Mrv0541 05031421262D          

 36 39  0  0  1  0            999 V2000
   -3.2426    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18  7  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 24 17  1  0  0  0  0
 15 25  1  6  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 21  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
 35  1  1  0  0  0  0
 35 20  1  0  0  0  0
 15 36  1  6  0  0  0
M  CHG  2  31  -1  32  -1
M  END
> <DATABASE_ID>
DB02084

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC([O-])=O)(C(O)=O)C1=CC(=C([O-])C(=C1)C1=NC2=C(N1)C=C(C=C2)C(N)=N)C1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1

> <INCHI_KEY>
HVNXYZZCSQONQC-OAHLLOKOSA-L

> <FORMULA>
C25H20N4O6

> <MOLECULAR_WEIGHT>
472.4495

> <EXACT_MASS>
472.138284392

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.038037016505917

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60660291178542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2'-methoxy-6-oxido-[1,1'-biphenyl]-3-yl]-3-carboxypropanoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.6869174341163934

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.21396635775552

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6139712360827834

> <JCHEM_PKA_STRONGEST_BASIC>
11.533519664522524

> <JCHEM_POLAR_SURFACE_AREA>
188.26999999999998

> <JCHEM_REFRACTIVITY>
168.85880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02084

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_17312

$$$$