NGH
  Mrv0541 02241213592D          

 21 21  0  0  0  0            999 V2000
    0.1931   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08271

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID

$$$$