Mrv1572004221605362D          

 29 29  0  0  0  0            999 V2000
    3.6999    4.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    3.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -0.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -1.5763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 17  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019291

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCCCCCOC1=CC=C(C(=N)N(CCCC)CCCC)C2=CC=CC=C12

> <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_POLARIZABILITY>
48.7112984471665

> <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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.359197461539432

> <JCHEM_POLAR_SURFACE_AREA>
36.32000000000001

> <JCHEM_REFRACTIVITY>
131.53599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bunamidine hydrochloride

> <CAS>
1055-55-6

$$$$