Mrv1909 03042004032D          

 29 29  0  0  0  0            999 V2000
    4.6097   -0.4910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    3.7657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 15 16  1  0  0  0  0
  5 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001667

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCCCOC1=C2C=CC=CC2=C(C=C1)C(=N)N(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H

> <INCHI_KEY>
PBYJDHRFPFHVKZ-UHFFFAOYSA-N

> <FORMULA>
C25H39ClN2O

> <MOLECULAR_WEIGHT>
419.05

> <EXACT_MASS>
418.2750916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999562708432098

> <JCHEM_AVERAGE_POLARIZABILITY>
48.30475862520842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dibutyl-4-(hexyloxy)naphthalene-1-carboximidamide hydrochloride

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
7.125939620000001

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.359197462121625

> <JCHEM_POLAR_SURFACE_AREA>
36.32000000000001

> <JCHEM_REFRACTIVITY>
131.536

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001667

> <NAME>
Bunamidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11501

> <DRUG_NAME>
Bunamidine

> <CAS_NUMBER>
1055-55-6

> <UNII>
Y80LB0Q7CB

$$$$