
 Reboxetine

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.0740    2.7311   -4.7490 C   0  0  0  0  0
   -1.7052    1.3575   -4.8844 C   0  0  0  0  0
   -1.0261    0.4577   -4.0091 O   0  0  0  0  0
   -1.4377   -0.8545   -4.0141 C   0  0  0  0  0
   -2.4294   -1.3658   -4.8613 C   0  0  0  0  0
   -2.7795   -2.7163   -4.8106 C   0  0  0  0  0
   -2.1403   -3.5672   -3.9169 C   0  0  0  0  0
   -1.1505   -3.0714   -3.0679 C   0  0  0  0  0
   -0.7919   -1.7184   -3.1062 C   0  0  0  0  0
    0.1138   -1.1425   -2.2465 O   0  0  0  0  0
    1.1267   -1.9741   -1.6453 C   0  0  0  0  0
    2.4023   -1.0908   -1.4973 C   0  0  0  0  0
    2.2355    0.0559   -0.4692 C   0  0  0  0  0
    3.4251    0.9276   -0.3529 N   0  0  0  0  0
    4.6618    0.1825   -0.6407 C   0  0  0  0  0
    4.5224   -1.3203   -0.3813 C   0  0  0  0  0
    3.5580   -1.9264   -1.2501 O   0  0  0  0  0
    0.6723   -2.6029   -0.3226 C   0  0  0  0  0
   -0.5524   -2.2748    0.2815 C   0  0  0  0  0
   -0.9642   -2.9061    1.4582 C   0  0  0  0  0
   -0.1485   -3.8572    2.0647 C   0  0  0  0  0
    1.0762   -4.1846    1.4913 C   0  0  0  0  0
    1.4773   -3.5712    0.3024 C   0  0  0  0  0
   -1.6005    3.4618   -5.3701 H   0  0  0  0  0
   -0.0231    2.7026   -5.0571 H   0  0  0  0  0
   -1.0951    3.0686   -3.7078 H   0  0  0  0  0
   -1.6055    1.0301   -5.9258 H   0  0  0  0  0
   -2.7640    1.4215   -4.6084 H   0  0  0  0  0
   -2.9552   -0.7393   -5.5734 H   0  0  0  0  0
   -3.5562   -3.1012   -5.4668 H   0  0  0  0  0
   -2.4194   -4.6163   -3.8675 H   0  0  0  0  0
   -0.7005   -3.7633   -2.3637 H   0  0  0  0  0
    1.3885   -2.7917   -2.3321 H   0  0  0  0  0
    2.5825   -0.6227   -2.4754 H   0  0  0  0  0
    2.0501   -0.3573    0.5286 H   0  0  0  0  0
    1.3705    0.6793   -0.7218 H   0  0  0  0  0
    3.3469    1.7003   -1.0139 H   0  0  0  0  0
    4.9217    0.3363   -1.6949 H   0  0  0  0  0
    5.4731    0.5961   -0.0337 H   0  0  0  0  0
    5.4791   -1.8235   -0.5556 H   0  0  0  0  0
    4.2353   -1.5218    0.6577 H   0  0  0  0  0
   -1.2122   -1.5358   -0.1684 H   0  0  0  0  0
   -1.9255   -2.6556    1.8980 H   0  0  0  0  0
   -0.4676   -4.3446    2.9824 H   0  0  0  0  0
    1.7192   -4.9232    1.9629 H   0  0  0  0  0
    2.4308   -3.8598   -0.1354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
Reboxetine

>  <PubChem CID>
65856

>  <Formula>
C19H23NO3

>  <Molecular Weight>
313.397000

>  <IUPAC Name>
(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

>  <InChI Key>
CBQGYUDMJHNJBX-OALUTQOASA-N

