Mrv1909 11262015202D          

 57 58  0  0  0  0            999 V2000
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   -1.4888    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0620    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7732    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    3.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    4.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0003    2.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2223    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6533   -1.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6533    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3688   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4888   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2000    2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -3.8947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1210   -4.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965   -3.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -2.2118    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4781   -2.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -3.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -2.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -3.4183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -3.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -4.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8132    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1618    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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  4 19  1  0  0  0  0
  1 37  1  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 38 41  1  0  0  0  0
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 14 18  1  0  0  0  0
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 48 52  1  0  0  0  0
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 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003083

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.OP(O)(O)=O.OP(O)(O)=O.COC1=NC2=C(NC3=CC(CN4CCCC4)=C(O)C(CN4CCCC4)=C3)C3=CC=C(Cl)C=C3N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32);4*(H3,1,2,3,4)

> <INCHI_KEY>
YKUQEKXHQFYULM-UHFFFAOYSA-N

> <FORMULA>
C29H44ClN5O18P4

> <MOLECULAR_WEIGHT>
910.03

> <EXACT_MASS>
909.1320353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0006214073313666

> <JCHEM_AVERAGE_POLARIZABILITY>
57.376000182943486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({7-chloro-2-methoxybenzo[b]1,5-naphthyridin-10-yl}amino)-2,6-bis[(pyrrolidin-1-yl)methyl]phenol; tetrakis(phosphoric acid)

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.21872989621251

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.392856557498124

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.955382188797258

> <JCHEM_PKA_STRONGEST_BASIC>
10.082663887627366

> <JCHEM_POLAR_SURFACE_AREA>
73.75

> <JCHEM_REFRACTIVITY>
147.74460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyronaridine tetraphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003083

> <NAME>
Pyronaridine tetraphosphate

> <DRUG_DRUGBANK_ID>
DB12975

> <DRUG_NAME>
Pyronaridine

> <UNII>
2T289F9ACO

$$$$