3220
  -OEChem-10051721073D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.5416    2.6359   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    2.5369    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.8071    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    2.6101    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -1.5356   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.8267    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.5697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.5569    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -0.8395    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.3126   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.5823    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -1.5188    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.2740   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.8130   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.2490    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.5439   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.5803   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.8502   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    0.5433   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.6060   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -2.6312   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    1.1321   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533    1.0702   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -1.7715   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -2.4936    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781   -0.9665    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    3.0245    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    2.8827    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -2.4895   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

> <INCHI_KEY>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.2369

> <EXACT_MASS>
270.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.40672782323663403

> <JCHEM_AVERAGE_POLARIZABILITY>
26.57511755920581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.821431499

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.291031378388995

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.286292674874626

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359786679140307

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
72.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$