446185
  -OEChem-10051720073D

 32 34  0     0  0  0  0  0  0999 V2000
    4.4654   -0.1582    1.2473 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.2468   -0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -1.6142    0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.4025   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.5679   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.3311   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.5757    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.9970    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    0.7359   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.0915    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323    0.9926    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.1695    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    1.5161   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -0.3112    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.2145   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    1.8266    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    1.7476   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    1.0934    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -2.4687   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.1377   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.3854   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -2.8012    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.1558   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609   -2.1060    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.5298   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248   -0.7310    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.5956   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    1.5556    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    2.8890    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    1.6901    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3334    2.5693   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250    1.2905    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UMOFOLLUKPBVQG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$