5280863
  -OEChem-10051719433D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1128   -0.8909   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    2.6247   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.7646    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    2.8281   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -2.9789   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.8694   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    0.4928    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764   -0.7494    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2523    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    1.7099   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5082    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.0408    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    0.5761    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.9185   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -1.8396    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.5947    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.1705    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.1896   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.4487    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -0.4681   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490   -0.5974   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -2.8895   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -0.5315    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.0578    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -0.0920   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.5474    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831   -0.5832   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    2.3567   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5050    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -2.7393    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954   -0.9249    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <INCHI_KEY>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9551061418837139

> <JCHEM_AVERAGE_POLARIZABILITY>
27.594716193157314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.4598647856666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.855745021331886

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3798758258778765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921626650503836

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.8813

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$