
 CHEMBL254503

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.6937    1.6914   -0.1140 C   0  0  0  0  0
    3.1596    0.4382    0.5728 C   0  0  0  0  0
    3.1542   -0.8327   -0.3290 C   0  0  0  0  0
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    3.9754   -3.5552   -1.3842 C   0  0  0  0  0
    6.0388   -2.5664   -2.3149 C   0  0  0  0  0
    6.9426   -3.2090   -1.2407 C   0  0  0  0  0
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    5.4952   -2.7149   -4.8507 C   0  0  0  0  0
    6.2059   -1.7923   -5.6354 C   0  0  0  0  0
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    3.5814   -2.4279   -6.3243 C   0  0  0  0  0
    4.1714   -3.0157   -5.2039 C   0  0  0  0  0
    7.5087   -3.6783   -3.9645 O   0  0  0  0  0
    2.5831   -1.9065    0.4441 O   0  0  0  0  0
    3.8679    0.1997    1.8346 N   0  0  0  0  0
    3.4286    0.7154    3.0366 C   0  0  0  0  0
    2.4079    1.3825    3.1190 O   0  0  0  0  0
    4.2680    0.3552    4.0698 N   0  0  0  0  0
    4.1420    0.6828    5.4363 C   0  0  0  0  0
    3.1031    1.4533    5.9577 C   0  0  0  0  0
    3.0345    1.7091    7.3281 C   0  0  0  0  0
    4.0100    1.2094    8.1921 C   0  0  0  0  0
    5.0819    0.4617    7.6936 C   0  0  0  0  0
    5.1220    0.1924    6.3125 C   0  0  0  0  0
    6.1315   -0.0916    8.5522 C   0  0  0  0  0
    6.7931   -1.2160    8.3211 N   0  0  0  0  0
    7.6875   -1.3741    9.3446 N   0  0  0  0  0
    7.6150   -0.3650   10.1943 N   0  0  0  0  0
    6.6637    0.4452    9.7010 N   0  0  0  0  0
    6.4155    1.7078   10.3391 C   0  0  0  0  0
    3.5373    2.5702    0.5212 H   0  0  0  0  0
    3.1778    1.8674   -1.0622 H   0  0  0  0  0
    4.7684    1.6264   -0.3055 H   0  0  0  0  0
    2.1113    0.6372    0.8336 H   0  0  0  0  0
    2.4968   -0.6579   -1.1902 H   0  0  0  0  0
    5.1645   -1.5229    0.0328 H   0  0  0  0  0
    5.0289   -0.3625   -1.2941 H   0  0  0  0  0
    4.3041   -3.8517   -0.3819 H   0  0  0  0  0
    4.1483   -4.4019   -2.0535 H   0  0  0  0  0
    2.8885   -3.4256   -1.3833 H   0  0  0  0  0
    6.4793   -1.5837   -2.5375 H   0  0  0  0  0
    6.6492   -4.2432   -1.0340 H   0  0  0  0  0
    6.9259   -2.6539   -0.2993 H   0  0  0  0  0
    7.9878   -3.2195   -1.5674 H   0  0  0  0  0
    5.6766   -4.3760   -3.5158 H   0  0  0  0  0
    7.2296   -1.5281   -5.3772 H   0  0  0  0  0
    6.1843   -0.5098   -7.3676 H   0  0  0  0  0
    3.8491   -1.0793   -7.9818 H   0  0  0  0  0
    2.5548   -2.6696   -6.5857 H   0  0  0  0  0
    3.5875   -3.7086   -4.6017 H   0  0  0  0  0
    7.5119   -4.0393   -4.8687 H   0  0  0  0  0
    1.8002   -1.5555    0.9033 H   0  0  0  0  0
    4.8049   -0.1681    1.7888 H   0  0  0  0  0
    5.0262   -0.2650    3.8297 H   0  0  0  0  0
    2.3176    1.8541    5.3268 H   0  0  0  0  0
    2.2021    2.2889    7.7211 H   0  0  0  0  0
    3.8879    1.3953    9.2541 H   0  0  0  0  0
    5.9392   -0.4142    5.9233 H   0  0  0  0  0
    6.4075    2.4969    9.5840 H   0  0  0  0  0
    7.2084    1.9134   11.0661 H   0  0  0  0  0
    5.4577    1.6534   10.8628 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
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 10 15  1  0  0  0
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 12 13  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 61  1  0  0  0
 28 32  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL254503

>  <PubChem CID>
44447361

>  <Formula>
C23H31N7O3

>  <Molecular Weight>
453.547000

>  <IUPAC Name>
1-[(2R,3S)-3-hydroxy-4-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(CN(C)C(C)C(C1=CC=CC=C1)O)O)NC(=O)NC2=CC=CC(=C2)C3=NN=NN3C

>  <Isomeric SMILES>
C[C@H]([C@H](CN(C)[C@@H](C)[C@H](C1=CC=CC=C1)O)O)NC(=O)NC2=CC=CC(=C2)C3=NN=NN3C

>  <InChI Std. ID>
InChI=1S/C23H31N7O3/c1-15(20(31)14-29(3)16(2)21(32)17-9-6-5-7-10-17)24-23(33)25-19-12-8-11-18(13-19)22-26-27-28-30(22)4/h5-13,15-16,20-21,31-32H,14H2,1-4H3,(H2,24,25,33)/t15-,16+,20+,21-/m1/s1

>  <InChI Key>
BVVNIEMHJMWNCD-QMKUDKLTSA-N

