Mrv1909 08272016192D          

 42 41  0  0  0  0            999 V2000
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  -10.7170    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5736    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.5513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -6.0156    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
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 40 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003019

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCCCCCCCN=C1C=CN(CCCCCCCCCCN2C=CC(C=C2)=NCCCCCCCC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H

> <INCHI_KEY>
SMGTYJPMKXNQFY-UHFFFAOYSA-N

> <FORMULA>
C36H64Cl2N4

> <MOLECULAR_WEIGHT>
623.84

> <EXACT_MASS>
622.4508035

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9993528460072265

> <JCHEM_AVERAGE_POLARIZABILITY>
75.44645708545636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-ylidene)octan-1-amine dihydrochloride

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
11.063831140000001

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.887771038279512

> <JCHEM_POLAR_SURFACE_AREA>
31.200000000000003

> <JCHEM_REFRACTIVITY>
179.43199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003019

> <NAME>
Octenidine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB12624

> <DRUG_NAME>
Octenidine

> <CAS_NUMBER>
70775-75-6

> <UNII>
U84956NU4B

$$$$