Mrv1909 11262022082D          

 11 11  0  0  0  0            999 V2000
    0.0000   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15960

> <DATABASE_NAME>
drugbank

> <SMILES>
ClN1C(=O)NC(=O)N(Cl)C1=O

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

> <INCHI_KEY>
CEJLBZWIKQJOAT-UHFFFAOYSA-N

> <FORMULA>
C3HCl2N3O3

> <MOLECULAR_WEIGHT>
197.96

> <EXACT_MASS>
196.9394963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9438066319980041

> <JCHEM_AVERAGE_POLARIZABILITY>
14.037508779251205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
0.48961748466666655

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.774802037975791

> <JCHEM_POLAR_SURFACE_AREA>
69.72

> <JCHEM_REFRACTIVITY>
35.400400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-01 g/l

> <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>
DB15960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Troclosene

> <SYNONYMS>
Dichlorocyanuric acid; Dichloroisocyanuric acid; Kyselina dichlorisokyanurova; Troclosene

> <PRODUCTS>
SALUT sterilization water

> <SALTS>
Troclosene sodium

$$$$