5SC
  Mrv0541 02241213152D          

 26 29  0  0  0  0            999 V2000
   -2.1329    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    1.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.9013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3483   -4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.6757    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -4.3138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 11  1  0  0  0  0
 26 15  1  0  0  0  0
M  CHG  2  15   1  26  -1
M  END
> <DATABASE_ID>
DB07179

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3

> <INCHI_KEY>
DXUJQXZHHGJMFM-UHFFFAOYSA-N

> <FORMULA>
C19H16BrN5O

> <MOLECULAR_WEIGHT>
410.267

> <EXACT_MASS>
409.053822806

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4936023087219752e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
39.560565376028634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.7769352219999996

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1914170445602015

> <JCHEM_POLAR_SURFACE_AREA>
69.16

> <JCHEM_REFRACTIVITY>
116.41690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

$$$$