Mrv0541 02231218262D          

 39 41  0  0  1  0            999 V2000
   17.8945  -11.3659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5384  -10.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2225  -10.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6552  -12.1364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8312   -9.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2634   -9.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5609  -11.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8318  -12.1364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1408  -12.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8312   -8.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134  -10.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2634   -8.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7797  -11.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3463  -12.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5420   -8.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6038  -10.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5420   -7.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7769  -10.2997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9535  -10.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7769   -9.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1337  -10.2997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3032  -10.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1337   -9.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1337  -11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889  -10.7008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5889  -11.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8711  -10.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711  -11.9394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4580  -12.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568  -10.7008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1568  -11.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8711  -12.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7079  -12.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565  -10.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565  -11.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5207  -13.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2012  -13.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267  -10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03397

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(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-CFRASDGPSA-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>
50.388706252002585

> <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,5S,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>
300.40999999999997

> <JCHEM_REFRACTIVITY>
117.55709999999996

> <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>
DB03397

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-Diphosphate-N-Acetylglucosamine

$$$$