4870
  -OEChem-10051719333D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.2185   -3.3746    0.2255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    2.4331   -0.3939 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.2046   -0.4586 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249   -0.8595   -0.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951   -0.8931    0.6758 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.2852    0.0846 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274   -0.7797   -1.3189 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    3.3230    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    2.6313   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.2764   -0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -2.2141   -0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    2.2706    0.4005 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7022   -0.1523   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -0.7115    1.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.1309   -0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5750    0.7864   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.2883   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    1.0529    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    2.2921    1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608    0.6081   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -1.5683    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4824   -0.6747   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.7624    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -0.0284    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3417   -1.0082   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.3482   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.9958   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.7759    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    2.0224    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    3.0653    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    2.5587    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.3263    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    1.4685   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -2.4265    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.9931    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.2044    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329    0.1446    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -1.5575    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 28  1  0  0  0  0
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 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
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 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)

> <INCHI_KEY>
CYLWJCABXYDINA-UHFFFAOYSA-N

> <FORMULA>
C11H13ClF3N3O4S3

> <MOLECULAR_WEIGHT>
439.882

> <EXACT_MASS>
438.970880311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00515777861436157

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5578184637679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.1045558140000002

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64920528181567

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308277874460863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144982218222609

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
90.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$