
 CHEMBL592887

 92 95  0  0  0  0  0  0  0  0999 V2000
   13.2704   10.0781    5.2265 C   0  0  0  0  0
   13.3261    9.3745    6.5761 C   0  0  0  0  0
   12.2744    8.2730    6.7261 C   0  0  0  0  0
   10.8362    8.8042    6.7679 C   0  0  0  0  0
    9.7919    7.6835    6.7653 C   0  0  0  0  0
   10.0276    6.7638    5.6895 O   0  0  0  0  0
    9.7111    7.1848    4.4380 C   0  0  0  0  0
    9.0600    8.1948    4.1957 O   0  0  0  0  0
   10.2765    6.3706    3.4577 N   0  0  0  0  0
   11.3347    5.4174    3.8392 C   0  0  0  0  0
   11.6411    4.4097    2.7307 C   0  0  0  0  0
   11.9140    5.1183    1.4806 N   0  0  0  0  0
   10.7536    5.8887    1.0243 C   0  0  0  0  0
   10.3348    6.9198    2.0960 C   0  0  0  0  0
   13.2439    5.3790    1.1681 C   0  0  0  0  0
   14.1515    4.9965    1.9201 O   0  0  0  0  0
   13.6014    6.1640   -0.1209 C   0  0  0  0  0
   13.4426    7.6753    0.0858 C   0  0  0  0  0
   13.9147    8.5048   -1.1107 C   0  0  0  0  0
   13.5798    9.9667   -0.9856 C   0  0  0  0  0
   13.4570   10.7480   -1.9156 O   0  0  0  0  0
   13.4870   10.4076    0.2813 O   0  0  0  0  0
   15.0049    5.8536   -0.4030 N   0  0  0  0  0
   15.5034    5.4932   -1.6310 C   0  0  0  0  0
   14.8198    5.4167   -2.6446 O   0  0  0  0  0
   16.9837    5.2258   -1.6443 C   0  0  0  0  0
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   19.6583    4.7844   -1.5833 C   0  0  0  0  0
   18.9583    5.0746   -0.4105 C   0  0  0  0  0
   17.6186    5.2895   -0.4382 N   0  0  0  0  0
   19.6209    5.1883    0.9190 C   0  0  0  0  0
   18.8617    5.3360    2.0961 C   0  0  0  0  0
   19.4643    5.4387    3.3566 C   0  0  0  0  0
   20.8488    5.3948    3.4770 C   0  0  0  0  0
   21.6296    5.2595    2.3372 C   0  0  0  0  0
   21.0240    5.1638    1.0788 C   0  0  0  0  0
   19.6078    4.6019   -4.0231 O   0  0  0  0  0
   20.8437    3.8662   -4.0891 C   0  0  0  0  0
   20.8538    3.1681   -5.4604 C   0  0  0  0  0
   22.1789    3.3007   -6.2017 C   0  0  0  0  0
   22.6041    4.6942   -6.3247 N   0  0  0  0  0
   22.3958    5.5596   -5.1695 C   0  0  0  0  0
   22.0558    4.7879   -3.9038 C   0  0  0  0  0
   23.2422    5.1131   -7.5025 C   0  0  0  0  0
   23.4535    4.2975   -8.4117 O   0  0  0  0  0
   23.7286    6.5846   -7.6452 C   0  0  0  0  0
   25.0795    6.6823   -7.4735 F   0  0  0  0  0
   23.4631    7.0971   -8.8799 F   0  0  0  0  0
   23.1763    7.4619   -6.7614 F   0  0  0  0  0
   14.1025   10.7831    5.1349 H   0  0  0  0  0
   12.3440   10.6465    5.1054 H   0  0  0  0  0
   13.3435    9.3590    4.4039 H   0  0  0  0  0
   13.2195   10.1101    7.3809 H   0  0  0  0  0
   14.3189    8.9216    6.6861 H   0  0  0  0  0
   12.4739    7.7183    7.6511 H   0  0  0  0  0
   12.4003    7.5617    5.9032 H   0  0  0  0  0
   10.6574    9.4443    5.8989 H   0  0  0  0  0
   10.6966    9.4276    7.6586 H   0  0  0  0  0
    8.7733    8.0845    6.7151 H   0  0  0  0  0
    9.8667    7.1096    7.6959 H   0  0  0  0  0
   11.0463    4.8803    4.7482 H   0  0  0  0  0
   12.2286    6.0105    4.0672 H   0  0  0  0  0
   12.4806    3.7700    3.0194 H   0  0  0  0  0
   10.7759    3.7573    2.5610 H   0  0  0  0  0
   10.9423    6.3722    0.0642 H   0  0  0  0  0
    9.9357    5.1746    0.8691 H   0  0  0  0  0
   11.0597    7.7423    2.1284 H   0  0  0  0  0
    9.3618    7.3537    1.8372 H   0  0  0  0  0
   12.9809    5.8050   -0.9489 H   0  0  0  0  0
   13.9973    7.9796    0.9833 H   0  0  0  0  0
   12.3983    7.9268    0.2856 H   0  0  0  0  0
   13.4289    8.1360   -2.0221 H   0  0  0  0  0
   14.9997    8.4290   -1.2344 H   0  0  0  0  0
   13.3242   11.3703    0.1864 H   0  0  0  0  0
   15.6408    5.7679    0.3899 H   0  0  0  0  0
   17.0826    4.9707   -3.7806 H   0  0  0  0  0
   20.7207    4.6033   -1.5398 H   0  0  0  0  0
   17.7743    5.3702    2.0451 H   0  0  0  0  0
   18.8445    5.5504    4.2427 H   0  0  0  0  0
   21.3168    5.4684    4.4542 H   0  0  0  0  0
   22.7138    5.2299    2.4211 H   0  0  0  0  0
   21.6925    5.0768    0.2281 H   0  0  0  0  0
   20.8518    3.0872   -3.3150 H   0  0  0  0  0
   20.0496    3.5625   -6.0942 H   0  0  0  0  0
   20.6304    2.1033   -5.3206 H   0  0  0  0  0
   22.9741    2.7647   -5.6701 H   0  0  0  0  0
   22.0849    2.8374   -7.1898 H   0  0  0  0  0
   23.3113    6.1328   -4.9896 H   0  0  0  0  0
   21.5905    6.2597   -5.4188 H   0  0  0  0  0
   22.9215    4.1755   -3.6196 H   0  0  0  0  0
   21.8988    5.5141   -3.1015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
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  3  4  1  0  0  0
  3 56  1  0  0  0
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  5  6  1  0  0  0
  5 60  1  0  0  0
  5 61  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 38 39  1  0  0  0
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 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  1  0  0  0
 43 89  1  0  0  0
 43 90  1  0  0  0
 44 91  1  0  0  0
 44 92  1  0  0  0
 45 47  1  0  0  0
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 47 50  1  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL592887

>  <PubChem CID>
45141776

>  <Formula>
C34H42F3N5O8

>  <Molecular Weight>
705.732000

>  <IUPAC Name>
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]oxypyridine-2-carbonyl]amino]pentanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OC4CCN(CC4)C(=O)C(F)(F)F

>  <Isomeric SMILES>
CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=CC(=CC(=N2)C3=CC=CC=C3)OC4CCN(CC4)C(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H42F3N5O8/c1-2-3-7-20-49-33(48)42-18-16-40(17-19-42)31(46)26(10-11-29(43)44)39-30(45)28-22-25(21-27(38-28)23-8-5-4-6-9-23)50-24-12-14-41(15-13-24)32(47)34(35,36)37/h4-6,8-9,21-22,24,26H,2-3,7,10-20H2,1H3,(H,39,45)(H,43,44)/t26-/m0/s1

>  <InChI Key>
BKCCOLCEJXMQII-SANMLTNESA-N

