
 Salmeterol

 67 68  0  0  0  0  0  0  0  0999 V2000
   -1.3940    0.3963    0.2961 C   0  0  0  0  0
   -0.8842    0.2063   -0.9870 C   0  0  0  0  0
    0.4959    0.1861   -1.1953 C   0  0  0  0  0
    1.3787    0.3606   -0.1211 C   0  0  0  0  0
    0.8558    0.5450    1.1657 C   0  0  0  0  0
   -0.5246    0.5648    1.3721 C   0  0  0  0  0
    2.8701    0.3136   -0.3413 C   0  0  0  0  0
    3.4100   -1.1114   -0.2064 C   0  0  0  0  0
    4.9198   -1.1593   -0.4287 C   0  0  0  0  0
    5.4572   -2.5792   -0.2962 C   0  0  0  0  0
    6.8690   -2.5485   -0.5009 O   0  0  0  0  0
    7.4403   -3.8525   -0.4007 C   0  0  0  0  0
    8.9466   -3.7382   -0.6036 C   0  0  0  0  0
    9.6245   -5.1038   -0.5233 C   0  0  0  0  0
   11.1387   -4.9930   -0.7116 C   0  0  0  0  0
   11.7984   -6.3729   -0.6798 C   0  0  0  0  0
   13.3152   -6.2735   -0.8539 C   0  0  0  0  0
   13.8840   -7.6219   -0.8690 N   0  0  0  0  0
   15.3488   -7.5792   -1.0174 C   0  0  0  0  0
   15.9954   -8.9868   -1.0238 C   0  0  0  0  0
   15.5995   -9.8155   -2.2332 C   0  0  0  0  0
   16.2380   -9.6483   -3.4728 C   0  0  0  0  0
   15.8585  -10.4001   -4.5978 C   0  0  0  0  0
   14.8221  -11.3271   -4.4629 C   0  0  0  0  0
   14.1672  -11.4993   -3.2445 C   0  0  0  0  0
   14.5565  -10.7472   -2.1347 C   0  0  0  0  0
   14.4574  -12.0755   -5.5449 O   0  0  0  0  0
   16.6089  -10.2190   -5.8899 C   0  0  0  0  0
   17.8668  -10.8781   -5.8144 O   0  0  0  0  0
   17.4195   -8.8507   -0.9723 O   0  0  0  0  0
   -2.4684    0.4115    0.4575 H   0  0  0  0  0
   -1.5615    0.0725   -1.8263 H   0  0  0  0  0
    0.8793    0.0324   -2.2014 H   0  0  0  0  0
    1.5222    0.6733    2.0155 H   0  0  0  0  0
   -0.9214    0.7107    2.3732 H   0  0  0  0  0
    3.3661    0.9772    0.3784 H   0  0  0  0  0
    3.1050    0.7160   -1.3349 H   0  0  0  0  0
    2.9122   -1.7684   -0.9308 H   0  0  0  0  0
    3.1744   -1.5057    0.7902 H   0  0  0  0  0
    5.4315   -0.5076    0.2908 H   0  0  0  0  0
    5.1713   -0.7667   -1.4221 H   0  0  0  0  0
    4.9926   -3.2309   -1.0451 H   0  0  0  0  0
    5.2423   -2.9734    0.7035 H   0  0  0  0  0
    7.0024   -4.5016   -1.1681 H   0  0  0  0  0
    7.2231   -4.2724    0.5885 H   0  0  0  0  0
    9.3646   -3.0597    0.1501 H   0  0  0  0  0
    9.1482   -3.2705   -1.5750 H   0  0  0  0  0
    9.2064   -5.7648   -1.2922 H   0  0  0  0  0
    9.4104   -5.5647    0.4490 H   0  0  0  0  0
   11.5626   -4.3608    0.0785 H   0  0  0  0  0
   11.3561   -4.5045   -1.6696 H   0  0  0  0  0
   11.3721   -6.9946   -1.4766 H   0  0  0  0  0
   11.5684   -6.8667    0.2723 H   0  0  0  0  0
   13.7393   -5.6930   -0.0255 H   0  0  0  0  0
   13.5481   -5.7531   -1.7910 H   0  0  0  0  0
   13.4919   -8.1366   -1.6592 H   0  0  0  0  0
   15.7847   -7.0077   -0.1881 H   0  0  0  0  0
   15.6218   -7.0477   -1.9382 H   0  0  0  0  0
   15.7121   -9.5194   -0.1074 H   0  0  0  0  0
   17.0499   -8.9263   -3.5676 H   0  0  0  0  0
   13.3571  -12.2143   -3.1374 H   0  0  0  0  0
   14.0349  -10.8864   -1.1892 H   0  0  0  0  0
   13.7074  -12.6428   -5.2995 H   0  0  0  0  0
   16.7845   -9.1550   -6.0849 H   0  0  0  0  0
   16.0583  -10.6149   -6.7489 H   0  0  0  0  0
   17.7171  -11.6991   -5.3156 H   0  0  0  0  0
   17.7919   -9.7228   -1.1900 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 30  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
M  END

>  <Chemical Name>
Salmeterol

>  <PubChem CID>
5152

>  <Formula>
C25H37NO4

>  <Molecular Weight>
415.574000

>  <IUPAC Name>
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O

>  <InChI Std. ID>
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

>  <InChI Key>
GIIZNNXWQWCKIB-UHFFFAOYSA-N

