1087
  Mrv0541 02231215142D          

 19 20  0  0  1  0            999 V2000
    2.8075    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022232

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

> <INCHI_KEY>
INDBQLZJXZLFIT-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O

> <MOLECULAR_WEIGHT>
259.3467

> <EXACT_MASS>
259.168462309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92487918268025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.6429209590000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109150282593124

> <JCHEM_PKA_STRONGEST_BASIC>
10.203764938153093

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Primaquine

> <CAS>
90-34-6

$$$$