Mrv2304 09212322262D          

 46 48  0  0  0  0            999 V2000
   -6.7734   -2.9801    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.2984    1.3066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -6.2504   -0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -2.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -1.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    2.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    2.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    0.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484   -1.5512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3609   -2.2657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -0.1223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    0.5921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4089   -0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
  4 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
M  CHG  4   1   1   2   1  41  -1  45  -1
M  END
> <DATABASE_ID>
DBSALT003448

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OC(CCCNC(=O)OCCOC1=CC2=C(C=C1)C(=CC=N2)C1=C2CCCN2N=C1C1=CC=CC=N1)(P(O)([O-])=O)P(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N5O10P2.2Na/c33-26(30-12-4-10-27(34,43(35,36)37)44(38,39)40)42-16-15-41-18-7-8-19-20(9-13-29-22(19)17-18)24-23-6-3-14-32(23)31-25(24)21-5-1-2-11-28-21;;/h1-2,5,7-9,11,13,17,34H,3-4,6,10,12,14-16H2,(H,30,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2

> <INCHI_KEY>
IKEUSVFBVRJGMG-UHFFFAOYSA-L

> <FORMULA>
C27H29N5Na2O10P2

> <MOLECULAR_WEIGHT>
691.481

> <EXACT_MASS>
691.11850471

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8003805173902485

> <JCHEM_AVERAGE_POLARIZABILITY>
62.17227175951393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hydrogen [1-hydrogen phosphonato-1-hydroxy-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butyl]phosphonate

> <JCHEM_LOGP>
-3.5914639297488415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.4510969013013817

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690905247976172

> <JCHEM_PKA_STRONGEST_BASIC>
4.744824358756599

> <JCHEM_POLAR_SURFACE_AREA>
232.10999999999999

> <JCHEM_REFRACTIVITY>
164.88830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium hydrogen 1-hydrogen phosphonato-1-hydroxy-4-({[2-({4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinolin-7-yl}oxy)ethoxy]carbonyl}amino)butylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003448

> <NAME>
BR-007 sodium

> <DRUG_DRUGBANK_ID>
DB18408

> <DRUG_NAME>
BR-007

> <UNII>
UK2SRR5EMV

$$$$