Mrv1652305012018142D          

 22 23  0  0  0  0            999 V2000
 9999.478110001.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.271510001.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7382 9999.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.454910000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.819510000.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1695 9999.6744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1037 9999.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.819510000.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7585 9998.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.886210000.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5847 9998.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.252110000.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5377 9999.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5377 9998.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2521 9998.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9666 9998.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9666 9999.6733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10000.3565 9999.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.689110000.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.944010000.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.769010000.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.023910000.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13  5  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20  1  1  6  0  0  0
 19 17  1  1  0  0  0
 21  2  1  6  0  0  0
 22  3  1  1  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
YMDB00741

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
JOUIQRNQJGXQDC-ZYUZMQFOSA-O

> <FORMULA>
C11H15NO9P

> <MOLECULAR_WEIGHT>
336.2119

> <EXACT_MASS>
336.048442595

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.664880155700757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-5.437405301471745

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.769972865112575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.200840941351724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319661030900226

> <JCHEM_POLAR_SURFACE_AREA>
157.63000000000002

> <JCHEM_REFRACTIVITY>
69.8852

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00741

> <GENERIC_NAME>
nicotinic acid D-ribonucleotide

> <SYNONYMS>
beta-nicotinate d-ribonucleotide; Nicotinate D-ribonucleotide; nicotinate ribonucleotide; nicotinic acid ribonucleotide

$$$$