71652
  -OEChem-10061700223D

 43 44  0     1  0  0  0  0  0999 V2000
    3.7132   -2.8281    0.3174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.9313   -0.0527 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2100   -0.0068 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    2.7540   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    2.4721    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    1.5897    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8512    0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    1.1203   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.0690    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    0.1156   -1.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -0.6665   -0.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1022   -0.0665    0.3188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6196    0.2902    0.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9535   -0.2600   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -1.1272   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.7366    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    0.6955    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.5713    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -1.5504    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.8548    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.7661    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.1864    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -1.4966    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.5715    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    0.2464    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.2146   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.0386   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -2.0296    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    0.4977   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -0.4197   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.8130   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.6754   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.2915   -2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    1.2318    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -0.1751    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    1.3721    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683   -1.8674   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -2.3644   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -1.4230    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    1.8826   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -2.7966    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.9942   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -0.6740   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 42  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
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 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13430

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)C(C)C1NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)

> <INCHI_KEY>
KJLLKLRVCJAFRY-UHFFFAOYSA-N

> <FORMULA>
C13H20ClN3O4S2

> <MOLECULAR_WEIGHT>
381.89

> <EXACT_MASS>
381.0583762

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5420029058202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(3-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.9462682210000009

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.774953020540048

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0623398200547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.558668091402951

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
90.58769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-3-(3-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$