Mrv1909 11181918002D          

 36 35  0  0  0  0            999 V2000
    4.3187   -1.1647    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.5297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -0.1738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -2.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -1.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608   -2.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -2.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.0406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001610

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30Cl2N10.2ClH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H

> <INCHI_KEY>
WJLVQTJZDCGNJN-UHFFFAOYSA-N

> <FORMULA>
C22H32Cl4N10

> <MOLECULAR_WEIGHT>
578.37

> <EXACT_MASS>
576.1565519

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.536142787080465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-1-{N'-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide dihydrochloride

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
4.510369177333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.516535504977844

> <JCHEM_POLAR_SURFACE_AREA>
167.58

> <JCHEM_REFRACTIVITY>
181.71459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001610

> <NAME>
Chlorhexidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00878

> <DRUG_NAME>
Chlorhexidine

> <CAS_NUMBER>
3697-42-5

> <UNII>
E64XL9U38K

$$$$