
 Arbaclofen placarbil

 53 53  0  0  0  0  0  0  0  0999 V2000
    1.7576    1.9885   -0.3448 C   0  0  0  0  0
    1.9121    0.8180    0.6238 C   0  0  0  0  0
    1.8581   -0.5034   -0.1552 C   0  0  0  0  0
    3.1934    0.9290    1.4918 C   0  0  0  0  0
    3.1877   -0.1881    2.4037 O   0  0  0  0  0
    2.4919    0.0239    3.5544 C   0  0  0  0  0
    2.1282    1.1142    3.9726 O   0  0  0  0  0
    2.0789   -1.3004    4.1611 C   0  0  0  0  0
    2.1484   -1.2480    5.6820 C   0  0  0  0  0
    0.6604   -1.6019    3.6834 C   0  0  0  0  0
    4.3582    0.8376    0.6511 O   0  0  0  0  0
    4.9790    2.0171    0.4153 C   0  0  0  0  0
    4.6522    3.0966    0.8755 O   0  0  0  0  0
    6.0164    1.8309   -0.4494 N   0  0  0  0  0
    6.8576    2.9272   -0.8866 C   0  0  0  0  0
    6.1383    3.9475   -1.8047 C   0  0  0  0  0
    7.0607    5.1291   -2.1595 C   0  0  0  0  0
    7.3485    6.0063   -0.9634 C   0  0  0  0  0
    6.5669    6.2267   -0.0550 O   0  0  0  0  0
    8.5747    6.5750   -1.0086 O   0  0  0  0  0
    5.6114    3.3117   -3.0885 C   0  0  0  0  0
    6.4563    2.6558   -3.9979 C   0  0  0  0  0
    5.9445    2.1225   -5.1841 C   0  0  0  0  0
    4.5864    2.2399   -5.4699 C   0  0  0  0  0
    3.7331    2.8819   -4.5777 C   0  0  0  0  0
    4.2440    3.4160   -3.3929 C   0  0  0  0  0
    3.9627    1.5945   -6.9375 Cl  0  0  0  0  0
    1.8122    2.9445    0.1851 H   0  0  0  0  0
    0.7846    1.9417   -0.8463 H   0  0  0  0  0
    2.5294    1.9760   -1.1200 H   0  0  0  0  0
    1.0460    0.8260    1.2983 H   0  0  0  0  0
    2.6682   -0.5721   -0.8885 H   0  0  0  0  0
    0.9083   -0.5931   -0.6932 H   0  0  0  0  0
    1.9356   -1.3664    0.5137 H   0  0  0  0  0
    3.1889    1.8668    2.0589 H   0  0  0  0  0
    2.7605   -2.0847    3.8113 H   0  0  0  0  0
    1.5169   -0.4504    6.0886 H   0  0  0  0  0
    3.1740   -1.0603    6.0164 H   0  0  0  0  0
    1.8164   -2.1965    6.1175 H   0  0  0  0  0
   -0.0390   -0.8183    3.9981 H   0  0  0  0  0
    0.3040   -2.5578    4.0780 H   0  0  0  0  0
    0.6186   -1.6494    2.5900 H   0  0  0  0  0
    6.1566    0.8929   -0.7967 H   0  0  0  0  0
    7.7246    2.4821   -1.3872 H   0  0  0  0  0
    7.2257    3.4295    0.0156 H   0  0  0  0  0
    5.2770    4.3463   -1.2537 H   0  0  0  0  0
    6.5979    5.7718   -2.9189 H   0  0  0  0  0
    8.0027    4.7510   -2.5737 H   0  0  0  0  0
    9.0970    6.3661   -1.8049 H   0  0  0  0  0
    7.5212    2.5586   -3.8018 H   0  0  0  0  0
    6.6100    1.6226   -5.8831 H   0  0  0  0  0
    2.6731    2.9766   -4.7978 H   0  0  0  0  0
    3.5642    3.9210   -2.7076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
M  END

>  <Chemical Name>
Arbaclofen placarbil

>  <PubChem CID>
11281011

>  <Formula>
C19H26ClNO6

>  <Molecular Weight>
399.868000

>  <IUPAC Name>
(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(OC(=O)C(C)C)OC(=O)NCC(CC(=O)O)C1=CC=C(C=C1)Cl

>  <Isomeric SMILES>
CC(C)[C@@H](OC(=O)C(C)C)OC(=O)NC[C@H](CC(=O)O)C1=CC=C(C=C1)Cl

>  <InChI Std. ID>
InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1

>  <InChI Key>
JXTAALBWJQJLGN-KSSFIOAISA-N

