
 CHEMBL391429

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.1167   -1.1935   -0.3093 C   0  0  0  0  0
    1.5756   -1.6770   -1.6575 C   0  0  0  0  0
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    0.3414   -2.4634   -1.4287 N   0  0  0  0  0
    2.2980   -2.0207    0.3857 H   0  0  0  0  0
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    2.0988    0.1541   -2.7218 H   0  0  0  0  0
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    5.5340   -3.2784   -2.5630 H   0  0  0  0  0
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    6.8905   -1.6217    1.1201 H   0  0  0  0  0
    7.3327   -1.4578    3.5459 H   0  0  0  0  0
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    0.5678   -3.3252   -0.9336 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
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  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 17  1  0  0  0
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  7 42  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL391429

>  <PubChem CID>
9848305

>  <Formula>
C22H29N7O4S

>  <Molecular Weight>
487.579000

>  <IUPAC Name>
2-amino-N-[(1S)-1-[2-[[4-(methanesulfonamido)phenyl]methyl]tetrazol-5-yl]-2-phenylmethoxyethyl]-2-methylpropanamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN(N=N2)CC3=CC=C(C=C3)NS(=O)(=O)C)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN(N=N2)CC3=CC=C(C=C3)NS(=O)(=O)C)N

>  <InChI Std. ID>
InChI=1S/C22H29N7O4S/c1-22(2,23)21(30)24-19(15-33-14-17-7-5-4-6-8-17)20-25-28-29(26-20)13-16-9-11-18(12-10-16)27-34(3,31)32/h4-12,19,27H,13-15,23H2,1-3H3,(H,24,30)/t19-/m1/s1

>  <InChI Key>
BAMBKAQVHMOZTO-LJQANCHMSA-N

