PF4
  Mrv0541 02241214032D          

 26 29  0  0  0  0            999 V2000
   -0.8964   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    3.3630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    4.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    4.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  2  0  0  0  0
  6 16  2  0  0  0  0
  8  9  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 21  2  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08383

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(N=C(N1)C1=CC=CS1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)

> <INCHI_KEY>
XBMULXNXJLWLLD-UHFFFAOYSA-N

> <FORMULA>
C21H18N2O2S

> <MOLECULAR_WEIGHT>
362.445

> <EXACT_MASS>
362.10889852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0021129740144114916

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01368230118687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.941653724

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.4041272499413

> <JCHEM_PKA_STRONGEST_BASIC>
4.333860071257695

> <JCHEM_POLAR_SURFACE_AREA>
47.14

> <JCHEM_REFRACTIVITY>
113.70860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

$$$$