34154
  Mrv0541 02241214202D          

 17 18  0  0  0  0            999 V2000
    3.7935   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08803

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)

> <INCHI_KEY>
QRORCRWSRPKEHR-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O

> <MOLECULAR_WEIGHT>
232.3214

> <EXACT_MASS>
232.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945152330323026

> <JCHEM_AVERAGE_POLARIZABILITY>
27.293074073013475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6446344863333335

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258453259290148

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
69.5415

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tymazoline

> <SYNONYMS>
Tymazoline

> <INTERNATIONAL_BRANDS>
Thymazen

$$$$