Mrv1652305122020442D          

 24 25  0  0  0  0            999 V2000
 9999.103610001.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.895310001.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.366210000.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3108 9998.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.879210001.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.080910000.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0258 9999.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3108 9998.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.797510000.0885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4477 9998.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3845 9999.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.512210000.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2106 9999.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.879310000.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.164810000.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1648 9999.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8793 9998.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5938 9999.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.593810000.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.983010000.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.315610000.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.570510001.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.395510001.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.650410000.4917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18  4  1  0  0  0  0
 14  5  2  0  0  0  0
 16 10  2  0  0  0  0
 22  1  1  6  0  0  0
 21 19  1  1  0  0  0
 23  2  1  6  0  0  0
 24  3  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00025

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
KYOBSHFOBAOFBF-XVFCMESISA-N

> <FORMULA>
C10H13N2O11P

> <MOLECULAR_WEIGHT>
368.1908

> <EXACT_MASS>
368.02569578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646566664527832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.911181674

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8807694070808423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21301296157929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645573647317757

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
70.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carboxy-5'-uridylic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00025

> <GENERIC_NAME>
Orotidylic acid

> <SYNONYMS>
1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylate; 1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-b-D-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylate; 1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-4-Pyrimidinecarboxylic acid; 2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 2,6-dioxo-3-(5-O-phosphono-beta-delta-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 5-(Dihydrogen phosphate)orotidine; 5'-(dihydrogen phosphate) 6-carboxy-uridine; 5'-(dihydrogen phosphate) Orotidine; 5'-OMP; 5'-phosphate Orotidine; 6-carboxy-5'-uridylate; 6-carboxy-5'-uridylic acid; Ometoprim; OMP; Omp (nucleotide); orotidine 5'-(dihydrogen phosphate); Orotidine 5'-(dihydrogen phosphoric acid); Orotidine 5'-monophosphate; Orotidine 5'-phosphate; Orotidine monophosphate; orotidine-5'-phosphate; Orotidylate; Orotidylic acid

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