52P
  Mrv0541 02241213132D          

 28 31  0  0  0  0            999 V2000
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   -1.6833   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.7755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9688   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 24  1  0  0  0  0
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 24 23  1  0  0  0  0
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 26  5  2  0  0  0  0
 26 28  1  0  0  0  0
 27 26  1  0  0  0  0
 28  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07138

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(F)=C(SC2=NN3C=NC(=O)C(=C3C=C2)C2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

> <INCHI_KEY>
VEPKQEUBKLEPRA-UHFFFAOYSA-N

> <FORMULA>
C19H9Cl2F2N3OS

> <MOLECULAR_WEIGHT>
436.262

> <EXACT_MASS>
434.981144439

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.75153141009816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.886255480000001

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.857706171454918

> <JCHEM_POLAR_SURFACE_AREA>
45.03

> <JCHEM_REFRACTIVITY>
108.1496

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07138

> <SECONDARY_ACCESSION_NUMBERS>
DB12790

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Neflamapimod

> <SYNONYMS>
Neflamapimod

$$$$