
 CHEMBL339997

 69 75  0  0  0  0  0  0  0  0999 V2000
    1.3651    3.5741   -2.4960 C   0  0  0  0  0
    2.7913    3.7583   -2.0007 C   0  0  0  0  0
    2.8399    4.3600   -0.6146 C   0  0  0  0  0
    2.1211    4.0484    0.3218 O   0  0  0  0  0
    3.8823    5.2434   -0.4949 O   0  0  0  0  0
    4.5738    5.3356   -1.7398 C   0  0  0  0  0
    3.6340    4.7552   -2.7894 C   0  0  0  0  0
    4.6156    4.2230   -3.8818 C   0  0  0  0  0
    4.7150    5.3155   -4.9289 C   0  0  0  0  0
    3.8752    5.5735   -5.7765 O   0  0  0  0  0
    5.8293    6.0549   -4.7050 O   0  0  0  0  0
    6.7813    5.2800   -3.9838 C   0  0  0  0  0
    6.0542    4.1470   -3.2761 C   0  0  0  0  0
    5.8164    4.4303   -1.7783 C   0  0  0  0  0
    5.5020    3.2478   -1.0591 O   0  0  0  0  0
    6.6031    2.8059   -3.8301 C   0  0  0  0  0
    7.3807    3.1830   -5.1799 C   0  0  0  0  0
    7.7305    4.6781   -5.0032 C   0  0  0  0  0
    7.0524    2.7164   -6.6611 C   0  0  0  0  0
    7.1727    1.1843   -6.8306 C   0  0  0  0  0
    5.6890    3.1514   -7.2007 C   0  0  0  0  0
    8.1194    3.3053   -7.6357 C   0  0  0  0  0
    7.4279    1.7036   -3.1278 C   0  0  0  0  0
    6.7413    0.4445   -3.7228 C   0  0  0  0  0
    7.1914   -0.6895   -3.6834 O   0  0  0  0  0
    5.5560    0.7873   -4.3366 O   0  0  0  0  0
    5.2907    2.0558   -3.8197 C   0  0  0  0  0
    4.3094    2.9183   -4.3901 O   0  0  0  0  0
    7.4261    1.8115   -1.7279 O   0  0  0  0  0
    8.2770    0.8778   -1.0633 C   0  0  0  0  0
    8.2369    1.1630    0.4105 C   0  0  0  0  0
    8.1583    0.1191    1.3328 C   0  0  0  0  0
    8.0825    0.3638    2.7061 C   0  0  0  0  0
    8.1020    1.6687    3.2153 C   0  0  0  0  0
    8.2154    2.7107    2.2885 C   0  0  0  0  0
    8.2980    2.4624    0.9168 C   0  0  0  0  0
    8.4288    3.5050    0.0815 F   0  0  0  0  0
    8.2405    3.9835    2.7148 F   0  0  0  0  0
    7.9454    1.9878    4.5823 N   0  0  0  0  0
    8.5603    1.2471    5.3727 N   0  0  0  0  0
    9.1248    0.5829    6.1088 N   0  0  0  0  0
    7.9752   -0.6815    3.5403 F   0  0  0  0  0
    8.1469   -1.1487    0.8972 F   0  0  0  0  0
    2.7756    5.8148   -3.2370 O   0  0  0  0  0
    1.3539    3.2762   -3.5493 H   0  0  0  0  0
    0.7662    4.4837   -2.3807 H   0  0  0  0  0
    0.8622    2.7894   -1.9198 H   0  0  0  0  0
    3.2617    2.7767   -1.9272 H   0  0  0  0  0
    4.8249    6.3838   -1.9381 H   0  0  0  0  0
    7.3220    5.9452   -3.3017 H   0  0  0  0  0
    6.6807    4.8959   -1.2949 H   0  0  0  0  0
    5.4923    3.4837   -0.1090 H   0  0  0  0  0
    8.3800    2.7350   -5.0741 H   0  0  0  0  0
    7.7077    5.2489   -5.9335 H   0  0  0  0  0
    8.7532    4.7508   -4.6108 H   0  0  0  0  0
    8.0514    0.7896   -6.3096 H   0  0  0  0  0
    7.2786    0.9066   -7.8869 H   0  0  0  0  0
    6.2842    0.6543   -6.4895 H   0  0  0  0  0
    5.5803    4.2368   -7.1768 H   0  0  0  0  0
    4.8622    2.6875   -6.6631 H   0  0  0  0  0
    5.5723    2.8502   -8.2496 H   0  0  0  0  0
    8.0130    4.3857   -7.7693 H   0  0  0  0  0
    8.0264    2.8711   -8.6390 H   0  0  0  0  0
    9.1362    3.0991   -7.2836 H   0  0  0  0  0
    8.4708    1.6989   -3.4599 H   0  0  0  0  0
    4.9190    1.8517   -2.8100 H   0  0  0  0  0
    7.9158   -0.1358   -1.2624 H   0  0  0  0  0
    9.3068    0.9733   -1.4246 H   0  0  0  0  0
    2.3637    5.5663   -4.0916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 48  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 23 65  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 43  1  0  0  0
 33 34  2  0  0  0
 33 42  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 35 36  2  0  0  0
 35 38  1  0  0  0
 36 37  1  0  0  0
 39 40  2  0  0  0
 40 41  2  0  0  0
 44 69  1  0  0  0
M  RAD  1  41   2
M  CHG  2  40   1  41  -1
M  END

>  <Chemical Name>
CHEMBL339997

>  <PubChem CID>
44353145

>  <Formula>
C27H25F4N3O10

>  <Molecular Weight>
627.502000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)OCC7=C(C(=C(C(=C7F)F)N=[N+]=[N-])F)F)O

>  <Isomeric SMILES>
C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)OC5[C@]3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)OCC7=C(C(=C(C(=C7F)F)N=[N+]=[N-])F)F)O

>  <InChI Std. ID>
InChI=1S/C27H25F4N3O10/c1-7-19(36)42-17-16(35)25-10-5-9(23(2,3)4)24(25)18(20(37)43-22(24)44-27(25,21(38)41-10)26(7,17)39)40-6-8-11(28)13(30)15(33-34-32)14(31)12(8)29/h7,9-10,16-18,22,35,39H,5-6H2,1-4H3/t7-,9+,10?,16+,17+,18+,22?,24?,25+,26-,27?/m1/s1

>  <InChI Key>
JMDFCGAPZIZOFO-HBKFHRJQSA-N

