Mrv1718002181815042D          

 39 44  0  0  0  0            999 V2000
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.5687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.5687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.0937    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    5.5687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -3.6457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0571    6.3892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 20  2  0  0  0  0
 23  3  1  0  0  0  0
 23 21  2  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28  6  2  0  0  0  0
 28 24  1  0  0  0  0
 29  7  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  8  2  0  0  0  0
 32 26  1  0  0  0  0
 33  9  2  0  0  0  0
 33 27  1  0  0  0  0
 34 10  1  0  0  0  0
 34 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 11  1  0  0  0  0
 35 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 36 17  1  0  0  0  0
 36 28  1  0  0  0  0
 37 18  1  0  0  0  0
 37 19  1  0  0  0  0
 37 29  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
M  CHG  4  32   1  33   1  38  -1  39  -1
M  END
> <DATABASE_ID>
DBMET01948

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC=C(N2CCN(CCCN3CCN(CC3)C3=CC=[N+]([O-])C4=C3C=CC(Cl)=C4)CC2)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H32Cl2N6O2/c30-22-2-4-24-26(6-10-36(38)28(24)20-22)34-16-12-32(13-17-34)8-1-9-33-14-18-35(19-15-33)27-7-11-37(39)29-21-23(31)3-5-25(27)29/h2-7,10-11,20-21H,1,8-9,12-19H2

> <INCHI_KEY>
RCSHZDPDBRFRIX-UHFFFAOYSA-N

> <FORMULA>
C29H32Cl2N6O2

> <MOLECULAR_WEIGHT>
567.52

> <EXACT_MASS>
566.1963797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.58434135137168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloro-4-(4-{3-[4-(7-chloro-1-oxidoquinolin-1-ium-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinolin-1-ium-1-olate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
3.0706136350000013

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.276955348234294

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
160.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-4-(4-{3-[4-(7-chloro-1-oxidoquinolin-1-ium-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01948

> <NAME>
M5 (piperaquine)

> <UNII>
8E9FB4B2CE

$$$$