
 CHEMBL335310

 74 81  0  0  0  0  0  0  0  0999 V2000
    4.0175    0.6365    0.2341 C   0  0  0  0  0
    4.8376    1.9180    0.1000 C   0  0  0  0  0
    3.9349    3.0230   -0.4129 C   0  0  0  0  0
    3.0214    3.5486    0.1965 O   0  0  0  0  0
    4.2837    3.3636   -1.6977 O   0  0  0  0  0
    5.1405    2.3417   -2.1863 C   0  0  0  0  0
    5.9255    1.8739   -0.9753 C   0  0  0  0  0
    7.0979    2.9014   -0.9145 C   0  0  0  0  0
    6.7430    4.1748   -0.1530 C   0  0  0  0  0
    6.4539    4.2553    1.0280 O   0  0  0  0  0
    6.7952    5.2397   -0.9860 O   0  0  0  0  0
    7.5110    4.8609   -2.1522 C   0  0  0  0  0
    7.3903    3.3507   -2.3532 C   0  0  0  0  0
    6.1910    2.8574   -3.1722 C   0  0  0  0  0
    5.6734    3.8491   -4.0380 O   0  0  0  0  0
    8.8341    2.8509   -2.7436 C   0  0  0  0  0
    9.6910    4.1932   -2.9618 C   0  0  0  0  0
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   10.5900    3.9353   -5.4297 C   0  0  0  0  0
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    8.2724   -0.5579   -3.4559 O   0  0  0  0  0
    9.0020    0.6750   -1.6758 O   0  0  0  0  0
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    8.3214    2.4118   -0.3818 O   0  0  0  0  0
   10.4943    1.5613   -3.9708 O   0  0  0  0  0
   10.8316    0.5527   -4.9325 C   0  0  0  0  0
   12.3329    0.5068   -5.0584 C   0  0  0  0  0
   13.0957   -0.2580   -4.1685 C   0  0  0  0  0
   14.4915   -0.2761   -4.2618 C   0  0  0  0  0
   15.1735    0.4771   -5.2346 C   0  0  0  0  0
   14.3913    1.2428   -6.1177 C   0  0  0  0  0
   12.9954    1.2558   -6.0354 C   0  0  0  0  0
   16.6826    0.4666   -5.3283 C   0  0  0  0  0
   17.3448    1.7178   -5.0849 N   0  0  0  0  0
   17.4039    0.8923   -4.1621 N   0  0  0  0  0
   17.3340   -0.5188   -6.2573 C   0  0  0  0  0
   18.0520    0.1043   -7.2277 F   0  0  0  0  0
   18.1815   -1.3497   -5.5971 F   0  0  0  0  0
   16.4274   -1.3090   -6.8905 F   0  0  0  0  0
    6.3895    0.5550   -1.2119 O   0  0  0  0  0
    4.6381   -0.1921    0.5894 H   0  0  0  0  0
    3.5613    0.3417   -0.7174 H   0  0  0  0  0
    3.2021    0.7754    0.9527 H   0  0  0  0  0
    5.2513    2.1777    1.0769 H   0  0  0  0  0
    4.5294    1.5667   -2.6651 H   0  0  0  0  0
    7.1051    5.4572   -2.9668 H   0  0  0  0  0
    6.4868    2.0146   -3.8011 H   0  0  0  0  0
    4.8273    4.1800   -3.6717 H   0  0  0  0  0
   10.7120    3.9967   -2.6048 H   0  0  0  0  0
    9.3119    4.8217   -0.9207 H   0  0  0  0  0
    8.7524    6.9606   -1.3580 H   0  0  0  0  0
    7.8639    4.4960   -5.1627 H   0  0  0  0  0
    8.7735    5.6461   -6.1311 H   0  0  0  0  0
    8.1302    6.1688   -4.5960 H   0  0  0  0  0
   11.7076    5.8762   -3.7164 H   0  0  0  0  0
   10.3375    6.9867   -3.9469 H   0  0  0  0  0
   11.1987    6.3873   -5.3269 H   0  0  0  0  0
   11.5156    3.5373   -5.0074 H   0  0  0  0  0
   10.8724    4.4734   -6.3443 H   0  0  0  0  0
    9.9395    3.1316   -5.7750 H   0  0  0  0  0
    8.5233    1.8290   -4.6815 H   0  0  0  0  0
   10.2417    2.2199   -1.1243 H   0  0  0  0  0
   10.4763   -0.4328   -4.6152 H   0  0  0  0  0
   10.3689    0.7840   -5.8984 H   0  0  0  0  0
   12.6081   -0.8425   -3.3902 H   0  0  0  0  0
   15.0552   -0.8793   -3.5508 H   0  0  0  0  0
   14.8750    1.8531   -6.8796 H   0  0  0  0  0
   12.4309    1.8705   -6.7332 H   0  0  0  0  0
    7.0499    0.3281   -0.5241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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  1 48  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 49  1  0  0  0
  3  5  1  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
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  8 29  1  0  0  0
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  9 10  2  0  0  0
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 16 24  1  0  0  0
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 17 20  1  0  0  0
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 34 35  2  0  0  0
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 45 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335310

>  <PubChem CID>
44353072

>  <Formula>
C29H29F3N2O11

>  <Molecular Weight>
638.549000

>  <IUPAC Name>


>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)OCC7=CC=C(C=C7)C8(N=N8)C(F)(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]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)OCC7=CC=C(C=C7)C8(N=N8)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C29H29F3N2O11/c1-10-19(37)42-17-15(36)25-16-13(35)14(23(2,3)4)24(25)18(20(38)44-22(24)45-27(25,21(39)43-16)26(10,17)40)41-9-11-5-7-12(8-6-11)28(33-34-28)29(30,31)32/h5-8,10,13-18,22,35-36,40H,9H2,1-4H3/t10-,13-,14+,15+,16?,17+,18+,22?,24?,25-,26-,27?/m1/s1

>  <InChI Key>
JJABSUARQICJFK-JEUIAGQCSA-N

