HXP
  Mrv0541 02231215372D          

 21 23  0  0  0  0            999 V2000
   -1.5093   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01644

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

> <INCHI_KEY>
PFQGLFBMMPZYEU-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.025368894213324

> <JCHEM_AVERAGE_POLARIZABILITY>
28.860578468174253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.8408652279999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.75853765462675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.603273721550996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.719105429447693

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
75.3558

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01644

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-dihydroxy-xanthene-9-propionic acid

$$$$