   -1.5600    1.2282 C   0  0  0  0  0
   -1.7430   -1.5545    2.1567 C   0  0  0  0  0
   -0.4188   -1.4614    1.7250 C   0  0  0  0  0
   -0.1209   -1.3750    0.3583 C   0  0  0  0  0
   -1.1751   -1.3749   -0.5661 C   0  0  0  0  0
   -2.4983   -1.4688   -0.1329 C   0  0  0  0  0
    1.3148   -1.2924   -0.1155 C   0  0  0  0  0
    1.9953   -2.6441   -0.3996 C   0  0  0  0  0
    2.1624   -3.4669    0.8852 C   0  0  0  0  0
    2.5453   -3.0546    1.9684 O   0  0  0  0  0
    1.9012   -4.7850    0.7205 O   0  0  0  0  0
    1.3041   -3.4226   -1.4631 N   0  0  0  0  0
   -3.8125   -1.6309    1.5656 H   0  0  0  0  0
   -1.9630   -1.6197    3.2191 H   0  0  0  0  0
    0.3787   -1.4528    2.4660 H   0  0  0  0  0
   -0.9682   -1.3046   -1.6326 H   0  0  0  0  0
   -3.3077   -1.4686   -0.8582 H   0  0  0  0  0
    1.8971   -0.7374    0.6324 H   0  0  0  0  0
    1.3492   -0.6730   -1.0221 H   0  0  0  0  0
    3.0120   -2.4530   -0.7638 H   0  0  0  0  0
    2.0603   -5.1668    1.6093 H   0  0  0  0  0
    0.3488   -3.6002   -1.1433 H   0  0  0  0  0
    1.7288   -4.3545   -1.4712 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
M  END

>  <Chemical Name>
L-phenylalanine

>  <PubChem CID>
6140

>  <Formula>
C9H11NO2

>  <Molecular Weight>
165.192000

>  <IUPAC Name>
(2S)-2-amino-3-phenylpropanoic acid

>  <XlogP>
-1.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

>  <InChI Key>
COLNVLDHVKWLRT-QMMMGPOBSA-N

