
 Tegaserod maleate

 57 55  0  0  0  0  0  0  0  0999 V2000
   -0.7157   -2.5826   -2.0698 H   0  0  0  0  0
    3.7479   -1.5620   -4.8119 H   0  0  0  0  0
    2.1543   -0.8058   -1.5735 C   0  0  0  0  0
    3.6253   -0.4696   -1.3455 C   0  0  0  0  0
    3.8147    1.0247   -1.0604 C   0  0  0  0  0
    5.2951    1.3598   -0.8409 C   0  0  0  0  0
    5.4829    2.8490   -0.5515 C   0  0  0  0  0
    6.8902    3.1365   -0.3666 N   0  0  0  0  0
    7.3648    4.3103   -0.0961 C   0  0  0  0  0
    6.5056    5.4432    0.0483 N   0  0  0  0  0
    8.7716    4.4665    0.0495 N   0  0  0  0  0
    9.3058    5.6981    0.3539 N   0  0  0  0  0
   10.5766    5.8933    0.4095 C   0  0  0  0  0
   11.0953    7.2302    0.7452 C   0  0  0  0  0
   10.3372    8.3526    1.0676 C   0  0  0  0  0
   11.1534    9.4004    1.3177 N   0  0  0  0  0
   12.4115    8.9550    1.1560 C   0  0  0  0  0
   12.4162    7.6315    0.8051 C   0  0  0  0  0
   13.6072    6.9413    0.5774 C   0  0  0  0  0
   14.8258    7.6392    0.7159 C   0  0  0  0  0
   14.8074    9.0186    1.0835 C   0  0  0  0  0
   13.5875    9.6813    1.3051 C   0  0  0  0  0
   15.9860    6.9677    0.4916 O   0  0  0  0  0
   17.2503    7.5125    0.5945 C   0  0  0  0  0
   -0.9895    0.5615    2.5214 C   0  0  0  0  0
   -1.6295    1.7007    2.2105 C   0  0  0  0  0
   -2.7064    1.7355    1.1989 C   0  0  0  0  0
   -3.2633    2.7914    0.9464 O   0  0  0  0  0
   -3.0818    0.6149    0.5509 O   0  0  0  0  0
    0.0871    0.5266    3.5332 C   0  0  0  0  0
    0.6426   -0.5297    3.7874 O   0  0  0  0  0
    0.4637    1.6476    4.1801 O   0  0  0  0  0
    2.0484   -1.8923   -1.7766 H   0  0  0  0  0
    1.7599   -0.2416   -2.4455 H   0  0  0  0  0
    1.5550   -0.5520   -0.6730 H   0  0  0  0  0
    4.2022   -0.7528   -2.2527 H   0  0  0  0  0
    4.0005   -1.0641   -0.4841 H   0  0  0  0  0
    3.2350    1.3004   -0.1516 H   0  0  0  0  0
    3.4297    1.6138   -1.9223 H   0  0  0  0  0
    5.8732    1.0902   -1.7524 H   0  0  0  0  0
    5.6862    0.7713    0.0180 H   0  0  0  0  0
    4.9209    3.1132    0.3716 H   0  0  0  0  0
    5.0932    3.4406   -1.4097 H   0  0  0  0  0
    5.4847    5.3679   -0.0573 H   0  0  0  0  0
    6.8976    6.3720    0.2582 H   0  0  0  0  0
    9.3885    3.6487   -0.0809 H   0  0  0  0  0
   11.2685    5.0818    0.2012 H   0  0  0  0  0
    9.2567    8.4012    1.1181 H   0  0  0  0  0
   10.8594   10.3666    1.5842 H   0  0  0  0  0
   13.5988    5.8956    0.2986 H   0  0  0  0  0
   15.7265    9.5768    1.1964 H   0  0  0  0  0
   13.5653   10.7272    1.5831 H   0  0  0  0  0
   18.0015    6.7334    0.3526 H   0  0  0  0  0
   17.4325    7.8682    1.6311 H   0  0  0  0  0
   17.3688    8.3511   -0.1247 H   0  0  0  0  0
   -1.2597   -0.3666    2.0245 H   0  0  0  0  0
   -1.3595    2.6287    2.7077 H   0  0  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  4   1   1   2   1  29  -1  32  -1
M  END

>  <Chemical Name>
Tegaserod maleate

>  <PubChem CID>
135899467

>  <Formula>
C20H27N5O5

>  <Molecular Weight>
417.466000

>  <IUPAC Name>
(Z)-but-2-enedioate;hydron;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
[H+].[H+].CCCCCN=C(N)NN=CC1=CNC2=C1C=C(C=C2)OC.C(=CC(=O)[O-])C(=O)[O-]

>  <Isomeric SMILES>
[H+].[H+].CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC.C(=C\C(=O)[O-])\C(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-

>  <InChI Key>
CPDDZSSEAVLMRY-FEQFWAPWSA-N

