
 methylphenidate

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.8502    1.6420    0.5268 C   0  0  0  0  0
    2.2493    1.3605    0.5458 O   0  0  0  0  0
    2.8844    1.6373   -0.6334 C   0  0  0  0  0
    2.3299    2.0841   -1.6324 O   0  0  0  0  0
    4.3830    1.3751   -0.5001 C   0  0  0  0  0
    4.8497    0.4158   -1.6378 C   0  0  0  0  0
    6.3746    0.1751   -1.6761 C   0  0  0  0  0
    6.8583   -0.7049   -0.5272 C   0  0  0  0  0
    6.0723   -2.0100   -0.4946 C   0  0  0  0  0
    4.5685   -1.7543   -0.5002 C   0  0  0  0  0
    4.1538   -0.8955   -1.6128 N   0  0  0  0  0
    5.1308    2.7049   -0.4452 C   0  0  0  0  0
    5.7924    3.0852    0.7338 C   0  0  0  0  0
    6.4602    4.3079    0.8121 C   0  0  0  0  0
    6.4737    5.1676   -0.2834 C   0  0  0  0  0
    5.8200    4.8061   -1.4586 C   0  0  0  0  0
    5.1518    3.5835   -1.5409 C   0  0  0  0  0
    0.4306    1.3390    1.4900 H   0  0  0  0  0
    0.3497    1.0728   -0.2631 H   0  0  0  0  0
    0.6818    2.7162    0.3987 H   0  0  0  0  0
    4.5431    0.8702    0.4611 H   0  0  0  0  0
    4.5787    0.8804   -2.5955 H   0  0  0  0  0
    6.9289    1.1190   -1.6760 H   0  0  0  0  0
    6.6281   -0.3183   -2.6246 H   0  0  0  0  0
    7.9261   -0.9184   -0.6461 H   0  0  0  0  0
    6.7429   -0.1771    0.4263 H   0  0  0  0  0
    6.3432   -2.6192   -1.3665 H   0  0  0  0  0
    6.3485   -2.5875    0.3949 H   0  0  0  0  0
    4.0421   -2.7117   -0.5857 H   0  0  0  0  0
    4.2512   -1.3225    0.4551 H   0  0  0  0  0
    4.3554   -1.3813   -2.4890 H   0  0  0  0  0
    5.7878    2.4333    1.6048 H   0  0  0  0  0
    6.9641    4.5928    1.7320 H   0  0  0  0  0
    6.9871    6.1235   -0.2189 H   0  0  0  0  0
    5.8204    5.4806   -2.3110 H   0  0  0  0  0
    4.6312    3.3322   -2.4636 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 11  1  0  0  0
  6  7  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  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
methylphenidate

>  <PubChem CID>
4158

>  <Formula>
C14H19NO2

>  <Molecular Weight>
233.311000

>  <IUPAC Name>
methyl 2-phenyl-2-piperidin-2-ylacetate

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC(=O)C(C1CCCCN1)C2=CC=CC=C2

>  <Isomeric SMILES>
COC(=O)C(C1CCCCN1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3

>  <InChI Key>
DUGOZIWVEXMGBE-UHFFFAOYSA-N

