Mrv1909 03172203322D          

 22 24  0  0  0  0            999 V2000
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16770

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morin

> <SYNONYMS>
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one; 2',3,4',5,7-Pentahydroxyflavone; Al-Morin; Aurantica; C.I. Natural yellow 8; Calico Yellow

$$$$