3266379
  -OEChem-10051720073D

 32 34  0     0  0  0  0  0  0999 V2000
    1.8442    1.8775   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    2.2390   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -3.0152    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478    2.7754    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    0.7747    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689    0.2679    1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    0.0740   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.2989   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.5231    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.8498    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    1.0351   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.5465   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.8110    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.3543   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844   -2.1994   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.7244   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    1.4237    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.1255   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.3221    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055    0.9487    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418   -0.4214    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.3854    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -3.2722   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.4361   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    1.0428   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.6260   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.3854    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    1.6334    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8541   -0.7888    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    2.4143   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    3.2119    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121    0.9440    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03037

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)

> <INCHI_KEY>
IKFRFGXQHSBCQM-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.247

> <EXACT_MASS>
298.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1889471795036946

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37520450328352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.2493237206666663

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.809635865610428

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9524409795102855

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646822193853204

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
76.42039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$