
 valsartan

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.6754    5.6746   -3.7788 C   0  0  0  0  0
    2.0669    5.5965   -2.3116 C   0  0  0  0  0
    3.1185    4.5142   -2.0677 C   0  0  0  0  0
    3.5306    4.4548   -0.5962 C   0  0  0  0  0
    4.5639    3.3745   -0.3863 C   0  0  0  0  0
    4.1933    2.2063   -0.5424 O   0  0  0  0  0
    5.8713    3.6706   -0.0074 N   0  0  0  0  0
    6.7093    2.4885    0.2510 C   0  0  0  0  0
    7.2843    1.8667   -1.0017 C   0  0  0  0  0
    8.2865    2.5029   -1.7424 C   0  0  0  0  0
    8.8061    1.9016   -2.8955 C   0  0  0  0  0
    8.3402    0.6519   -3.3361 C   0  0  0  0  0
    7.3457    0.0151   -2.5809 C   0  0  0  0  0
    6.8199    0.6177   -1.4360 C   0  0  0  0  0
    8.8924    0.0159   -4.5473 C   0  0  0  0  0
   10.2488   -0.3753   -4.5343 C   0  0  0  0  0
   10.8330   -1.0287   -5.6210 C   0  0  0  0  0
   10.0721   -1.3135   -6.7472 C   0  0  0  0  0
    8.7296   -0.9384   -6.7870 C   0  0  0  0  0
    8.1263   -0.2665   -5.7039 C   0  0  0  0  0
    6.7256    0.1210   -5.8370 C   0  0  0  0  0
    5.7941   -0.6230   -6.4654 N   0  0  0  0  0
    4.7215    0.1663   -6.3120 N   0  0  0  0  0
    4.9297    1.3321   -5.6949 N   0  0  0  0  0
    6.2186    1.3172   -5.3840 N   0  0  0  0  0
    6.4460    4.9801    0.4246 C   0  0  0  0  0
    6.7222    6.0789   -0.6443 C   0  0  0  0  0
    5.5829    7.0345   -0.9930 C   0  0  0  0  0
    7.9132    6.9515   -0.1929 C   0  0  0  0  0
    5.8404    5.4617    1.7521 C   0  0  0  0  0
    4.6612    5.5130    2.0597 O   0  0  0  0  0
    6.7806    5.8038    2.6604 O   0  0  0  0  0
    0.9270    6.4590   -3.9299 H   0  0  0  0  0
    1.2483    4.7271   -4.1222 H   0  0  0  0  0
    2.5426    5.9083   -4.4048 H   0  0  0  0  0
    1.1740    5.3882   -1.7112 H   0  0  0  0  0
    2.4501    6.5722   -1.9921 H   0  0  0  0  0
    4.0000    4.6964   -2.6950 H   0  0  0  0  0
    2.7180    3.5415   -2.3802 H   0  0  0  0  0
    2.6617    4.1876    0.0195 H   0  0  0  0  0
    3.8539    5.4206   -0.2314 H   0  0  0  0  0
    6.1129    1.7470    0.7995 H   0  0  0  0  0
    7.5332    2.7294    0.9333 H   0  0  0  0  0
    8.6675    3.4725   -1.4345 H   0  0  0  0  0
    9.5739    2.4241   -3.4625 H   0  0  0  0  0
    6.9588   -0.9549   -2.8866 H   0  0  0  0  0
    6.0245    0.1108   -0.8916 H   0  0  0  0  0
   10.8579   -0.1841   -3.6518 H   0  0  0  0  0
   11.8787   -1.3224   -5.5803 H   0  0  0  0  0
   10.5186   -1.8269   -7.5948 H   0  0  0  0  0
    8.1469   -1.1660   -7.6786 H   0  0  0  0  0
    3.8015   -0.0974   -6.6529 H   0  0  0  0  0
    7.4653    4.6945    0.7209 H   0  0  0  0  0
    7.0322    5.5792   -1.5711 H   0  0  0  0  0
    5.0475    7.3842   -0.1055 H   0  0  0  0  0
    4.8812    6.5699   -1.6834 H   0  0  0  0  0
    5.9555    7.9224   -1.5171 H   0  0  0  0  0
    7.6653    7.5282    0.7054 H   0  0  0  0  0
    8.1944    7.6647   -0.9760 H   0  0  0  0  0
    8.7969    6.3425    0.0227 H   0  0  0  0  0
    6.2653    6.0159    3.4667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 26  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
valsartan

>  <PubChem CID>
60846

>  <Formula>
C24H29N5O3

>  <Molecular Weight>
435.528000

>  <IUPAC Name>
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O

>  <Isomeric SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

>  <InChI Key>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

