
 CHEMBL23779

 46 50  0  0  0  0  0  0  0  0999 V2000
    3.2747    0.1044    0.8230 C   0  0  0  0  0
    2.5639    1.2812    0.0864 C   0  0  0  0  0
    2.4104    0.8319   -1.3728 C   0  0  0  0  0
    1.1638    1.3706    0.7320 C   0  0  0  0  0
    3.4093    2.5986    0.3238 C   0  0  0  0  0
    4.9052    2.4421   -0.0274 C   0  0  0  0  0
    5.5216    3.7872    0.3419 C   0  0  0  0  0
    4.4186    4.8211    0.1807 C   0  0  0  0  0
    3.1426    4.0772   -0.2426 C   0  0  0  0  0
    2.5002    4.1963   -1.6019 C   0  0  0  0  0
    1.0222    4.0325   -1.1663 C   0  0  0  0  0
    0.1076    3.6800   -1.8949 O   0  0  0  0  0
    0.8943    4.3256    0.1845 O   0  0  0  0  0
    2.1291    4.9088    0.5068 C   0  0  0  0  0
    2.6502    4.9835    1.8312 O   0  0  0  0  0
    4.0597    5.2390    1.6395 C   0  0  0  0  0
    4.4024    6.7323    1.7646 C   0  0  0  0  0
    5.4641    6.9254    0.6921 C   0  0  0  0  0
    4.9119    6.1166   -0.4864 C   0  0  0  0  0
    3.8213    6.8033   -1.0900 O   0  0  0  0  0
    5.7202    8.7916    0.2560 Br  0  0  0  0  0
    5.0142    4.4297    2.5078 C   0  0  0  0  0
    5.0478    4.4154    3.7266 O   0  0  0  0  0
    5.9109    3.7725    1.7184 O   0  0  0  0  0
    3.1016    3.3624   -2.5526 O   0  0  0  0  0
    3.4846    0.3583    1.8682 H   0  0  0  0  0
    4.2166   -0.1716    0.3375 H   0  0  0  0  0
    2.6549   -0.8007    0.8252 H   0  0  0  0  0
    3.3710    0.8107   -1.8960 H   0  0  0  0  0
    1.7150    1.4611   -1.9302 H   0  0  0  0  0
    1.9977   -0.1835   -1.4265 H   0  0  0  0  0
    1.2068    1.8425    1.7195 H   0  0  0  0  0
    0.7243    0.3747    0.8686 H   0  0  0  0  0
    0.4496    1.9155    0.1161 H   0  0  0  0  0
    3.3736    2.6860    1.4195 H   0  0  0  0  0
    5.0311    2.2510   -1.0979 H   0  0  0  0  0
    5.3906    1.6393    0.5338 H   0  0  0  0  0
    6.4126    3.9813   -0.2631 H   0  0  0  0  0
    2.5458    5.2032   -2.0222 H   0  0  0  0  0
    2.0441    5.9530    0.1778 H   0  0  0  0  0
    4.7858    6.9987    2.7562 H   0  0  0  0  0
    3.5163    7.3550    1.5899 H   0  0  0  0  0
    6.4359    6.5408    1.0198 H   0  0  0  0  0
    5.6629    5.9375   -1.2622 H   0  0  0  0  0
    4.1449    7.6888   -1.3552 H   0  0  0  0  0
    2.4763    3.2986   -3.3009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 24  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 19  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL23779

>  <PubChem CID>
44459337

>  <Formula>
C17H21BrO7

>  <Molecular Weight>
417.252000

>  <IUPAC Name>


>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1CC2C34C15C(C(=O)OC5OC3(CC(C4O)Br)C(=O)O2)O

>  <Isomeric SMILES>
CC(C)(C)[C@@H]1C[C@@H]2C34C15[C@@H](C(=O)O[C@H]5O[C@]3(C[C@H]([C@@H]4O)Br)C(=O)O2)O

>  <InChI Std. ID>
InChI=1S/C17H21BrO7/c1-14(2,3)7-4-8-17-9(19)6(18)5-15(17,12(22)23-8)25-13-16(7,17)10(20)11(21)24-13/h6-10,13,19-20H,4-5H2,1-3H3/t6-,7+,8-,9+,10-,13+,15-,16?,17?/m1/s1

>  <InChI Key>
ATLYCLODPLWYQA-PTWIHJLESA-N

