694
  Mrv1909 08272120082D          

 31 34  0  0  1  0            999 V2000
    3.1270   -2.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -1.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5204   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    0.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0569    0.5193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2647    1.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -0.2728    0.0000 O   0  5  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
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  29  -1  31  -1
M  END
> <DATABASE_ID>
DBMET03409

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O10S/c1-8(21)20(26)6-5-9-11(7-20)18(24)14-15(16(9)22)19(25)13-10(17(14)23)3-2-4-12(13)30-31(27,28)29/h2-4,8,21-22,24,26-29H,5-7H2,1H3/p-2/t8?,20-/m1/s1

> <INCHI_KEY>
ZDQZCNKYCKAJNG-CJJBOKGMSA-L

> <FORMULA>
C20H18O10S

> <MOLECULAR_WEIGHT>
450.42

> <EXACT_MASS>
450.063165113

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018337699521528764

> <JCHEM_AVERAGE_POLARIZABILITY>
43.072974430219034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hydroxy({[(8R)-6,8,11-trihydroxy-8-(1-hydroxyethyl)-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxy})-lambda4-sulfanebis(olate)

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.378503484666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.492738198273527

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.743268859875641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2227049134061074

> <JCHEM_POLAR_SURFACE_AREA>
190.64

> <JCHEM_REFRACTIVITY>
106.83789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({1-[(2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl}peroxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03409

> <NAME>
Demethyl deoxydaunorubicinol aglycone-4-O-sulfate

$$$$