334
  Mrv0541 02231216062D          

 21 23  0  0  0  0            999 V2000
    1.3542    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    1.9342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8593   -0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.9516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693    1.7132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.7132    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_ID>
DB02288

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(Br)=C([O-])C(=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)

> <INCHI_KEY>
XKCHOMIJYLHXLI-UHFFFAOYSA-N

> <FORMULA>
C15H13BrN4O

> <MOLECULAR_WEIGHT>
345.194

> <EXACT_MASS>
344.027273705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8284021622145128

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09711756328133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-bromo-4-methylbenzen-1-olate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.894076522992502

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.644951955465578

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.677683818402827

> <JCHEM_PKA_STRONGEST_BASIC>
10.596133855739582

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
117.7378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02288

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA-9334

$$$$