Mrv0541 05041406462D          

 49 51  0  0  1  0            999 V2000
    0.7145    3.7125    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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  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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    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    4.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    4.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    5.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0980    6.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    6.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    4.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    5.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  1  0  0  0
  6  3  1  1  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
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  9 26  1  1  0  0  0
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M  END
> <DATABASE_ID>
DB01922

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)N=C(NO)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1

> <INCHI_KEY>
AHRWQUNEPBVNOT-IVJVVCOPSA-N

> <FORMULA>
C18H32N2O15

> <MOLECULAR_WEIGHT>
516.4511

> <EXACT_MASS>
516.180268364

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02221121013574698

> <JCHEM_AVERAGE_POLARIZABILITY>
47.013145311415975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.884625295333334

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.298836608785319

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.835940715238756

> <JCHEM_PKA_STRONGEST_BASIC>
5.356872606385689

> <JCHEM_POLAR_SURFACE_AREA>
283.84000000000003

> <JCHEM_REFRACTIVITY>
115.99180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01922

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam

$$$$