
 venlafaxine

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.6329   -0.4160    0.4800 C   0  0  0  0  0
    2.4463    0.1397   -0.8578 N   0  0  0  0  0
    1.0273    0.1024   -1.2226 C   0  0  0  0  0
    2.9591    1.5231   -0.9770 C   0  0  0  0  0
    4.5000    1.7300   -0.7721 C   0  0  0  0  0
    5.3733    0.7720   -1.5819 C   0  0  0  0  0
    5.0646    0.3952   -2.8943 C   0  0  0  0  0
    5.8834   -0.4992   -3.5914 C   0  0  0  0  0
    7.0249   -1.0357   -2.9966 C   0  0  0  0  0
    7.3577   -0.6532   -1.7001 C   0  0  0  0  0
    6.5342    0.2341   -0.9981 C   0  0  0  0  0
    7.7350   -1.9040   -3.7793 O   0  0  0  0  0
    8.6528   -2.7529   -3.1001 C   0  0  0  0  0
    4.8976    3.2516   -0.9290 C   0  0  0  0  0
    4.4874    3.8642   -2.2866 C   0  0  0  0  0
    4.9009    5.3323   -2.4302 C   0  0  0  0  0
    6.3881    5.5320   -2.1732 C   0  0  0  0  0
    6.7912    4.9796   -0.8118 C   0  0  0  0  0
    6.4043    3.5052   -0.6770 C   0  0  0  0  0
    4.1730    3.9855    0.0835 O   0  0  0  0  0
    3.6948   -0.5129    0.7262 H   0  0  0  0  0
    2.2188   -1.4301    0.5339 H   0  0  0  0  0
    2.1485    0.1926    1.2520 H   0  0  0  0  0
    0.6494   -0.9255   -1.2029 H   0  0  0  0  0
    0.8811    0.4662   -2.2459 H   0  0  0  0  0
    0.4121    0.7108   -0.5497 H   0  0  0  0  0
    2.4160    2.1717   -0.2765 H   0  0  0  0  0
    2.6986    1.8698   -1.9832 H   0  0  0  0  0
    4.6750    1.4875    0.2869 H   0  0  0  0  0
    4.1717    0.7692   -3.3883 H   0  0  0  0  0
    5.6161   -0.7929   -4.6030 H   0  0  0  0  0
    8.2521   -1.0204   -1.2085 H   0  0  0  0  0
    6.8133    0.5075    0.0173 H   0  0  0  0  0
    9.0088   -3.5004   -3.8155 H   0  0  0  0  0
    8.1687   -3.2867   -2.2750 H   0  0  0  0  0
    9.5216   -2.1880   -2.7480 H   0  0  0  0  0
    3.3996    3.8362   -2.4098 H   0  0  0  0  0
    4.9303    3.2932   -3.1096 H   0  0  0  0  0
    4.6517    5.6831   -3.4383 H   0  0  0  0  0
    4.3227    5.9495   -1.7313 H   0  0  0  0  0
    6.9656    5.0300   -2.9593 H   0  0  0  0  0
    6.6332    6.5985   -2.2282 H   0  0  0  0  0
    7.8740    5.0864   -0.6801 H   0  0  0  0  0
    6.3162    5.5672   -0.0173 H   0  0  0  0  0
    7.0127    2.9389   -1.3905 H   0  0  0  0  0
    6.6783    3.1721    0.3313 H   0  0  0  0  0
    4.5344    3.7346    0.9515 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
M  END

>  <Chemical Name>
venlafaxine

>  <PubChem CID>
5656

>  <Formula>
C17H27NO2

>  <Molecular Weight>
277.408000

>  <IUPAC Name>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O

>  <Isomeric SMILES>
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O

>  <InChI Std. ID>
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

>  <InChI Key>
PNVNVHUZROJLTJ-UHFFFAOYSA-N

