Mrv1652307172022202D          

 18 19  0  0  0  0            999 V2000
10000.197910001.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.986010001.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4541 9999.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.169810000.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.544510000.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8301 9999.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.544510000.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.974710000.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2603 9999.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2603 9998.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9747 9998.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6892 9998.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6892 9999.6944    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10001.0744 9999.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.407010000.0969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.661910000.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.486910000.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.741810000.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 16  1  1  6  0  0  0
 15 13  1  1  0  0  0
 17  2  1  6  0  0  0
 18  3  1  1  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
YMDB00157

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
PUEDDPCUCPRQNY-ZYUZMQFOSA-O

> <FORMULA>
C11H14NO6

> <MOLECULAR_WEIGHT>
256.232

> <EXACT_MASS>
256.082112185

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.20731172269263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-5.313839270138412

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.72231566472464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.757903592223079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841642628693164

> <JCHEM_POLAR_SURFACE_AREA>
111.10000000000002

> <JCHEM_REFRACTIVITY>
59.012299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00157

> <GENERIC_NAME>
Nicotinate D-ribonucleoside

> <SYNONYMS>
D-ribosylnicotinate; Nicotinate riboside; nicotinic acid ribose; nicotinic acid riboside; ribosylnicotinate

$$$$