439533
  -OEChem-10051719513D

 34 36  0     1  0  0  0  0  0999 V2000
    0.2793   -0.8741    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.6925    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    2.8227   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7063   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.0292    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6970   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.7147    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.3108    0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0073    1.5274   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923    0.0358    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.7220   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4842   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -0.7429    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.5364   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2072   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.0277    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.9249    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.6475   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.8760    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.4595   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.2245    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.4682    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.4775    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    1.4097   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2143   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.2160    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.8814    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.4250   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -0.6149   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.2285    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.4608   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -3.7826    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.8514   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -0.6807    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  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 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1

> <INCHI_KEY>
CXQWRCVTCMQVQX-LSDHHAIUSA-N

> <FORMULA>
C15H12O7

> <MOLECULAR_WEIGHT>
304.2516

> <EXACT_MASS>
304.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.16531409325668586

> <JCHEM_AVERAGE_POLARIZABILITY>
29.031784137700317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.8163842679999997

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.00135193872008

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.742827034290162

> <JCHEM_PKA_STRONGEST_BASIC>
-4.040608005010741

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
74.60890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$