Mrv0541 07041311592D          

 23 25  0  0  0  0            999 V2000
   -3.9109    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    0.9881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    3.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -2.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00761

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(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>
YDYQGSLFCJVMNN-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>
1.014678819115234

> <JCHEM_AVERAGE_POLARIZABILITY>
36.161112086376335

> <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-6-ol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.870603513861742

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.435222241855682

> <JCHEM_PKA_STRONGEST_BASIC>
8.581396772244265

> <JCHEM_POLAR_SURFACE_AREA>
53.760000000000005

> <JCHEM_REFRACTIVITY>
92.45559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00761

> <NAME>
6-hydroxyemedastine

$$$$