Mrv1718009301815342D          

 32 32  0  0  0  0            999 V2000
    0.9598   -0.6780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7854   -0.6742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0424    0.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688    0.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    0.1059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7798    1.4308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    0.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -0.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.0145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.8114    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -0.3884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.9696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2103   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -1.1309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1693   -1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.0194    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1767    1.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -1.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  2  0  0  0  0
  3  4  1  0  0  0  0
 15 17  1  0  0  0  0
  9 10  2  0  0  0  0
 15 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11  6  2  0  0  0  0
 19 21  2  0  0  0  0
  5  1  1  0  0  0  0
 19 22  1  0  0  0  0
  7 12  2  0  0  0  0
 20 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3  8  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  6  7  1  0  0  0  0
  5 13  1  1  0  0  0
 11 30  1  0  0  0  0
  2 31  1  6  0  0  0
  1 32  1  6  0  0  0
M  CHG  4  17  -1  22  -1  25   1  29   1
M  END
> <DATABASE_ID>
DBSALT002146

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].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.Na/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);/q;+1/p-1/t9-,11-,12-,13-;/m1./s1

> <INCHI_KEY>
YWAFNFGRBBBSPD-OCMLZEEQSA-M

> <FORMULA>
C14H25N4NaO11P2

> <MOLECULAR_WEIGHT>
510.308

> <EXACT_MASS>
510.08927592

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.021521848651474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-(trimethylazaniumyl)ethyl ({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-7.108613166138413

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.258805107194146

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8439200602610413

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5619728051801234

> <JCHEM_POLAR_SURFACE_AREA>
216.32999999999998

> <JCHEM_REFRACTIVITY>
112.46220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(trimethylammonio)ethyl {[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002146

> <NAME>
Citicoline sodium

> <DRUG_DRUGBANK_ID>
DB12153

> <DRUG_NAME>
Citicoline

> <CAS_NUMBER>
33818-15-4

> <UNII>
7XQ5AKD9YD

$$$$