Mrv0541 02231219292D          

 18 19  0  0  1  0            999 V2000
   27.2188  -16.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0993  -16.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6539  -18.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2693  -17.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5982  -11.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2928  -12.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5514  -15.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1389  -13.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8839  -16.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1389  -17.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5514  -16.0856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9639  -17.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4488  -18.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2188  -14.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8839  -14.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9639  -13.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4488  -13.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1133  -12.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
 11  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002331

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1

> <INCHI_KEY>
AHPWEWASPTZMEK-PEBGCTIMSA-N

> <FORMULA>
C10H14N2O6

> <MOLECULAR_WEIGHT>
258.228

> <EXACT_MASS>
258.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.334607202972002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}acetic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.9660430869288064

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.456212028133127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3958212012333453

> <JCHEM_PKA_STRONGEST_BASIC>
6.163633876430828

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
56.544700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribosylimidazole acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002331

> <GENERIC_NAME>
Imidazoleacetic acid riboside

> <SYNONYMS>
1-b-D-ribofuranosyl-Imidazole-4-acetic acid; 1-beta-delta-ribofuranosyl-Imidazole-4-acetic acid; 1-Ribosylimidazole-4-acetic acid; ribosylimidazole acetic acid; ribosylimidazoleacetate

$$$$