
 tolylpiperidine, 18n

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0457   -0.5511    0.8636 C   0  0  0  0  0
    2.4623   -0.2601    0.4228 C   0  0  0  0  0
    2.8205    1.0139   -0.1089 C   0  0  0  0  0
    4.1444    1.1999   -0.5398 C   0  0  0  0  0
    5.0889    0.1780   -0.4631 C   0  0  0  0  0
    4.7358   -1.0625    0.0488 C   0  0  0  0  0
    3.4284   -1.2928    0.4744 C   0  0  0  0  0
    3.0585   -2.4930    1.0368 O   0  0  0  0  0
    3.5251   -3.9168    0.3840 S   0  0  0  0  0
    2.9679   -4.0252   -0.9516 O   0  0  0  0  0
    4.9391   -4.1313    0.6315 O   0  0  0  0  0
    2.6835   -5.1118    1.4040 C   0  0  0  0  0
    2.8935   -5.0758    2.7872 C   0  0  0  0  0
    2.2694   -6.0190    3.6163 C   0  0  0  0  0
    2.4687   -6.0123    5.0060 C   0  0  0  0  0
    1.8487   -6.9619    5.8193 C   0  0  0  0  0
    1.0224   -7.9289    5.2544 C   0  0  0  0  0
    0.8124   -7.9490    3.8745 C   0  0  0  0  0
    1.4277   -7.0017    3.0408 C   0  0  0  0  0
    1.2299   -7.0145    1.6488 C   0  0  0  0  0
    1.8551   -6.0739    0.8281 C   0  0  0  0  0
    1.7969    2.1532   -0.2006 C   0  0  0  0  0
    1.6215    2.8819    1.1454 C   0  0  0  0  0
    2.6077    4.0287    1.3382 C   0  0  0  0  0
    2.5050    5.0017    0.2525 N   0  0  0  0  0
    2.8535    4.3821   -1.0226 C   0  0  0  0  0
    1.9772    3.1702   -1.3525 C   0  0  0  0  0
    0.6508    0.2507    1.4926 H   0  0  0  0  0
    0.9701   -1.4629    1.4636 H   0  0  0  0  0
    0.4029   -0.6730   -0.0138 H   0  0  0  0  0
    4.4805    2.1452   -0.9488 H   0  0  0  0  0
    6.1078    0.3553   -0.7999 H   0  0  0  0  0
    5.5069   -1.8236    0.1181 H   0  0  0  0  0
    3.5559   -4.3257    3.2151 H   0  0  0  0  0
    3.1139   -5.2680    5.4681 H   0  0  0  0  0
    2.0138   -6.9476    6.8937 H   0  0  0  0  0
    0.5419   -8.6707    5.8875 H   0  0  0  0  0
    0.1654   -8.7155    3.4537 H   0  0  0  0  0
    0.5894   -7.7673    1.1930 H   0  0  0  0  0
    1.6974   -6.1088   -0.2477 H   0  0  0  0  0
    0.8423    1.6611   -0.4319 H   0  0  0  0  0
    1.7069    2.1938    1.9938 H   0  0  0  0  0
    0.6027    3.2919    1.1843 H   0  0  0  0  0
    2.3849    4.5381    2.2824 H   0  0  0  0  0
    3.6345    3.6543    1.4224 H   0  0  0  0  0
    1.5498    5.3570    0.2060 H   0  0  0  0  0
    2.7364    5.1298   -1.8160 H   0  0  0  0  0
    3.9167    4.1280   -1.0195 H   0  0  0  0  0
    0.9798    3.5566   -1.6069 H   0  0  0  0  0
    2.3474    2.6765   -2.2591 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
tolylpiperidine, 18n

>  <PubChem CID>
25263355

>  <Formula>
C22H23NO3S

>  <Molecular Weight>
381.490000

>  <IUPAC Name>
(2-methyl-3-piperidin-4-ylphenyl) naphthalene-2-sulfonate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC=C1OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C4CCNCC4

>  <Isomeric SMILES>
CC1=C(C=CC=C1OS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C4CCNCC4

>  <InChI Std. ID>
InChI=1S/C22H23NO3S/c1-16-21(18-11-13-23-14-12-18)7-4-8-22(16)26-27(24,25)20-10-9-17-5-2-3-6-19(17)15-20/h2-10,15,18,23H,11-14H2,1H3

>  <InChI Key>
AAWQGWQWNPBUQQ-UHFFFAOYSA-N

