694
  Mrv1909 08272119292D          

 29 32  0  0  1  0            999 V2000
    4.7375    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -2.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -2.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9623    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -0.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0106   -1.6245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0106   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163   -0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9713   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
 10  2  1  6  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 25  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03405

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O)C(C)O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O8/c1-8(22)21(28)6-10-13(11(23)7-21)19(26)16-15(18(10)25)17(24)9-4-3-5-12(29-2)14(9)20(16)27/h3-5,8,11,22-23,25-26,28H,6-7H2,1-2H3/t8?,11-,21-/m0/s1

> <INCHI_KEY>
OWCHPBVMSHIYCQ-VNMREYGJSA-N

> <FORMULA>
C21H20O8

> <MOLECULAR_WEIGHT>
400.383

> <EXACT_MASS>
400.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022379644407487104

> <JCHEM_AVERAGE_POLARIZABILITY>
40.23147394372784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.866076498

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.489542490347928

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.649937770453398

> <JCHEM_PKA_STRONGEST_BASIC>
-3.130929076380688

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
102.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03405

> <NAME>
Daunorubicinol aglycone

> <UNII>
228PJ9T8WQ

$$$$