4471188
  -OEChem-10051719473D

 33 35  0     0  0  0  0  0  0999 V2000
    1.7167   -1.7744    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -2.0604    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -2.5445    0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438   -0.8198   -0.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.2712   -1.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    2.0536   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    1.4562    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.0771    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.0699   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -0.3106   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.8519    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.4359    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    0.4295    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    2.3137    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.8037    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    1.5549   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -1.1909   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.0933    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.6790   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -0.6930   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -0.3915   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735    2.6308   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    2.7417    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    3.3895    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    2.4912    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.6242   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.0039    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.6457    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133    1.0679   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -1.3611   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.2856    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -2.9643   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130   -1.0138   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=C(O)C2=C(CC3=C(C(O)=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

> <INCHI_KEY>
IXLRLZOYKJERRA-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0540546136066724

> <JCHEM_AVERAGE_POLARIZABILITY>
28.286267537020397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.881764710333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.389093433518308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.408331525523178

> <JCHEM_PKA_STRONGEST_BASIC>
-5.615277510312799

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
75.58209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$