44224257
  -OEChem-10061700043D

 51 53  0     1  0  0  0  0  0999 V2000
    0.2074    1.2515    1.2889 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    0.0487   -2.4163 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.5873    1.8201 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -1.4682   -0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.5045   -2.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.5573   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.4930   -0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -2.2612   -1.9322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -3.2433    3.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.3681    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7586   -0.4574    2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.3957    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.4725    2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3624    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -2.2635    3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    1.5356    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    2.1918   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.4335   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.5958   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    2.4716    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    3.1281   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    3.2678   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.4252   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.9881    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -2.7252   -3.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.2100    0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.6468   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    1.0392   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -3.6342   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.1954    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.0057    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -2.1872    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0060    2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -1.5876    4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -2.7865    3.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    0.9412    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    2.0969   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    2.5809    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    3.7466   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.9963   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.7284    4.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -2.7666    4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.1123    1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.2076   -3.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -2.5102   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288   -3.8018   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.5139   -2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    1.2120   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.7933   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -4.5309   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -3.4599   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CON(C)C(=O)N1N=C(S[C@@]1(CCCN)C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
LLXISKGBWFTGEI-FQEVSTJZSA-N

> <FORMULA>
C20H22F2N4O2S

> <MOLECULAR_WEIGHT>
420.48

> <EXACT_MASS>
420.143153464

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09054439314958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-2,3-dihydro-1,3,4-thiadiazole-3-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.081990354

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.902095090678475

> <JCHEM_POLAR_SURFACE_AREA>
71.16000000000001

> <JCHEM_REFRACTIVITY>
109.65840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$