694
  Mrv1909 08272119422D          

 27 30  0  0  1  0            999 V2000
    3.3669   -2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568    0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -1.5848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7603   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03407

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(O)=CC=C3)C(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-8(21)20(27)6-5-9-11(7-20)18(25)14-15(16(9)23)19(26)13-10(17(14)24)3-2-4-12(13)22/h2-4,8,21-23,25,27H,5-7H2,1H3/t8?,20-/m1/s1

> <INCHI_KEY>
RTZULKSCORFIAF-CJJBOKGMSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012251205510979723

> <JCHEM_AVERAGE_POLARIZABILITY>
37.524948837573405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.6737875149999994

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.87835325981182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.075352663651012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1289229426562657

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
96.84609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-1,6,8,11-tetrahydroxy-8-(1-hydroxyethyl)-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03407

> <NAME>
Demethyl deoxydaunorubicinol aglycone

$$$$