654
  Mrv0541 02231216382D          

 18 20  0  0  0  0            999 V2000
    0.5514    2.8142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03030

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(CN2C=NC(=C2)C2=CC=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3

> <INCHI_KEY>
UMOFOLLUKPBVQG-UHFFFAOYSA-N

> <FORMULA>
C15H14N2S

> <MOLECULAR_WEIGHT>
254.35

> <EXACT_MASS>
254.087769148

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013736502179398159

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5147591319242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.126570092666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.143883199459415

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
75.2174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03030

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

$$$$