1122713
  -OEChem-10051721193D

 44 47  0     0  0  0  0  0  0999 V2000
   -5.0521   -1.3505    0.1175 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1723   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -4.2371   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.1096   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -1.1088   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.6740   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.6957   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.5758   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.0040    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -1.6056   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    0.0754    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    2.0132   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.0118    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -2.0481    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -2.0470   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.8856   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    2.8842    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    3.3210   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -2.9320    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.9310   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -3.3735   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.2130    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2724    0.9096    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059   -0.4480    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    4.5776    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876   -4.6499    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    2.0758   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.6826   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.6793    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.7127    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.7115   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    3.2224   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    3.1824    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -3.2355    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -3.2715   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    2.2237    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616    1.6493    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -0.9530    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    3.7265    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    5.1459    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    5.2523    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -5.2102    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6142   -3.8042    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -5.3341    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
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 11 22  2  0  0  0  0
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 23 37  1  0  0  0  0
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 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$