Mrv1718001051816302D          

 41 43  0  0  0  0            999 V2000
    0.6532    0.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    0.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    2.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    3.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    4.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    3.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.5205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5261   -1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -1.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1962   -1.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4525   -1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2150   -2.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -1.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6297   -1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -2.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -3.2150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -3.9677    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6606   -2.8401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1910   -3.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -4.2747    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.5301   -3.0248    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  1  0  0  0
  1  2  2  0  0  0  0
 24 25  2  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  5  1  1  0  0  0  0
 26 27  2  0  0  0  0
 11 13  2  0  0  0  0
 27 28  1  0  0  0  0
  2  3  1  0  0  0  0
 28 29  2  0  0  0  0
 12 14  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 14 15  1  0  0  0  0
 18 32  1  1  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 16  9  1  1  0  0  0
 20 34  1  1  0  0  0
 16 17  1  0  0  0  0
 19 35  1  1  0  0  0
  6  7  1  0  0  0  0
 33 36  1  0  0  0  0
  7  8  2  0  0  0  0
 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 36 38  1  0  0  0  0
 18 20  1  0  0  0  0
 36 39  2  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  4  37  -1  38  -1  40   1  41   1
M  END
> <DATABASE_ID>
DBSALT002608

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP([O-])([O-])=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1

> <INCHI_KEY>
MKQKPLQMNCXTJE-VEZQGTPESA-L

> <FORMULA>
C22H23N6Na2O8P

> <MOLECULAR_WEIGHT>
576.413

> <EXACT_MASS>
576.11103728

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.687730348682216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium [(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.6469463775076424

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249375850843048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.178875895616517

> <JCHEM_PKA_STRONGEST_BASIC>
2.2306171450486136

> <JCHEM_POLAR_SURFACE_AREA>
184.84

> <JCHEM_REFRACTIVITY>
127.51190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium [(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002608

> <NAME>
Regrelor disodium

> <DRUG_DRUGBANK_ID>
DB05553

> <DRUG_NAME>
Regrelor

> <CAS_NUMBER>
676251-22-2

> <UNII>
6MU6U599QZ

$$$$