Mrv1652301121721402D          

 30 31  0  0  1  0            999 V2000
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   -2.0322   -0.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    1.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    0.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.5298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7004    0.0448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -0.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -2.2471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6019    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    2.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4737   -1.6113    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
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  6 18  1  1  0  0  0
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  6 22  1  6  0  0  0
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 26 27  2  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>
DBSALT001990

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F2N4O2S.ClH/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;1H/t20-;/m0./s1

> <INCHI_KEY>
CTAIFVHCDONNPS-BDQAORGHSA-N

> <FORMULA>
C20H23ClF2N4O2S

> <MOLECULAR_WEIGHT>
456.94

> <EXACT_MASS>
456.1198312

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09054439329594

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001990

> <NAME>
Filanesib Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06040

> <DRUG_NAME>
Filanesib

> <CAS_NUMBER>
1385020-40-5

> <UNII>
N98S79PF2I

$$$$