
 CHEMBL512609

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.6514   -0.9454    1.1090 C   0  0  0  0  0
   -1.3346   -1.7785    0.2282 C   0  0  0  0  0
   -0.6316   -2.4812   -0.7472 C   0  0  0  0  0
    0.7582   -2.3487   -0.8371 C   0  0  0  0  0
    1.4761   -1.5256    0.0524 C   0  0  0  0  0
    0.7390   -0.8206    1.0209 C   0  0  0  0  0
    2.9491   -1.3451    0.0043 C   0  0  0  0  0
    3.7807   -2.3616   -0.2697 C   0  0  0  0  0
    5.2251   -2.1146   -0.3262 C   0  0  0  0  0
    6.0279   -3.0016   -0.5925 O   0  0  0  0  0
    5.6776   -0.7514   -0.0417 C   0  0  0  0  0
    7.0296   -0.4144   -0.0646 C   0  0  0  0  0
    7.4347    0.8880    0.2435 C   0  0  0  0  0
    6.4951    1.8664    0.5753 C   0  0  0  0  0
    5.1367    1.5122    0.5986 C   0  0  0  0  0
    4.7284    0.2117    0.2804 C   0  0  0  0  0
    3.3801   -0.0548    0.3028 O   0  0  0  0  0
    6.7479    3.1584    0.9500 O   0  0  0  0  0
    7.9030    3.8052    0.3875 C   0  0  0  0  0
    7.5891    5.3073    0.1832 C   0  0  0  0  0
    7.4259    6.0088    1.5408 C   0  0  0  0  0
    8.6360    5.7335    2.4408 C   0  0  0  0  0
    8.8445    4.2186    2.5387 C   0  0  0  0  0
    9.0602    3.6825    1.2337 O   0  0  0  0  0
   10.0381    3.9568    3.4418 C   0  0  0  0  0
   11.2147    3.9741    3.1140 O   0  0  0  0  0
    9.6939    3.7801    4.7343 O   0  0  0  0  0
    9.7530    6.4203    1.8290 O   0  0  0  0  0
    7.3029    7.4241    1.3086 O   0  0  0  0  0
    6.4140    5.5245   -0.6110 O   0  0  0  0  0
    8.7781    1.1392    0.2328 O   0  0  0  0  0
    8.0252   -1.3133   -0.3692 O   0  0  0  0  0
    1.4162   -3.0279   -1.8293 O   0  0  0  0  0
   -1.1984   -0.3895    1.8667 H   0  0  0  0  0
   -2.4153   -1.8756    0.2980 H   0  0  0  0  0
   -1.1812   -3.1213   -1.4312 H   0  0  0  0  0
    1.2447   -0.1641    1.7267 H   0  0  0  0  0
    3.4559   -3.3736   -0.4719 H   0  0  0  0  0
    4.3923    2.2616    0.8589 H   0  0  0  0  0
    8.1321    3.3905   -0.6020 H   0  0  0  0  0
    8.4194    5.7730   -0.3624 H   0  0  0  0  0
    6.4973    5.6872    2.0258 H   0  0  0  0  0
    8.4974    6.1899    3.4267 H   0  0  0  0  0
    7.9790    3.7228    2.9951 H   0  0  0  0  0
   10.5487    3.6245    5.1909 H   0  0  0  0  0
   10.5473    5.8501    1.8884 H   0  0  0  0  0
    8.2262    7.7488    1.2348 H   0  0  0  0  0
    6.1845    6.4659   -0.4775 H   0  0  0  0  0
    9.2006    0.2914   -0.0150 H   0  0  0  0  0
    7.5961   -2.1819   -0.5548 H   0  0  0  0  0
    0.7698   -3.5166   -2.3651 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 30  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
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 22 23  1  0  0  0
 22 28  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 44  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
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 28 46  1  0  0  0
 29 47  1  0  0  0
 30 48  1  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
 33 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL512609

>  <PubChem CID>
10183148

>  <Formula>
C21H18O12

>  <Molecular Weight>
462.363000

>  <IUPAC Name>
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

>  <InChI Key>
ARCCSELFQKSKDR-ZFORQUDYSA-N

