5281670
  -OEChem-03162223323D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.2143   -0.8878    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.6285    0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697    1.7647    0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.8299    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.0752   -2.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -2.9790    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814   -0.8578    0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    0.4943    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    0.2560    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.7474    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.0360    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    1.5115    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    1.7121    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.5766    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.9170    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.1900   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -1.8392    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.5947    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583   -0.1591    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -0.4660   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.4354    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.5889    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -2.8876    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -0.5323   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.0429    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.5858   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.5298    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.3613    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.5055    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -0.2128   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.7401   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.9321   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C(O)=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

> <INCHI_KEY>
YXOLAZRVSSWPPT-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.238

> <EXACT_MASS>
302.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016012653188728213

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37484564177916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.656176699115524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368742132089664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.063175207638123

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.86220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$