Mrv1909 11212216082D          

 24 26  0  0  0  0            999 V2000
   -0.4948   -0.8266    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1682   -1.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.0023    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.5804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    0.5804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -0.5848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    0.8223    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1277    1.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.0064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  4  3  1  0  0  0  0
  8  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 18 17  1  0  0  0  0
 22 23  2  0  0  0  0
 10 15  1  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
DB17145

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].Cl[Ru](Cl)(Cl)(Cl)([N]1=CC2=CC=CC=C2N1)[N]1=CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6N2.4ClH.Na.Ru/c2*1-2-4-7-6(3-1)5-8-9-7;;;;;;/h2*1-5H,(H,8,9);4*1H;;/q;;;;;;+1;+4/p-4

> <INCHI_KEY>
YGDDGJPSWMFECS-UHFFFAOYSA-J

> <FORMULA>
C14H12Cl4N4NaRu

> <MOLECULAR_WEIGHT>
502.14

> <EXACT_MASS>
500.875172

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.981503696649714e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.846352863720284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium tetrachlorobis(1H-2lambda4-indazol-2-yl)ruthenium

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.1518

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.428429704719207

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.793545816657227

> <JCHEM_POLAR_SURFACE_AREA>
41.44

> <JCHEM_REFRACTIVITY>
137.0166

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ruthenium(3+) sodium bis(indazole) tetrachloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17145

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
IT-139

> <SYNONYMS>
Ruthenate(1-), tetrachlorobis(1h-indazole-.kappa.n2)-, sodium (1:1), (oc-6-11)-; Sodium hydride; tetrachloro-bis(1h-indazol-2-yl)ruthenium; Sodium Trans-[Tetrachlorobis(1H-Indazole)Ruthenate(iii)]

$$$$