3HT
  Mrv0541 02241213102D          

 23 26  0  0  0  0            999 V2000
   -2.7457   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.5433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288    2.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 20  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
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  8 16  1  0  0  0  0
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 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07058

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)N1C=NC2=C1C=C(C=C2)C1=NNC(=S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)

> <INCHI_KEY>
QBVJMUOTMRYUKR-UHFFFAOYSA-N

> <FORMULA>
C16H12N4O2S

> <MOLECULAR_WEIGHT>
324.357

> <EXACT_MASS>
324.068096338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7718269234453146

> <JCHEM_AVERAGE_POLARIZABILITY>
33.962563724574764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4352662829910754

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4671468547655175

> <JCHEM_PKA_STRONGEST_BASIC>
4.5736037144803925

> <JCHEM_POLAR_SURFACE_AREA>
60.67

> <JCHEM_REFRACTIVITY>
100.24449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione

$$$$