Mrv1909 03042017052D          

 24 23  0  0  0  0            999 V2000
   -2.2035   -2.2767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -2.2496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -3.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -3.0222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -0.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -0.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7  3  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  5  9  2  0  0  0  0
 10  8  1  0  0  0  0
 13 10  1  0  0  0  0
 11  6  2  0  0  0  0
  4 11  1  0  0  0  0
 12 10  2  0  0  0  0
  9 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 21 17  1  0  0  0  0
 18 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001317

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCN(CC)CCCC(C)NC1=CC=NC2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3.2ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H

> <INCHI_KEY>
PCFGECQRSMVKCC-UHFFFAOYSA-N

> <FORMULA>
C18H28Cl3N3

> <MOLECULAR_WEIGHT>
392.79

> <EXACT_MASS>
391.134881

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6580820943559722

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28706397374943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine dihydrochloride

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
3.933881141333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.324447273782475

> <JCHEM_POLAR_SURFACE_AREA>
28.160000000000004

> <JCHEM_REFRACTIVITY>
96.423

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001317

> <NAME>
Chloroquine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00608

> <DRUG_NAME>
Chloroquine

> <CAS_NUMBER>
3545-67-3

> <UNII>
NT0J0815S5

$$$$