Mrv1572004221604552D          

 24 25  0  0  0  0            999 V2000
    3.5724   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018531

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCC1=CC(=CC=C1)N(C)C(=N)NC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3.ClH/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19;/h4-14H,3H2,1-2H3,(H2,21,22);1H

> <INCHI_KEY>
CKAKVKWRMCAYJD-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN3

> <MOLECULAR_WEIGHT>
339.87

> <EXACT_MASS>
339.1502254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09112651285286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethylphenyl)-N-methyl-N'-(naphthalen-1-yl)guanidine hydrochloride

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.2497162206666665

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.840658061400632

> <JCHEM_POLAR_SURFACE_AREA>
39.120000000000005

> <JCHEM_REFRACTIVITY>
108.852

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-ethylphenyl)-N-methyl-N'-(naphthalen-1-yl)guanidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Aptiganel hydrochloride

> <CAS>
137160-11-3

$$$$