Mrv0541 02231218262D          

 36 38  0  0  1  0            999 V2000
   14.6775  -14.2322    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   15.3921  -12.9946    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   16.9072  -10.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2486  -15.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7463  -12.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9473  -11.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775  -15.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2486  -17.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8196  -16.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1065  -12.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775  -16.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775  -13.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8196  -14.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3552  -10.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5026  -14.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9796  -12.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525  -14.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8046  -13.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0565   -7.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0498   -9.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059   -8.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748  -11.6801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1268  -11.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8210  -11.3446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7143  -10.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2486  -16.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5341  -16.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9631  -16.2947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5341  -15.4697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9631  -15.4697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1065  -11.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8196  -15.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8703   -9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5648   -8.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9005   -8.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7209   -8.0915    0.0000 C   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  1  0  0  0
 10 31  1  0  0  0  0
 28 11  1  6  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
 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>
DB03501

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](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-ABVWGUQPSA-N

> <FORMULA>
C15H24N2O17P2

> <MOLECULAR_WEIGHT>
566.3018

> <EXACT_MASS>
566.055020376

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019079837964497

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93417510701809

> <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,5R,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>
DB03501

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01576

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Galactose-uridine-5'-diphosphate

> <SYNONYMS>
UDP galactose; UDP-alpha-D-galactose; UDP-D-galactopyranose; UDP-galactose; UDP-α-D-galactopyranose; UDP-α-D-galactose; UDPgal; Uridine diphosphate galactose; Uridine diphosphategalactose; Uridine diphosphogalactose; Uridine pyrophosphogalactose; Uridinediphosphogalactose

$$$$