
 (R)-Baclofen

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.2222    1.2448   -0.1658 C   0  0  0  0  0
    0.9417    1.9911    0.0370 C   0  0  0  0  0
    0.9688    2.9823    1.0146 C   0  0  0  0  0
   -0.1579    3.2334    1.7927 C   0  0  0  0  0
   -1.3209    2.4868    1.5915 C   0  0  0  0  0
   -1.3688    1.4841    0.6081 C   0  0  0  0  0
   -2.6287    0.6512    0.3804 C   0  0  0  0  0
   -2.9546   -0.1628    1.6445 C   0  0  0  0  0
   -3.9102   -1.2897    1.3662 C   0  0  0  0  0
   -3.9370   -2.0005    0.3743 O   0  0  0  0  0
   -4.7433   -1.5196    2.4008 O   0  0  0  0  0
   -3.7956    1.5642   -0.0735 C   0  0  0  0  0
   -5.0288    0.8382   -0.3644 N   0  0  0  0  0
    2.4023    3.9001    1.2659 Cl  0  0  0  0  0
   -0.2234    0.4714   -0.9317 H   0  0  0  0  0
    1.8221    1.7921   -0.5679 H   0  0  0  0  0
   -0.1387    4.0052    2.5577 H   0  0  0  0  0
   -2.1882    2.6947    2.2155 H   0  0  0  0  0
   -2.4253   -0.0490   -0.4422 H   0  0  0  0  0
   -3.3780    0.4892    2.4179 H   0  0  0  0  0
   -2.0478   -0.6202    2.0598 H   0  0  0  0  0
   -5.3152   -2.2498    2.0865 H   0  0  0  0  0
   -3.4950    2.1148   -0.9734 H   0  0  0  0  0
   -4.0216    2.3131    0.6939 H   0  0  0  0  0
   -4.8445    0.0957   -1.0427 H   0  0  0  0  0
   -5.6981    1.4675   -0.8073 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>
(R)-Baclofen

>  <PubChem CID>
44602

>  <Formula>
C10H12ClNO2

>  <Molecular Weight>
213.661000

>  <IUPAC Name>
(3R)-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=C1[C@@H](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)/t8-/m0/s1

>  <InChI Key>
KPYSYYIEGFHWSV-QMMMGPOBSA-N

