Mrv0541 02231216472D          

 55 61  0  0  1  0            999 V2000
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    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03219

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@@H]1O)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27-,28-,29-,30-,37+,38-,39-,40+/m0/s1

> <INCHI_KEY>
InChIKey=OQDCVONZQOVIMP-LFGWXRNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
81.78160777190512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
769.330955345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H51NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,8R,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.045728340338344

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
769.8312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.557666178012065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81815772069047

> <JCHEM_PKA_STRONGEST_BASIC>
8.172997497098539

> <JCHEM_POLAR_SURFACE_AREA>
210.97999999999996

> <JCHEM_REFRACTIVITY>
194.21830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-deoxy-β-rhodomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-Deoxy-Beta-Rhodomycin

$$$$