Mrv1718011211814212D          

 26 29  0  0  0  0            999 V2000
   -5.9821    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6950    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    1.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 17 23  1  1  0  0  0
 23 26  1  0  0  0  0
 10 19  2  0  0  0  0
  7 20  2  0  0  0  0
 11 22  1  0  0  0  0
 14 21  1  0  0  0  0
 23 25  1  0  0  0  0
 17 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02165

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)[C@@]1(N)CCC2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(C=CC=C1)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-9(22)20(21)7-6-12-13(8-20)19(26)15-14(18(12)25)16(23)10-4-2-3-5-11(10)17(15)24/h2-5,9,22,25-26H,6-8,21H2,1H3/t9?,20-/m1/s1

> <INCHI_KEY>
RCOXTXBXHHYYEZ-HNULZVSHSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92104691499537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
2.5990581637305934

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.572050087656658

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201734553473553

> <JCHEM_PKA_STRONGEST_BASIC>
8.526288886108679

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
96.52269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02165

> <NAME>
Amrubicin Met B

$$$$