
 baclofen

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.1677   -0.3345    0.1138 C   0  0  0  0  0
    1.2200   -0.1791    0.1548 C   0  0  0  0  0
    1.7689    1.0092    0.6277 C   0  0  0  0  0
    0.9420    2.0386    1.0680 C   0  0  0  0  0
   -0.4463    1.8803    1.0346 C   0  0  0  0  0
   -1.0205    0.6970    0.5432 C   0  0  0  0  0
   -2.5319    0.4735    0.5052 C   0  0  0  0  0
   -3.0037   -0.0282    1.8787 C   0  0  0  0  0
   -4.3659   -0.6578    1.8038 C   0  0  0  0  0
   -4.7308   -1.5036    1.0042 O   0  0  0  0  0
   -5.1881   -0.2325    2.7851 O   0  0  0  0  0
   -3.3014    1.7360    0.0360 C   0  0  0  0  0
   -4.7206    1.4910   -0.2080 N   0  0  0  0  0
    3.4778    1.2042    0.6767 Cl  0  0  0  0  0
   -0.5799   -1.2729   -0.2523 H   0  0  0  0  0
    1.8635   -0.9881   -0.1801 H   0  0  0  0  0
    1.3692    2.9642    1.4436 H   0  0  0  0  0
   -1.0655    2.6946    1.4039 H   0  0  0  0  0
   -2.7224   -0.3056   -0.2474 H   0  0  0  0  0
   -3.0113    0.7945    2.6037 H   0  0  0  0  0
   -2.3295   -0.7964    2.2776 H   0  0  0  0  0
   -6.0377   -0.6750    2.5832 H   0  0  0  0  0
   -2.8519    2.1195   -0.8879 H   0  0  0  0  0
   -3.2269    2.5319    0.7852 H   0  0  0  0  0
   -4.8299    0.7516   -0.9043 H   0  0  0  0  0
   -5.1445    2.3252   -0.6130 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
baclofen

>  <PubChem CID>
2284

>  <Formula>
C10H12ClNO2

>  <Molecular Weight>
213.661000

>  <IUPAC Name>
4-amino-3-(4-chlorophenyl)butanoic acid

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1C(CC(=O)O)CN)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C(CC(=O)O)CN)Cl

>  <InChI Std. ID>
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

>  <InChI Key>
KPYSYYIEGFHWSV-UHFFFAOYSA-N

