Mrv1652307172022332D          

 22 23  0  0  0  0            999 V2000
 9999.478310001.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.266810001.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7347 9999.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.447810000.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.825810000.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1651 9999.6802    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1116 9999.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.825810000.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.7508 9998.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.878310000.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5753 9998.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.255010000.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5406 9999.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5406 9998.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2550 9998.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9695 9998.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9695 9999.6799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10000.3551 9999.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.022510000.0820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.767610000.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.942610000.8666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.687710000.0820    0.0000 C   0  0  2  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
 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
 21  1  1  6  0  0  0
 20  2  1  6  0  0  0
 19  3  1  1  0  0  0
 22 17  1  1  0  0  0
 13  5  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
M2MDB003612

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1

> <INCHI_KEY>
DAYLJWODMCOQEW-TURQNECASA-O

> <FORMULA>
C11H16N2O8P

> <MOLECULAR_WEIGHT>
335.2271

> <EXACT_MASS>
335.06442701

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.046815469947326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-6.244347915138411

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.238873946004625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2136795738389177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6275786986158498

> <JCHEM_POLAR_SURFACE_AREA>
163.41999999999996

> <JCHEM_REFRACTIVITY>
71.70739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23222

> <GENERIC_NAME>
NMN

$$$$