25167777
  -OEChem-10051722513D

 53 57  0     0  0  0  0  0  0999 V2000
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    5.3323   -0.7240   -0.9722 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8970    2.2343   -0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1725   -2.0124   -1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0532   -3.4630   -1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -4.1785   -0.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1452    2.0330   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    0.7962   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    1.9670    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -0.4367    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.1164   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    1.0650   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    3.1917    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    3.1633    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    3.0235    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -1.3002   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -1.7281    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    2.1479   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.4312    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    0.7912    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   -0.9320    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -1.5144    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -2.4562    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2674   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.7781    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.3606    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -0.9924    2.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -3.6752    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710    3.3179   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1508    4.1055    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    0.4595   -2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    3.8022    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.3430    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841    0.8576    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197   -1.7979    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(NS(=O)(=O)C2=C(F)C=C(F)C=C2)C=C(C=N1)C1=CC2=C(C=CN=C2C=C1)C1=CN=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

> <INCHI_KEY>
CGBJSGAELGCMKE-UHFFFAOYSA-N

> <FORMULA>
C25H17F2N5O3S

> <MOLECULAR_WEIGHT>
505.496

> <EXACT_MASS>
505.102016535

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.724033303339612

> <JCHEM_AVERAGE_POLARIZABILITY>
48.294529349669325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-difluoro-N-{2-methoxy-5-[4-(pyridazin-4-yl)quinolin-6-yl]pyridin-3-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.2200918106666667

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.579603123392105

> <JCHEM_PKA_STRONGEST_BASIC>
3.99622481130535

> <JCHEM_POLAR_SURFACE_AREA>
106.96

> <JCHEM_REFRACTIVITY>
129.8429

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$