694
  Mrv1909 08272120022D          

 41 45  0  0  1  0            999 V2000
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    9.0725    0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -1.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9158   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819    0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.7598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1022   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.4774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3878   -0.8898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3264    0.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8164   -0.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3878    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    1.9970    0.0000 O   0  0  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
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 32 33  1  0  0  0  0
 33 37  1  6  0  0  0
 34 32  1  0  0  0  0
 30 34  1  0  0  0  0
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 40 41  2  0  0  0  0
 35  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03408

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(CC3)C(C)OOC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-9(40-41-26-23(34)21(32)22(33)24(39-26)25(35)36)27(37)7-6-10-12(8-27)19(30)15-16(17(10)28)20(31)14-11(18(15)29)4-3-5-13(14)38-2/h3-5,9,21-24,26,28,30,32-34,37H,6-8H2,1-2H3,(H,35,36)/t9?,21-,22-,23+,24-,26?,27+/m0/s1

> <INCHI_KEY>
OLRHBVRBTWUNTF-UEGHOENZSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.507

> <EXACT_MASS>
576.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0180116167059685

> <JCHEM_AVERAGE_POLARIZABILITY>
55.86709089574317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.903290059666666

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.746491057384576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3083808755986506

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4487167667448193

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
134.6904

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 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>
DBMET03408

> <NAME>
Deoxydaunorubicinol aglycone-13-O-β-glucuronide

$$$$