Mrv0541 02231218492D          

 37 39  0  0  1  0            999 V2000
    3.5078   -1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1511    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -0.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -1.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4434    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -1.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4407   -1.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7499   -2.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601   -2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.0113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.0113    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3110    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -0.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1435    0.7266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1360   -0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8986   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    0.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5598    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -1.4266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    1.4304    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
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 30 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03041

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(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-/m1/s1

> <INCHI_KEY>
HDYANYHVCAPMJV-LXQIFKJMSA-N

> <FORMULA>
C15H22N2O18P2

> <MOLECULAR_WEIGHT>
580.2853

> <EXACT_MASS>
580.034284934

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.0017479274249315

> <JCHEM_AVERAGE_POLARIZABILITY>
45.327918968046085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-({[({[(2R,3S,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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9123372974564385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7164010313976272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7320127240313705

> <JCHEM_POLAR_SURFACE_AREA>
308.60999999999996

> <JCHEM_REFRACTIVITY>
106.32319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03041

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UDP-alpha-D-glucuronic acid

> <SYNONYMS>
UDP-alpha-D-glucuronate; UDP-D-glucuronate; UDP-glucuronate; UDP-Glucuronic Acid; UDPglucuronate; uridine diphosphate glucuronic acid; Uridine-5'-diphosphate-glucuronic acid

$$$$