Mrv1909 11232015572D          

 53 52  0  0  0  0            999 V2000
    6.7711    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7711    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -0.1508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8028   -0.1508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    0.6334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3903    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0126    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9045    2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.1958    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9794   -0.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7226    0.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3920    1.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    0.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1879    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836   -0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9045    2.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -0.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.6292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.1958    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.6292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -0.1958    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8249    0.6292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -0.1958    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.0658    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9138   -1.2035    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.0029    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.1590    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 26 22  1  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
  7 13  1  6  0  0  0
  5  6  1  0  0  0  0
  8 14  1  6  0  0  0
  9  2  1  1  0  0  0
  7  8  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 15  2  0  0  0  0
 29 33  2  0  0  0  0
 27 34  2  0  0  0  0
 26 30  1  6  0  0  0
  3 16  2  0  0  0  0
 24 35  1  6  0  0  0
 35 36  1  0  0  0  0
  1  2  1  0  0  0  0
 22 37  1  1  0  0  0
 17 18  1  0  0  0  0
 23 38  1  1  0  0  0
  1  6  2  0  0  0  0
 36 39  1  0  0  0  0
 18 19  2  0  0  0  0
 39 40  1  0  0  0  0
  2  3  1  0  0  0  0
 39 41  2  0  0  0  0
 18 20  1  0  0  0  0
 39 42  1  0  0  0  0
  8  9  1  0  0  0  0
 40 43  1  0  0  0  0
 18 21  1  0  0  0  0
 43 44  1  0  0  0  0
 22 23  1  0  0  0  0
 43 45  2  0  0  0  0
  9 10  1  0  0  0  0
 43 46  1  0  0  0  0
 10 11  1  0  0  0  0
 44 47  1  0  0  0  0
 11  7  1  0  0  0  0
 47 48  2  0  0  0  0
 47 17  1  0  0  0  0
  3  4  1  0  0  0  0
 47 49  1  0  0  0  0
 20 12  1  0  0  0  0
 11 12  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  8  21  -1  42  -1  46  -1  49  -1  50   1  51   1  52   1  53   1
M  END
> <DATABASE_ID>
DBSALT003066

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1

> <INCHI_KEY>
OWTGMPPCCUSXIP-FNXFGIETSA-J

> <FORMULA>
C18H22N4Na4O23P4

> <MOLECULAR_WEIGHT>
878.233

> <EXACT_MASS>
877.9216081

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.23712716338454468

> <JCHEM_AVERAGE_POLARIZABILITY>
60.04034015976723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}(oxido)phosphoryl)oxy]phosphonate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-5.322907960333333

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7292649544715566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886861457272994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7872865905572852

> <JCHEM_POLAR_SURFACE_AREA>
404.87

> <JCHEM_REFRACTIVITY>
140.35699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diquafosol tetrasodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003066

> <NAME>
Diquafosol tetrasodium

> <DRUG_DRUGBANK_ID>
DB15919

> <DRUG_NAME>
Diquafosol

> <CAS_NUMBER>
211427-08-6

> <UNII>
X8T9SBH9LL

$$$$