Mrv1909 12021903592D          

 15 16  0  0  0  0            999 V2000
   -0.7183   -1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  8  2  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  6  4  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13211

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NCC1COC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)

> <INCHI_KEY>
HIUVKVDQFXDZHU-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2

> <MOLECULAR_WEIGHT>
207.233

> <EXACT_MASS>
207.100776671

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.58322068905669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]guanidine

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.41539085200000003

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.992470514861912

> <JCHEM_POLAR_SURFACE_AREA>
80.36000000000001

> <JCHEM_REFRACTIVITY>
65.35

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13211

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanoxan

> <SYNONYMS>
Guanoxan; Guanoxano; Guanoxanum

> <SALTS>
Guanoxan sulfate

$$$$