
 CHEMBL331319

 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.2147   -2.6205    0.1386 C   0  0  0  0  0
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    0.8980   -3.9212    3.7917 C   0  0  0  0  0
    0.6694   -3.6283    2.4526 C   0  0  0  0  0
    2.1118   -4.3338    4.1796 F   0  0  0  0  0
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    0.0905   -3.9977    5.7759 H   0  0  0  0  0
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   -8.6008    0.7302   -0.5761 H   0  0  0  0  0
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   -9.7188    2.7046   -2.7820 H   0  0  0  0  0
   -9.2843    5.1111   -1.9614 H   0  0  0  0  0
  -12.1086    6.8882   -0.0843 H   0  0  0  0  0
  -13.5829    6.7337    1.8993 H   0  0  0  0  0
  -14.8402    4.6409    2.3573 H   0  0  0  0  0
  -14.6023    2.6920    0.8238 H   0  0  0  0  0
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   -2.9764   -7.6253    5.2526 H   0  0  0  0  0
   -2.6165   -6.3326    3.1615 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  2  3  1  0  0  0
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 37 69  1  0  0  0
 38 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331319

>  <PubChem CID>
44344259

>  <Formula>
C28H32F2N4O3S

>  <Molecular Weight>
542.646000

>  <IUPAC Name>
(2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)F)C(C1NC(=O)C(CCCCNS(=O)(=O)C3=CC=CC=C3F)N)CC4=CN=CC=C4

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)F)C(C1NC(=O)[C@H](CCCCNS(=O)(=O)C3=CC=CC=C3F)N)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H32F2N4O3S/c29-21-11-12-22-20(17-21)10-13-26(23(22)16-19-6-5-14-32-18-19)34-28(35)25(31)8-3-4-15-33-38(36,37)27-9-2-1-7-24(27)30/h1-2,5-7,9,11-12,14,17-18,23,25-26,33H,3-4,8,10,13,15-16,31H2,(H,34,35)/t23?,25-,26?/m0/s1

>  <InChI Key>
ALVGMHQSSHZIGN-DHWVBAGJSA-N

