
 gabapentin

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.9295    1.4308   -0.3589 C   0  0  0  0  0
   -0.5074    1.5364    0.1364 C   0  0  0  0  0
   -1.2899    0.2545   -0.1437 C   0  0  0  0  0
   -0.6279   -1.0289    0.4421 C   0  0  0  0  0
    0.8417   -1.0792   -0.0620 C   0  0  0  0  0
    1.6335    0.2023    0.2014 C   0  0  0  0  0
   -1.4239   -2.2454   -0.1174 C   0  0  0  0  0
   -0.9818   -3.6103    0.3506 C   0  0  0  0  0
    0.0284   -3.9158    0.9581 O   0  0  0  0  0
   -1.8398   -4.5719   -0.0521 O   0  0  0  0  0
   -0.6519   -1.0201    1.9994 C   0  0  0  0  0
   -2.0028   -1.0384    2.5592 N   0  0  0  0  0
    0.9327    1.3810   -1.4553 H   0  0  0  0  0
    1.4847    2.3335   -0.0813 H   0  0  0  0  0
   -1.0005    2.3787   -0.3623 H   0  0  0  0  0
   -0.5168    1.7612    1.2081 H   0  0  0  0  0
   -2.3152    0.3707    0.2263 H   0  0  0  0  0
   -1.3788    0.1461   -1.2340 H   0  0  0  0  0
    1.3832   -1.9144    0.3982 H   0  0  0  0  0
    0.8473   -1.2706   -1.1443 H   0  0  0  0  0
    1.7971    0.3277    1.2772 H   0  0  0  0  0
    2.6264    0.1131   -0.2540 H   0  0  0  0  0
   -1.3598   -2.2512   -1.2132 H   0  0  0  0  0
   -2.4846   -2.1397    0.1443 H   0  0  0  0  0
   -1.4411   -5.3989    0.2884 H   0  0  0  0  0
   -0.1344   -0.1418    2.3977 H   0  0  0  0  0
   -0.1097   -1.8854    2.3939 H   0  0  0  0  0
   -2.4596   -0.1446    2.3812 H   0  0  0  0  0
   -1.9380   -1.1145    3.5748 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
M  END

>  <Chemical Name>
gabapentin

>  <PubChem CID>
3446

>  <Formula>
C9H17NO2

>  <Molecular Weight>
171.240000

>  <IUPAC Name>
2-[1-(aminomethyl)cyclohexyl]acetic acid

>  <XlogP>
-1.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)(CC(=O)O)CN

>  <Isomeric SMILES>
C1CCC(CC1)(CC(=O)O)CN

>  <InChI Std. ID>
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

>  <InChI Key>
UGJMXCAKCUNAIE-UHFFFAOYSA-N

