Mrv1909 09102020292D          

 23 23  0  0  0  0            999 V2000
    2.8454   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -0.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    0.6014    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.2718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    0.7085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    0.9902    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6  8  2  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  2  13   1  23  -1
M  END
> <DATABASE_ID>
DBSALT001699

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].ClC1=CC=C(\C=N\NC(=[NH2+])N\N=C\C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H/b19-9+,20-10+;

> <INCHI_KEY>
LTWIBTYLSRDGHP-HCURTGQUSA-N

> <FORMULA>
C15H14Cl3N5

> <MOLECULAR_WEIGHT>
370.66

> <EXACT_MASS>
369.0314786

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009560839884644201

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3381941815804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{bis[(2E)-2-[(4-chlorophenyl)methylidene]hydrazin-1-yl]methylidene}azanium chloride

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.379414271

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.782240482080468

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.710773421017047

> <JCHEM_PKA_STRONGEST_BASIC>
4.985131777710633

> <JCHEM_POLAR_SURFACE_AREA>
74.37

> <JCHEM_REFRACTIVITY>
123.4522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001699

> <NAME>
Robenidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11542

> <DRUG_NAME>
Robenidine

> <CAS_NUMBER>
25875-50-7

> <UNII>
8STT15Y392

$$$$