127702
  -OEChem-10051721243D

 56 59  0     0  0  0  0  0  0999 V2000
   -8.5917   -1.9417   -0.4332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -1.6901    1.3201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -2.2653   -1.5862 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512    1.1610    0.2001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.1693    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.5460   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.1281    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426    0.2119    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    1.8096   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.9417    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    2.5020   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    2.1973   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.1737    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    0.0685   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    0.3523    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.9482   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -0.3783   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    0.2399   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -0.2428    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -3.1242    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -3.6501   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5063   -0.4693   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5554   -0.9522    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -0.9503    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    0.7128   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -1.0654   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274   -0.4303    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    1.2327   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0137    0.6612    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.6575    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -0.1752    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    1.0736   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    2.5681   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.6976    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.1757    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.9201   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    3.3437   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557    2.6613   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    2.9973    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.7273    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    0.8168    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.4460   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.5199   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    2.7023    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    0.6878   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -0.1585    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -3.8857    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -2.8228    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -4.4125   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -4.1067   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -1.8273    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    1.1743   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9401   -0.5490   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278   -1.4099    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341   -0.8806    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    2.0799   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 44  1  0  0  0  0
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  6 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 15  1  0  0  0  0
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  9 33  1  0  0  0  0
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 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$