Mrv0541 02241221242D          
 
 36 38  0  0  1  0            999 V2000
   17.2520   -9.2686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2116   -9.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6110   -8.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0094  -10.0763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9312   -9.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2049   -8.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349   -9.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1844  -10.0763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4946  -10.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6513   -9.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9448  -10.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9133   -7.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1478   -9.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6923  -10.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6404   -8.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5620   -9.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3546   -7.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7370   -9.6084    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.9120   -9.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335  -10.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -8.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0904   -9.6049    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620   -9.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835  -10.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   -8.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478  -10.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8373   -9.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478  -10.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1233  -10.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8373  -11.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2620  -11.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233  -10.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4092   -9.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8373  -12.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092  -11.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995  -10.0137    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
  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>
DB01861

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <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-JZMIEXBBSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.00190798379645

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39041999146114

> <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,3R,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_NEUTRAL_CHARGE>
-2

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01861

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01669; EXPT03198; DB04355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine diphosphate glucose

> <SYNONYMS>
5'-Diphosphoglucose; Co-galactoisomerase; Co-waldenase; Cogalactoisomerase; UDP-Glucose; UDPG; Uridine 5'-pyrophosphate glucose ester; Uridine-5'-Diphosphoglucose

$$$$