26248
  -OEChem-10051722383D

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    1.1464   -1.4089   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    3.4943    0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.4473   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    1.7663    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.8055    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.0788    1.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.0274   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    1.2538   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8315   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.1126    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.2854   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.3705    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.0771   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.4855    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6004   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    0.4365   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    3.1627    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -0.8420   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    1.6497   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    2.9282    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752    0.6778    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -3.1560    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.4074    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -4.5313   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -2.7279   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2114    3.7435    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3703   -2.5678   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=CC2=C1C(=O)C1=C(OC(C)=O)C=C(C=C1C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)

> <INCHI_KEY>
TYNLGDBUJLVSMA-UHFFFAOYSA-N

> <FORMULA>
C19H12O8

> <MOLECULAR_WEIGHT>
368.297

> <EXACT_MASS>
368.053217346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36938536794496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.7908109313333331

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730348946098694

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7556645440589325

> <JCHEM_POLAR_SURFACE_AREA>
124.04

> <JCHEM_REFRACTIVITY>
90.67199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacerein

> <JCHEM_VEBER_RULE>
0

$$$$