Mrv1572004221604412D          

 29 28  0  0  0  0            999 V2000
    1.2409    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -0.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -1.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2336    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001188

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)

> <INCHI_KEY>
GJOHLWZHWQUKAU-UHFFFAOYSA-N

> <FORMULA>
C15H27N3O9P2

> <MOLECULAR_WEIGHT>
455.341

> <EXACT_MASS>
455.122253457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
29.920868373901264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphoric acid)

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.6429209590000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109150282593124

> <JCHEM_PKA_STRONGEST_BASIC>
10.203764938153093

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(phosphoric acid); primaquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001188

> <NAME>
Primaquine phosphate

> <DRUG_DRUGBANK_ID>
DB01087

> <DRUG_NAME>
Primaquine

> <CAS_NUMBER>
63-45-6

> <UNII>
H0982HF78B

$$$$