10168
  -OEChem-10051723553D

 29 31  0     0  0  0  0  0  0999 V2000
    1.2271   -3.0172   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663   -2.4301    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    2.8101    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -2.0120    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897   -0.4138    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    1.7947   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -0.2450   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530    1.1243   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -1.6677   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.6914   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.1478   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.0472   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.2185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    0.2317   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    1.5981   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.6121   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    2.1360   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    3.1177   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.9554   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331   -0.1070   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    2.3147   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -3.4744   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -2.5712   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -0.0905    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

> <INCHI_KEY>
FCDLCPWAQCPTKC-UHFFFAOYSA-N

> <FORMULA>
C15H8O6

> <MOLECULAR_WEIGHT>
284.2204

> <EXACT_MASS>
284.032087988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.16857905772119

> <JCHEM_AVERAGE_POLARIZABILITY>
26.620896626424148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.269158339333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.888785008496843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.398774011275812

> <JCHEM_PKA_STRONGEST_BASIC>
-5.646915529565238

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
72.369

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$