Mrv0541 02231216392D          

 37 39  0  0  1  0            999 V2000
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   -1.3626   -3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2796   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8684   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4394   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0105   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -4.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -4.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695   -2.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -2.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -2.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
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 21 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
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  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03041

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9+,10-,11+,12+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HDYANYHVCAPMJV-USQUEEHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06009077434553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
580.034284934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O18P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.676333540666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
580.2853

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9010149783374013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716401031397627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73201272403137

> <JCHEM_POLAR_SURFACE_AREA>
308.6099999999999

> <JCHEM_REFRACTIVITY>
106.32319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Udp-Glucuronic Acid

$$$$