Mrv1572004221606172D          

 25 24  0  0  0  0            999 V2000
    1.7396   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    3.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    0.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -0.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  2  0  0  0  0
 16  3  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019995

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.CC(N)C(=O)N(CCCC1=CN=CC=C1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O.2ClH/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17;;/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3;2*1H

> <INCHI_KEY>
VLIYADXYDUEILX-UHFFFAOYSA-N

> <FORMULA>
C19H27Cl2N3O

> <MOLECULAR_WEIGHT>
384.35

> <EXACT_MASS>
383.1531179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.63876534197783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,6-dimethylphenyl)-N-[3-(pyridin-3-yl)propyl]propanamide dihydrochloride

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.986529990666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.77206756453116

> <JCHEM_PKA_STRONGEST_BASIC>
8.22046115500419

> <JCHEM_POLAR_SURFACE_AREA>
59.22

> <JCHEM_REFRACTIVITY>
93.78459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(2,6-dimethylphenyl)-N-[3-(pyridin-3-yl)propyl]propanamide dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ro 22-9194

> <CAS>
106134-33-2

$$$$