72277
  -OEChem-10051720233D

 36 38  0     1  0  0  0  0  0999 V2000
    0.6122    0.6442   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -1.0908    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -2.0400    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.5779   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855    2.1361    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538   -1.3772   -1.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.6853    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.6133    0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -0.5610   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7347   -1.9899    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.7701    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.2272   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.4548   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640   -0.8595    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    1.5805   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -0.9602   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.8123    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    0.2623   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    1.4824   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.1195    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388   -0.6528   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3869   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.5168    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.9518   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -2.6614   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -2.5091    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    2.5305   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -1.7722   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.3831    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0647    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    0.1933   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9091    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    3.3345   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    2.5285    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -2.0535   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.4300    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <INCHI_KEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.2675

> <EXACT_MASS>
306.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022327035310336613

> <JCHEM_AVERAGE_POLARIZABILITY>
29.137041688986052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4915416936666661

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513028720443094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294998430960741

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.9806

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$