
 Donitriptan

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.7260   -1.8154   -0.2914 C   0  0  0  0  0
   -0.5167   -1.4533   -1.1227 C   0  0  0  0  0
   -1.0271   -0.1058   -0.8677 N   0  0  0  0  0
   -0.0022    0.9396   -0.8316 C   0  0  0  0  0
    1.2511    0.5681   -0.0182 C   0  0  0  0  0
    1.7730   -0.7693   -0.3907 N   0  0  0  0  0
    3.0618   -1.1337    0.0372 C   0  0  0  0  0
    3.9214   -0.2559    0.7218 C   0  0  0  0  0
    5.2197   -0.6277    1.1095 C   0  0  0  0  0
    5.7031   -1.9003    0.8189 C   0  0  0  0  0
    4.8873   -2.7884    0.1253 C   0  0  0  0  0
    3.5987   -2.3991   -0.2691 C   0  0  0  0  0
    7.0240   -2.2874    1.2134 C   0  0  0  0  0
    8.0950   -2.6051    1.5338 N   0  0  0  0  0
   -2.3160    0.2882   -1.2294 C   0  0  0  0  0
   -2.6391    1.4799   -1.2691 O   0  0  0  0  0
   -3.3751   -0.7937   -1.4908 C   0  0  0  0  0
   -3.0092   -1.6737   -2.5488 O   0  0  0  0  0
   -3.8115   -2.7795   -2.6736 C   0  0  0  0  0
   -3.1554   -3.9724   -3.0060 C   0  0  0  0  0
   -3.9019   -5.1552   -3.1954 C   0  0  0  0  0
   -5.2890   -5.0891   -3.0653 C   0  0  0  0  0
   -5.9643   -3.9062   -2.7450 C   0  0  0  0  0
   -5.1998   -2.7492   -2.5546 C   0  0  0  0  0
   -5.7816   -6.3465   -3.3231 N   0  0  0  0  0
   -4.7558   -7.2100   -3.5944 C   0  0  0  0  0
   -3.5660   -6.5112   -3.5167 C   0  0  0  0  0
   -2.1955   -7.0767   -3.7308 C   0  0  0  0  0
   -1.6089   -7.6637   -2.4406 C   0  0  0  0  0
   -0.2762   -8.2288   -2.6594 N   0  0  0  0  0
    0.4400   -1.9344    0.7615 H   0  0  0  0  0
    1.0596   -2.7911   -0.6536 H   0  0  0  0  0
   -1.2902   -2.1943   -0.9083 H   0  0  0  0  0
   -0.2781   -1.5058   -2.1924 H   0  0  0  0  0
    0.2803    1.1417   -1.8725 H   0  0  0  0  0
   -0.4271    1.8649   -0.4255 H   0  0  0  0  0
    1.9897    1.3534   -0.2132 H   0  0  0  0  0
    1.0079    0.5764    1.0524 H   0  0  0  0  0
    3.6108    0.7507    0.9839 H   0  0  0  0  0
    5.8428    0.0933    1.6355 H   0  0  0  0  0
    5.2429   -3.7839   -0.1320 H   0  0  0  0  0
    3.0358   -3.1171   -0.8584 H   0  0  0  0  0
   -4.2969   -0.2629   -1.7569 H   0  0  0  0  0
   -3.5323   -1.3398   -0.5521 H   0  0  0  0  0
   -2.0758   -3.9856   -3.1190 H   0  0  0  0  0
   -7.0462   -3.8752   -2.6636 H   0  0  0  0  0
   -5.7258   -1.8229   -2.3445 H   0  0  0  0  0
   -6.7626   -6.5900   -3.3181 H   0  0  0  0  0
   -4.9572   -8.2486   -3.8221 H   0  0  0  0  0
   -1.5305   -6.2970   -4.1223 H   0  0  0  0  0
   -2.2469   -7.8563   -4.5022 H   0  0  0  0  0
   -2.2674   -8.4477   -2.0480 H   0  0  0  0  0
   -1.5395   -6.8859   -1.6715 H   0  0  0  0  0
   -0.3365   -8.9856   -3.3404 H   0  0  0  0  0
    0.0494   -8.6571   -1.7931 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  3  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
Donitriptan

>  <PubChem CID>
197706

>  <Formula>
C23H25N5O2

>  <Molecular Weight>
403.486000

>  <IUPAC Name>
4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=C(C=C2)C#N)C(=O)COC3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2

>  <InChI Key>
SOHCKWZVTCTQBG-UHFFFAOYSA-N

