Mrv1909 03032320242D          

 40 44  0  0  0  0            999 V2000
   -1.4290   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.8872    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   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3846   -3.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -4.1246    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   -1.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -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   -2.8872    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   -5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -6.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -6.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -4.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -5.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -6.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -7.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -6.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -4.1246    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 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 32 39  1  0  0  0  0
 33 38  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03630

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)[C@@]1(O)CCC2=C(C1)C(O)=C1C(=O)C3=C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3)C(=O)C1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O14/c27-7-12(28)26(38)5-4-8-10(6-26)18(31)14-15(16(8)29)19(32)13-9(17(14)30)2-1-3-11(13)39-25-22(35)20(33)21(34)23(40-25)24(36)37/h1-3,12,20-23,25,27-29,31,33-35,38H,4-7H2,(H,36,37)/t12?,20?,21?,22?,23?,25?,26-/m1/s1

> <INCHI_KEY>
ZIBUYHYVRPAANO-PHFPILCYSA-N

> <FORMULA>
C26H26O14

> <MOLECULAR_WEIGHT>
562.48

> <EXACT_MASS>
562.132255517

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.018196146562637

> <JCHEM_AVERAGE_POLARIZABILITY>
53.73744060544676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(8R)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-5,12-dioxo-5,7,8,9,10,12-hexahydrotetracen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.02908399299999964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.745951962813164

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6271234677388207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5704676131063393

> <JCHEM_POLAR_SURFACE_AREA>
251.73999999999995

> <JCHEM_REFRACTIVITY>
130.40159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03630

> <NAME>
Demethyldeoxaglycone doxorubicinol 4-O-b-glucuronide

$$$$