Mrv0541 05031422452D          

 24 26  0  0  0  0            999 V2000
    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
    0.0574    1.1270    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
   -1.1801    1.8414    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
    1.7798   -0.2549    0.0000 C   0  0  0  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
    3.9934    0.0000    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
    0.4699    0.4125    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
    2.5645    0.8250    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
   -0.7676    2.5559    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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 Br  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
   -1.1801    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
DB04563

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC2=C(NC(=C2)C2=C(O)C(Br)=CC(CC([O-])=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1

> <INCHI_KEY>
VIZNZQTZRMTYPZ-UHFFFAOYSA-M

> <FORMULA>
C17H13BrN3O3

> <MOLECULAR_WEIGHT>
387.207

> <EXACT_MASS>
386.014028944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1357300408105048

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97884305607579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.0123175321737283

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.803298110552851

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1407468895595434

> <JCHEM_PKA_STRONGEST_BASIC>
11.213768497939812

> <JCHEM_POLAR_SURFACE_AREA>
126.02

> <JCHEM_REFRACTIVITY>
115.57910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04563

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9678

$$$$