Mrv1909 07102021272D          

 24 26  0  0  0  0            999 V2000
   -1.4787   -0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -2.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    0.2899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6244   -0.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.0725    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5661    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  10   1  18  -1
M  END
> <DATABASE_ID>
DB04470

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=CC=CC(C2=NC3=C(N2)C=CC(=C3)C(N)=[NH2+])=C1[O-]

> <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>
HSHVHNIOQTZSOQ-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O2

> <MOLECULAR_WEIGHT>
324.377

> <EXACT_MASS>
324.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9951469260157212

> <JCHEM_AVERAGE_POLARIZABILITY>
36.515351470513195

> <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-(2-methylpropoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.604099536035068

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636574705220038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.155354382814682

> <JCHEM_PKA_STRONGEST_BASIC>
10.598513139637141

> <JCHEM_POLAR_SURFACE_AREA>
112.58

> <JCHEM_REFRACTIVITY>
125.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04470

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10656

$$$$