Mrv1652305271900242D          

 20 21  0  0  1  0            999 V2000
   22.0177  -14.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1372  -14.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5826  -15.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9672  -15.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1141  -12.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5417  -12.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6851  -10.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2562  -13.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6851  -12.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3996  -11.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3526  -14.2859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0976  -15.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6851  -13.8009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2726  -15.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7877  -15.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9707  -12.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3996  -12.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9707  -11.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6851  -11.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2562  -12.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
 13  9  1  1  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000788

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(=O)NC(=O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
FKCRAVPPBFWEJD-XVFCMESISA-N

> <FORMULA>
C10H12N2O8

> <MOLECULAR_WEIGHT>
288.2109

> <EXACT_MASS>
288.05936537

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.003434122411154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.7876156426666667

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.682367621598052

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8566931418927357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980299871615192

> <JCHEM_POLAR_SURFACE_AREA>
156.63000000000002

> <JCHEM_REFRACTIVITY>
59.870900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orotidine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000788

> <GENERIC_NAME>
Orotidine

> <SYNONYMS>
6-Carboxyuridine; Orotic acid riboside; Orotidine

$$$$