Mrv1909 11262022112D          

 12 11  0  0  0  0            999 V2000
   -1.2659   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -1.6495    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -0.8246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8332    0.9235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -0.8566    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
 11  2  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
DBSALT003086

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C1=NC(=O)N(Cl)C(=O)N1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1

> <INCHI_KEY>
MSFGZHUJTJBYFA-UHFFFAOYSA-M

> <FORMULA>
C3Cl2N3NaO3

> <MOLECULAR_WEIGHT>
219.94

> <EXACT_MASS>
218.9214406

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999454433535364

> <JCHEM_AVERAGE_POLARIZABILITY>
13.687630072264188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1,5-dichloro-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olate

> <JCHEM_LOGP>
0.8571182889999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.736871361190002

> <JCHEM_PKA_STRONGEST_BASIC>
-8.220413207380599

> <JCHEM_POLAR_SURFACE_AREA>
76.03999999999999

> <JCHEM_REFRACTIVITY>
46.2724

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003086

> <NAME>
Troclosene sodium

> <DRUG_DRUGBANK_ID>
DB15960

> <DRUG_NAME>
Troclosene

> <CAS_NUMBER>
2893-78-9

> <UNII>
07M9U9U0LK

$$$$