71554322
  -OEChem-07182216553D

 57 62  0     0  0  0  0  0  0999 V2000
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    7.8912   -0.8467    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6536    1.9821   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202    2.8832   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -0.3239    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    1.6910   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    0.3919    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -0.5961    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -3.3176    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7602    0.6771   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -0.8564    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -5.0905   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    0.4029   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C=N1)C1=CC2=C(C=C1)N(C=N2)C1=CC(=CC(NS(=O)(=O)C2CC2)=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F2N5O2S/c1-32-14-18(13-30-32)16-2-7-26-25(10-16)29-15-33(26)21-9-17(23-6-3-19(27)11-24(23)28)8-20(12-21)31-36(34,35)22-4-5-22/h2-3,6-15,22,31H,4-5H2,1H3

> <INCHI_KEY>
ZJFCBQXPTQSTCZ-UHFFFAOYSA-N

> <FORMULA>
C26H21F2N5O2S

> <MOLECULAR_WEIGHT>
505.54

> <EXACT_MASS>
505.138402436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9839081344455027

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97703010066513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2',4'-difluoro-5-[5-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazol-1-yl]-[1,1'-biphenyl]-3-yl}cyclopropanesulfonamide

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.291935322

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715693898142488

> <JCHEM_PKA_STRONGEST_BASIC>
4.762806044819695

> <JCHEM_POLAR_SURFACE_AREA>
81.81

> <JCHEM_REFRACTIVITY>
153.71269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$