Mrv1909 03032320222D          

 32 35  0  0  0  0            999 V2000
   -1.4290   -4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -2.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3845   -3.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -4.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668   -1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -5.3619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -6.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -5.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03629

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11S/c21-7-12(22)20(27)5-4-8-10(6-20)18(25)14-15(16(8)23)19(26)13-9(17(14)24)2-1-3-11(13)31-32(28,29)30/h1-3,12,21-23,25,27H,4-7H2,(H,28,29,30)/t12?,20-/m1/s1

> <INCHI_KEY>
AQNSIDSVPKNANM-VLFLDKFOSA-N

> <FORMULA>
C20H18O11S

> <MOLECULAR_WEIGHT>
466.41

> <EXACT_MASS>
466.056982574

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965781798268845

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81855313263436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
-0.6771071336436835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.74443525089385

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.612613770912305

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976342627254005

> <JCHEM_POLAR_SURFACE_AREA>
198.89

> <JCHEM_REFRACTIVITY>
108.38159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03629

> <NAME>
Demethyldeoxaglycone doxorubicinol 4-O-sulfate

$$$$