Mrv1652309042000222D          

 31 32  0  0  1  0            999 V2000
   16.6783   -8.1241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5032   -8.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7582   -7.3395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0908   -6.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4233   -7.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4031   -6.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944   -7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1933   -8.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9882   -8.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6887   -6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6887   -5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4031   -4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -5.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   -6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8381   -6.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4031   -4.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1694   -7.3395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.3444   -7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5193   -7.3395    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6944   -7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1694   -6.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1694   -8.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5193   -6.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5193   -8.1653    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9799   -6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654   -7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -6.9354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8613   -6.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1609   -7.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858   -6.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  6  0  0  0
  2 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  25  -1  28   1
M  END
> <DATABASE_ID>
FDB022608

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1

> <INCHI_KEY>
RZZPDXZPRHQOCG-OJAKKHQRSA-N

> <FORMULA>
C14H26N4O11P2

> <MOLECULAR_WEIGHT>
488.324

> <EXACT_MASS>
488.107330718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.53836461969057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]ethyl}trimethylazanium

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-7.108613166138413

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2590685279371496

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849943564850884

> <JCHEM_PKA_STRONGEST_BASIC>
-0.032166359698345914

> <JCHEM_POLAR_SURFACE_AREA>
213.49999999999997

> <JCHEM_REFRACTIVITY>
113.58389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022608

> <GENERIC_NAME>
Citicoline

$$$$