Mrv0541 07041311582D          

 23 25  0  0  0  0            999 V2000
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -1.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -4.8493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -3.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    1.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00752

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCN1C(=NC2=C1C=CC(O)=C2)N1CCCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3

> <INCHI_KEY>
JNLXTCQXMDMAOC-UHFFFAOYSA-N

> <FORMULA>
C17H26N4O2

> <MOLECULAR_WEIGHT>
318.4139

> <EXACT_MASS>
318.205576096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.035012803116705

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5952305229695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazol-5-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.786047774651724

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.253387848283687

> <JCHEM_PKA_STRONGEST_BASIC>
8.532712199397148

> <JCHEM_POLAR_SURFACE_AREA>
53.760000000000005

> <JCHEM_REFRACTIVITY>
92.4556

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00752

> <NAME>
5-hydroxyemedastine

$$$$