Mrv1909 12061922592D          

 37 39  0  0  0  0            999 V2000
   -1.0895   -1.7970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.5595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    1.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -2.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -2.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -5.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -4.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -4.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0895   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -1.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    0.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -1.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    5.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    2.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    3.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3596    1.3679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0538    1.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9471    2.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5184   -4.2720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2328   -3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8039   -3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2328   -3.0345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8039   -3.0345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3394    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -2.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    4.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    4.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    3.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  6  0  0  0
  1 17  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  1  0  0  0
  2 18  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 22  5  1  6  0  0  0
 23  6  1  6  0  0  0
 30  7  1  6  0  0  0
 26  8  1  1  0  0  0
 27  9  1  6  0  0  0
 10 31  1  0  0  0  0
 28 11  1  1  0  0  0
 13 32  1  0  0  0  0
 14 33  2  0  0  0  0
 19 36  2  0  0  0  0
 25 20  1  1  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02421

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
HSCJRCZFDFQWRP-NYYOCOOHSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17851463048488

> <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}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.996608078666667

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176325128018932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326003066859688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64840938010819

> <JCHEM_POLAR_SURFACE_AREA>
291.53999999999996

> <JCHEM_REFRACTIVITY>
106.45579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine-5'-diphosphate-mannose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02421

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-diphosphate-mannose

$$$$