448002
  -OEChem-10051721173D

 41 41  0     1  0  0  0  0  0999 V2000
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   -0.2245   -2.2623   -1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.3997   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    0.3099    1.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204    3.4473    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -0.3037   -0.2024 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8023    2.7845    0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.2086    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.6564    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.1233    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.5067    2.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -2.3879   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -0.4827   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    1.7599   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.7535   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -1.4603    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.0217   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.1921    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    0.0489    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.5983    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -2.0990    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -0.7342    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.7568    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.6889   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.2403    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -1.9612    3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3055   -2.7697    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -3.4354    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.7488   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4436   -2.6941   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -3.2879   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.5218   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904   -2.4307    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.0049   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -1.9534    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648    3.1885    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    2.9667    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409    2.3949    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    1.7542   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    1.6328    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
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  9 10  1  0  0  0  0
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 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)

> <INCHI_KEY>
JIRXORZYIXSWOB-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O5S

> <MOLECULAR_WEIGHT>
316.373

> <EXACT_MASS>
316.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01775774475298007

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4555145713441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]acetamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7811195946666658

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.8489966506109

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742830807476128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849620907905382

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
77.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$