Mrv1718002181814322D          

 22 24  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
    0.0000    4.3312    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
    2.8578    4.3312    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
    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
    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
    0.7144    5.5687    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    4.3312    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
    2.1434    3.9187    0.0000 C   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
    2.1434    5.5687    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
    2.1434    3.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -0.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01943

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCN1CCN(CC1)C1=CC=NC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClN3O2/c17-12-1-2-13-14(11-12)18-5-3-15(13)20-9-7-19(8-10-20)6-4-16(21)22/h1-3,5,11H,4,6-10H2,(H,21,22)

> <INCHI_KEY>
BIKUNRXBFMTWOH-UHFFFAOYSA-N

> <FORMULA>
C16H18ClN3O2

> <MOLECULAR_WEIGHT>
319.79

> <EXACT_MASS>
319.1087545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.331408422952244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propanoic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
-0.20875875514149486

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612281189409134

> <JCHEM_PKA_STRONGEST_BASIC>
8.377468472436433

> <JCHEM_POLAR_SURFACE_AREA>
56.67

> <JCHEM_REFRACTIVITY>
86.04679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01943

> <NAME>
M1 (piperaquine)

> <UNII>
HZN4T7S6UZ

$$$$