Mrv0541 02231216022D          

 39 41  0  0  1  0            999 V2000
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   -4.1322   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1322    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8466    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8466    1.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9888    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6077    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8618   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.6077    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0517    0.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1913   -0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5268   -1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.6253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712   -1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02196

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
LFTYTUAZOPRMMI-NESSUJCYSA-N

> <FORMULA>
C17H27N3O17P2

> <MOLECULAR_WEIGHT>
607.3537

> <EXACT_MASS>
607.081569477

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001910539568634

> <JCHEM_AVERAGE_POLARIZABILITY>
51.052652153033236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1791675779187587

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.518527925320075

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02196

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-Diphosphate-N-Acetylgalactosamine

$$$$