785
  Mrv0541 02231217022D          

 24 26  0  0  0  0            999 V2000
    2.7455    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.7399    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.7680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -2.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.6410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.5188    0.0000 O   0  5  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 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   9   1  24  -1
M  END
> <DATABASE_ID>
DB03595

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(OC(F)(F)F)=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)

> <INCHI_KEY>
PJUALJXOBAXGBO-UHFFFAOYSA-N

> <FORMULA>
C15H11F3N4O2

> <MOLECULAR_WEIGHT>
336.2686

> <EXACT_MASS>
336.083410231

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9853632817874728

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72072955471078

> <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}-4-(trifluoromethoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.916635820324379

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.625807339892262

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.770726626703397

> <JCHEM_PKA_STRONGEST_BASIC>
10.585508981820636

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
108.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03595

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9785

$$$$