RF3
  Mrv0541 02241214072D          

 24 27  0  0  0  0            999 V2000
   -1.6242    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    2.2432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -3.5873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08471

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CC1=CC=CS1)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

> <INCHI_KEY>
SJEVDMFUHCVNPM-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O2S2

> <MOLECULAR_WEIGHT>
359.466

> <EXACT_MASS>
359.076218183

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0410912482230303e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33236944057212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4510870513333325

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9787957516628958

> <JCHEM_POLAR_SURFACE_AREA>
59.230000000000004

> <JCHEM_REFRACTIVITY>
105.02510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

$$$$