161557
  -OEChem-03232016143D

 35 37  0     1  0  0  0  0  0999 V2000
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   -0.4143    2.7034    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.8240   -0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.6937   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.6195   -2.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.2386    2.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -3.0470    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531   -0.6695   -0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    0.3142    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2449    1.5438   -0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6968    0.0505    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323    1.7267   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.4821   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -0.7427    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.0255    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.1659   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.5264   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -1.9297    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -0.4084   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -0.2172    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.6629    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -1.8887    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.4340   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    0.4592    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.4479   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.1948    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.1596   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7262   -0.6364    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    2.4523   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -0.7708   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1787   -0.6496    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
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  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
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 10 25  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 27  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJXSIXMJHKAJOD-LSDHHAIUSA-N/SDF?record_type=3d

> <SMILES>
O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1

> <INCHI_KEY>
KJXSIXMJHKAJOD-LSDHHAIUSA-N

> <FORMULA>
C15H12O8

> <MOLECULAR_WEIGHT>
320.251

> <EXACT_MASS>
320.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.18155496090976567

> <JCHEM_AVERAGE_POLARIZABILITY>
29.1969978170371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5128189463333332

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.754019914552856

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.722177153018091

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045614034631817

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
76.58980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ochromycinone

> <JCHEM_VEBER_RULE>
0

$$$$