656
  Mrv0541 02231217422D          

 24 26  0  0  0  0            999 V2000
    2.9063   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.8524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6927   -1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -0.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.6314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.0603    0.0000 C   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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2   9   1  19  -1
M  END
> <DATABASE_ID>
DB04470

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=C([O-])C(=CC=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=HSHVHNIOQTZSOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39894577681242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.604099536034531

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
324.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636574705220402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.155354382814705

> <JCHEM_PKA_STRONGEST_BASIC>
10.598513139637696

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
125.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10656

$$$$