34O
  Mrv0541 02241213082D          

 25 28  0  0  0  0            999 V2000
   -4.7466   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.7357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    1.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07014

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

> <INCHI_KEY>
TUTZKAQTSPMEBI-UHFFFAOYSA-N

> <FORMULA>
C17H13FN2O4S

> <MOLECULAR_WEIGHT>
360.36

> <EXACT_MASS>
360.058005809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.559109484408329e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18131374533395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.520882224333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0396793224632415

> <JCHEM_POLAR_SURFACE_AREA>
66.61000000000001

> <JCHEM_REFRACTIVITY>
101.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

$$$$