Mrv1718010311711572D          

 30 31  0  0  0  0            999 V2000
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  4  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
 22  8  2  0  0  0  0
 23  8  1  0  0  0  0
 10 24  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  2  0  0  0  0
  6 28  1  1  0  0  0
  7 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04262

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C(O)=C(CCC(O)=O)N=C2C(O)=NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10-/m0/s1

> <INCHI_KEY>
ZUXCIPRCLKZSHS-PJKMHFRUSA-N

> <FORMULA>
C14H18N4O9

> <MOLECULAR_WEIGHT>
386.3141

> <EXACT_MASS>
386.107378194

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2673215102806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4,7-dihydroxy-2-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,8-dihydropteridin-6-yl}propanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.7949390670000005

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.354950789029133

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5655917813154367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97417880894555

> <JCHEM_POLAR_SURFACE_AREA>
216.06999999999996

> <JCHEM_REFRACTIVITY>
95.57199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4,7-dihydroxy-2-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04262

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid

$$$$