Mrv1909 04232020262D          

 54 60  0  0  1  0            999 V2000
    0.3343    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
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 18  2  1  1  0  0  0
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 38 54  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01806

> <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=C2C1)C(=O)C1=C(C(O)=CC=C1)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1

> <INCHI_KEY>
OXPCRXLITLBLEY-ZVNFQBCFSA-N

> <FORMULA>
C40H51NO13

> <MOLECULAR_WEIGHT>
753.8318

> <EXACT_MASS>
753.336040723

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.746878503064524

> <JCHEM_AVERAGE_POLARIZABILITY>
81.18475635583506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.232667776633232

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.302625430577754

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.63046332148161

> <JCHEM_PKA_STRONGEST_BASIC>
9.058326160309301

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999994

> <JCHEM_REFRACTIVITY>
193.01080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01806

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10-decarboxymethylaclacinomycin A

> <SYNONYMS>
DCMAA

$$$$