
 CHEMBL460680

 68 69  0  0  0  0  0  0  0  0999 V2000
    4.1326   -1.3868    1.4292 C   0  0  0  0  0
    2.9544   -0.9048    0.5772 C   0  0  0  0  0
    2.7840    0.6102    0.7442 C   0  0  0  0  0
    3.1651   -1.2543   -0.9290 C   0  0  0  0  0
    3.1481   -0.4119   -1.8246 O   0  0  0  0  0
    3.2957   -2.5992   -1.2052 N   0  0  0  0  0
    3.4962   -3.0893   -2.5627 C   0  0  0  0  0
    4.9846   -3.0187   -2.9610 C   0  0  0  0  0
    5.2722   -3.6508   -4.3320 C   0  0  0  0  0
    6.7258   -3.5040   -4.7993 C   0  0  0  0  0
    7.0268   -2.1386   -5.3796 C   0  0  0  0  0
    7.5267   -1.1021   -4.5790 C   0  0  0  0  0
    7.7947    0.1523   -5.1305 C   0  0  0  0  0
    7.5769    0.3812   -6.4883 C   0  0  0  0  0
    7.0912   -0.6425   -7.2982 C   0  0  0  0  0
    6.8159   -1.8945   -6.7473 C   0  0  0  0  0
    7.5489   -3.8298   -3.7602 F   0  0  0  0  0
    6.9360   -4.4863   -5.7322 F   0  0  0  0  0
    2.9606   -4.4814   -2.5800 C   0  0  0  0  0
    3.5551   -5.5604   -2.1050 N   0  0  0  0  0
    2.7002   -6.6064   -2.3315 N   0  0  0  0  0
    1.5838   -6.1889   -2.9065 N   0  0  0  0  0
    1.7347   -4.8623   -3.0593 N   0  0  0  0  0
    0.6472   -4.0806   -3.5920 C   0  0  0  0  0
    0.3614   -4.4079   -5.0540 C   0  0  0  0  0
   -0.7006   -3.5896   -5.5766 O   0  0  0  0  0
   -0.3444   -2.3176   -5.8863 C   0  0  0  0  0
    0.7680   -1.8461   -5.6969 O   0  0  0  0  0
   -1.3628   -1.5883   -6.4204 N   0  0  0  0  0
   -2.6813   -2.0796   -6.7617 C   0  0  0  0  0
   -3.6232   -2.0891   -5.5597 C   0  0  0  0  0
   -5.0160   -2.5699   -5.9617 C   0  0  0  0  0
   -5.9701   -2.6043   -4.7758 C   0  0  0  0  0
   -7.2417   -3.0752   -5.2002 O   0  0  0  0  0
    1.7163   -1.5642    1.0532 N   0  0  0  0  0
    4.1994   -2.4801    1.4649 H   0  0  0  0  0
    4.0469   -1.0339    2.4642 H   0  0  0  0  0
    5.0824   -1.0184    1.0256 H   0  0  0  0  0
    2.5889    0.8821    1.7881 H   0  0  0  0  0
    1.9521    0.9910    0.1399 H   0  0  0  0  0
    3.6870    1.1431    0.4246 H   0  0  0  0  0
    3.4897   -3.2409   -0.4494 H   0  0  0  0  0
    2.9385   -2.4486   -3.2538 H   0  0  0  0  0
    5.5992   -3.5188   -2.2002 H   0  0  0  0  0
    5.2952   -1.9676   -2.9604 H   0  0  0  0  0
    4.5876   -3.2467   -5.0882 H   0  0  0  0  0
    5.0605   -4.7254   -4.2753 H   0  0  0  0  0
    7.7156   -1.2690   -3.5202 H   0  0  0  0  0
    8.1785    0.9514   -4.5013 H   0  0  0  0  0
    7.7916    1.3570   -6.9167 H   0  0  0  0  0
    6.9320   -0.4684   -8.3593 H   0  0  0  0  0
    6.4476   -2.6892   -7.3943 H   0  0  0  0  0
    0.8661   -3.0200   -3.4494 H   0  0  0  0  0
   -0.2382   -4.2855   -2.9784 H   0  0  0  0  0
    0.0287   -5.4478   -5.1510 H   0  0  0  0  0
    1.2576   -4.3104   -5.6800 H   0  0  0  0  0
   -1.1166   -0.6332   -6.6456 H   0  0  0  0  0
   -2.5875   -3.0856   -7.1855 H   0  0  0  0  0
   -3.0717   -1.4191   -7.5435 H   0  0  0  0  0
   -3.6872   -1.0802   -5.1332 H   0  0  0  0  0
   -3.2198   -2.7374   -4.7725 H   0  0  0  0  0
   -4.9575   -3.5711   -6.4068 H   0  0  0  0  0
   -5.4298   -1.9195   -6.7425 H   0  0  0  0  0
   -6.0961   -1.6112   -4.3331 H   0  0  0  0  0
   -5.6023   -3.2827   -3.9999 H   0  0  0  0  0
   -7.5986   -2.4332   -5.8375 H   0  0  0  0  0
    1.7679   -2.5679    0.8899 H   0  0  0  0  0
    0.9296   -1.2240    0.4983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7 19  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 18  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL460680

>  <PubChem CID>
24894012

>  <Formula>
C22H33F2N7O4

>  <Molecular Weight>
497.548000

>  <IUPAC Name>
2-[5-[(1R)-1-[(2-amino-2-methylpropanoyl)amino]-4,4-difluoro-4-phenylbutyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C(=O)NC(CCC(C1=CC=CC=C1)(F)F)C2=NN=NN2CCOC(=O)NCCCCO)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CCC(C1=CC=CC=C1)(F)F)C2=NN=NN2CCOC(=O)NCCCCO)N

>  <InChI Std. ID>
InChI=1S/C22H33F2N7O4/c1-21(2,25)19(33)27-17(10-11-22(23,24)16-8-4-3-5-9-16)18-28-29-30-31(18)13-15-35-20(34)26-12-6-7-14-32/h3-5,8-9,17,32H,6-7,10-15,25H2,1-2H3,(H,26,34)(H,27,33)/t17-/m1/s1

>  <InChI Key>
ATQNZOMJKQGZHT-QGZVFWFLSA-N

