
 Desvenlafaxine

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.0979    0.3464   -2.3364 C   0  0  0  0  0
    4.2032    0.8589   -3.7009 N   0  0  0  0  0
    2.9243    0.6871   -4.3983 C   0  0  0  0  0
    4.6093    2.2823   -3.7456 C   0  0  0  0  0
    5.9959    2.6542   -3.1129 C   0  0  0  0  0
    7.1604    1.7825   -3.5822 C   0  0  0  0  0
    8.1664    1.4309   -2.6616 C   0  0  0  0  0
    9.2503    0.6388   -3.0426 C   0  0  0  0  0
    9.3249    0.1638   -4.3438 C   0  0  0  0  0
    8.3453    0.4890   -5.2738 C   0  0  0  0  0
    7.2718    1.3027   -4.8967 C   0  0  0  0  0
   10.3789   -0.6359   -4.6671 O   0  0  0  0  0
    6.2710    4.2093   -3.2098 C   0  0  0  0  0
    6.1614    4.7688   -4.6457 C   0  0  0  0  0
    6.4713    6.2676   -4.7307 C   0  0  0  0  0
    7.8224    6.6057   -4.1168 C   0  0  0  0  0
    7.9025    6.1205   -2.6756 C   0  0  0  0  0
    7.6289    4.6184   -2.5877 C   0  0  0  0  0
    5.2405    4.8697   -2.4406 O   0  0  0  0  0
    5.0743    0.3339   -1.8413 H   0  0  0  0  0
    3.7541   -0.6945   -2.3429 H   0  0  0  0  0
    3.4036    0.9334   -1.7266 H   0  0  0  0  0
    2.6324   -0.3682   -4.4187 H   0  0  0  0  0
    3.0078    1.0068   -5.4426 H   0  0  0  0  0
    2.1168    1.2592   -3.9256 H   0  0  0  0  0
    3.8309    2.8942   -3.2707 H   0  0  0  0  0
    4.6265    2.5689   -4.8032 H   0  0  0  0  0
    5.8738    2.4468   -2.0389 H   0  0  0  0  0
    8.1168    1.7781   -1.6312 H   0  0  0  0  0
   10.0231    0.3850   -2.3254 H   0  0  0  0  0
    8.3935    0.1186   -6.2936 H   0  0  0  0  0
    6.5112    1.5339   -5.6384 H   0  0  0  0  0
   10.2248   -0.9987   -5.5545 H   0  0  0  0  0
    5.1444    4.6429   -5.0306 H   0  0  0  0  0
    6.8412    4.2294   -5.3144 H   0  0  0  0  0
    6.4545    6.5837   -5.7805 H   0  0  0  0  0
    5.6848    6.8373   -4.2191 H   0  0  0  0  0
    8.6197    6.1393   -4.7073 H   0  0  0  0  0
    7.9870    7.6876   -4.1537 H   0  0  0  0  0
    8.8999    6.3334   -2.2726 H   0  0  0  0  0
    7.1854    6.6718   -2.0550 H   0  0  0  0  0
    8.4528    4.1091   -3.0988 H   0  0  0  0  0
    7.6608    4.3283   -1.5304 H   0  0  0  0  0
    5.3974    4.6742   -1.5005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
Desvenlafaxine

>  <PubChem CID>
125017

>  <Formula>
C16H25NO2

>  <Molecular Weight>
263.381000

>  <IUPAC Name>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

>  <InChI Key>
KYYIDSXMWOZKMP-UHFFFAOYSA-N

