
 CHEMBL341825

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.8701    2.1130   -1.2565 C   0  0  0  0  0
    2.2755    2.2669   -0.6918 C   0  0  0  0  0
    3.1168    1.0120   -0.9576 C   0  0  0  0  0
    4.4725    1.0803   -0.3871 N   0  0  0  0  0
    5.1583   -0.2211   -0.4661 C   0  0  0  0  0
    5.5913   -0.6136   -1.8824 C   0  0  0  0  0
    6.4456    0.4736   -2.5336 C   0  0  0  0  0
    5.7615    1.8484   -2.4356 C   0  0  0  0  0
    5.3273    2.1300   -0.9764 C   0  0  0  0  0
    6.6378    2.9665   -3.0026 C   0  0  0  0  0
    6.2536    3.7334   -4.1366 C   0  0  0  0  0
    7.0897    4.7900   -4.5781 C   0  0  0  0  0
    8.3019    5.0412   -3.9178 C   0  0  0  0  0
    8.6880    4.2768   -2.8246 C   0  0  0  0  0
    7.8630    3.2540   -2.3706 C   0  0  0  0  0
    6.7311    5.6626   -5.7526 C   0  0  0  0  0
    4.9543    3.4390   -4.8489 C   0  0  0  0  0
    0.2716    3.0015   -1.0314 H   0  0  0  0  0
    0.3637    1.2426   -0.8268 H   0  0  0  0  0
    0.8994    1.9915   -2.3448 H   0  0  0  0  0
    2.2133    2.4533    0.3865 H   0  0  0  0  0
    2.7272    3.1501   -1.1538 H   0  0  0  0  0
    3.1361    0.8091   -2.0342 H   0  0  0  0  0
    2.5901    0.1668   -0.4945 H   0  0  0  0  0
    4.5260   -1.0099   -0.0405 H   0  0  0  0  0
    6.0463   -0.1834    0.1786 H   0  0  0  0  0
    6.1620   -1.5488   -1.8432 H   0  0  0  0  0
    4.7113   -0.8123   -2.5054 H   0  0  0  0  0
    7.4244    0.4890   -2.0388 H   0  0  0  0  0
    6.6313    0.2169   -3.5837 H   0  0  0  0  0
    4.8451    1.7843   -3.0279 H   0  0  0  0  0
    6.2139    2.2207   -0.3343 H   0  0  0  0  0
    4.8456    3.1117   -0.9073 H   0  0  0  0  0
    8.9566    5.8422   -4.2537 H   0  0  0  0  0
    9.6288    4.4816   -2.3215 H   0  0  0  0  0
    8.1888    2.6786   -1.5065 H   0  0  0  0  0
    5.7487    6.1218   -5.6022 H   0  0  0  0  0
    6.7301    5.0743   -6.6756 H   0  0  0  0  0
    7.4489    6.4799   -5.8823 H   0  0  0  0  0
    4.9069    2.3818   -5.1311 H   0  0  0  0  0
    4.8336    4.0007   -5.7781 H   0  0  0  0  0
    4.1076    3.6892   -4.2014 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
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341825

>  <PubChem CID>
10609576

>  <Formula>
C16H25N

>  <Molecular Weight>
231.383000

>  <IUPAC Name>
3-(2,3-dimethylphenyl)-1-propylpiperidine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCN1CCCC(C1)C2=C(C(=CC=C2)C)C

>  <Isomeric SMILES>
CCCN1CCCC(C1)C2=C(C(=CC=C2)C)C

>  <InChI Std. ID>
InChI=1S/C16H25N/c1-4-10-17-11-6-8-15(12-17)16-9-5-7-13(2)14(16)3/h5,7,9,15H,4,6,8,10-12H2,1-3H3

>  <InChI Key>
AORDKZRSVBDZJZ-UHFFFAOYSA-N

