25134252
  -OEChem-10051721083D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.6135    4.7063   -1.0931 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    2.3857    0.8901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.7399   -0.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -2.1268   -0.1991 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3028   -2.7704    0.2976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.6741    0.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -1.4226    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5855   -1.1278   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491   -3.4790   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -3.7662    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.8518   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.4822    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -0.7196   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    1.7523    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.5920   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.9822    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.7967   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.6409   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    0.0669    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    3.4753    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.3784    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.3206    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.0931   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.1252   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -4.2221   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -3.6058   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -4.7586    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -3.7891    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -2.8426   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -1.6544   -2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.7361   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    0.7926    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    2.2121    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    1.3326    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723    0.8129   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -1.9990    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    2.3138   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    3.5469   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.6618   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -0.1369    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    2.7464    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    3.9799    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    5.0980   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 23  1  0  0  0  0
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 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07737

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
OYTFYWWLBPDTNS-AWEZNQCLSA-N

> <FORMULA>
C15H22FN3OS

> <MOLECULAR_WEIGHT>
311.418

> <EXACT_MASS>
311.146761236

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8820897314348558

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3067422633937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2493163320000003

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.380609637167565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.191535252256008

> <JCHEM_PKA_STRONGEST_BASIC>
7.875252113960029

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
85.30760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$