Mrv1909 09102020272D          

 22 23  0  0  0  0            999 V2000
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   -3.5740   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -0.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050    0.8508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    0.8078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  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
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 12 14  1  0  0  0  0
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 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  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11542

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/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)/b19-9+,20-10+

> <INCHI_KEY>
MOOFYEJFXBSZGE-LQGKIZFRSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.2

> <EXACT_MASS>
333.0548008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009560839884644201

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90639665563408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-bis[(E)-[(4-chlorophenyl)methylidene]amino]guanidine

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
4.379414271

> <ALOGPS_LOGS>
-4.59

> <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>
72.63

> <JCHEM_REFRACTIVITY>
122.65220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11542

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Robenidine

> <SYNONYMS>
Robenidina; Robenidine; Robenidinum

> <SALTS>
Robenidine hydrochloride

$$$$