Mrv1572004221606532D          

 19 19  0  0  0  0            999 V2000
   -1.6671   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020621

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCC(CN)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N.ClH/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12H,2,13,18H2,1H3;1H

> <INCHI_KEY>
NFYYMNADTASPEE-UHFFFAOYSA-N

> <FORMULA>
C17H20ClN

> <MOLECULAR_WEIGHT>
273.8

> <EXACT_MASS>
273.1284273

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.006836069490618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(aminomethyl)-1-phenylbut-1-en-1-yl]benzene hydrochloride

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.830058439666666

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.471753416693774

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
87.28570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gilutensin hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Etifelmine hydrochloride

> <CAS>
1146-95-8

$$$$