Mrv1909 03042017052D          

 27 27  0  0  0  0            999 V2000
    7.1321    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -2.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -2.1972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 17  9  1  0  0  0  0
 10  6  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  2  0  0  0  0
  8 12  2  0  0  0  0
 13 11  1  0  0  0  0
 16 13  1  0  0  0  0
 14  9  2  0  0  0  0
  7 14  1  0  0  0  0
 15 13  2  0  0  0  0
 12 15  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  1  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000025

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)

> <INCHI_KEY>
AEUAEICGCMSYCQ-UHFFFAOYSA-N

> <FORMULA>
C18H29ClN3O4P

> <MOLECULAR_WEIGHT>
417.867

> <EXACT_MASS>
417.15842065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <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; phosphoric acid

> <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>
DBSALT000025

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001189

> <NAME>
Chloroquine phosphate

> <DRUG_DRUGBANK_ID>
DB00608

> <DRUG_NAME>
Chloroquine

> <CAS_NUMBER>
50-63-5

> <UNII>
7FY24HE2G3

$$$$