Mrv1652306131721592D          

 29 31  0  0  1  0            999 V2000
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   -1.0062   -1.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7264   -1.6320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06040

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06040

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Filanesib

> <SYNONYMS>
Filanesib

> <SALTS>
Filanesib Hydrochloride

$$$$