Mrv1909 03042004032D          

 28 29  0  0  0  0            999 V2000
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   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
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  1 11  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  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
 13 21  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11501

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N2O/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

> <INCHI_KEY>
FGGFIMIICGZCCJ-UHFFFAOYSA-N

> <FORMULA>
C25H38N2O

> <MOLECULAR_WEIGHT>
382.592

> <EXACT_MASS>
382.298413852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999562708432098

> <JCHEM_AVERAGE_POLARIZABILITY>
48.761038987004554

> <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

> <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>
DB11501

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Bunamidine

> <SYNONYMS>
Bunamidina; Bunamidine; Bunamidinum; N,N-Dibutyl-4-(hexyloxy)-1-naphthamidine; N,N-Dibutyl-4-hexyloxy-1-naphthamidin

> <SALTS>
Bunamidine hydrochloride

$$$$