3038525
  -OEChem-10051720573D

 37 40  0     0  0  0  0  0  0999 V2000
   -2.3545   -1.4038    2.4722 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    1.0711   -2.0549 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.3104   -2.3946 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -2.0934    0.0308 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -0.2178    2.2409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    2.2437    1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    1.3114   -0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.1082   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.8268    1.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    0.4026   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.6753    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2321    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.8173   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    1.9786    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.0512   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    0.0046   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    2.4687    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -1.2136    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.1220   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924   -2.0812    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.9898   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453   -1.9692    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.2889   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -1.1931    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    0.6396   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.1692    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    0.6634    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382   -0.2409    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.5634   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477   -1.9507   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    3.1347    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -2.8503    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584   -0.9171   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -2.6447    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958    1.3531   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -1.8730    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.3860    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 21 33  1  0  0  0  0
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 23 25  1  0  0  0  0
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 27 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07138

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$