ODE
  Mrv0541 02241214012D          

 35 38  0  0  0  0            999 V2000
   -1.1673    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.5841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5001    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6845   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0891   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -0.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  1  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  1  0  0  0
 11 33  1  6  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 23  1  0  0  0  0
 17 34  1  6  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  6  0  0  0
 24 25  1  0  0  0  0
 25 31  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08320

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@]([H])(C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@]([H])(C(=O)OCC)[C@]2([H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

> <INCHI_KEY>
NHKDFDHHMHBFLG-COPRSSIGSA-N

> <FORMULA>
C24H24O7

> <MOLECULAR_WEIGHT>
424.4432

> <EXACT_MASS>
424.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01232752351060733

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43416426796672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diethyl (1R,2S,3R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.192946251666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.604633871502008

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00233346724256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240732911979086

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
112.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE

$$$$