Mrv1718001041817222D          

 37 42  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  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.5687    0.0000 N   0  0  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
  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
M  END
> <DATABASE_ID>
DB13941

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(C=C1)C(=CC=N2)N1CCN(CCCN2CCN(CC2)C2=CC=NC3=C2C=CC(Cl)=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

> <INCHI_KEY>
UCRHFBCYFMIWHC-UHFFFAOYSA-N

> <FORMULA>
C29H32Cl2N6

> <MOLECULAR_WEIGHT>
535.52

> <EXACT_MASS>
534.2065505

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
59.55954399201663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.268651966333335

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
8.474282665831243

> <JCHEM_POLAR_SURFACE_AREA>
38.74000000000001

> <JCHEM_REFRACTIVITY>
153.42199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperaquine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13941

> <DRUG_GROUPS>
approved; experimental; investigational

> <GENERIC_NAME>
Piperaquine

> <SYNONYMS>
1,3-bis[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propane

> <PRODUCTS>
Eurartesim

> <SALTS>
Piperaquine tetraphosphate

$$$$