THK
  Mrv0541 02241214132D          

 29 32  0  0  0  0            999 V2000
    0.5209    0.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    2.2014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -2.3114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08622

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1(CCN(CCCC2(SCCS2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2

> <INCHI_KEY>
KVDKNVPAAQKHKD-UHFFFAOYSA-N

> <FORMULA>
C23H27ClFNOS2

> <MOLECULAR_WEIGHT>
452.048

> <EXACT_MASS>
451.120661783

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9799984439746948

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82283741392923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.327042142333335

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964863019221843

> <JCHEM_PKA_STRONGEST_BASIC>
8.690164004560474

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
124.89199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL

$$$$