JT5
  Mrv0541 02241213482D          

 24 25  0  0  0  0            999 V2000
    2.1741    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.7526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7134    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7134   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8 13  2  0  0  0  0
  8  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 12  8  1  0  0  0  0
 14 12  1  0  0  0  0
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 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08029

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

> <INCHI_KEY>
QQDWEVONJRXVDB-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O5S

> <MOLECULAR_WEIGHT>
350.39

> <EXACT_MASS>
350.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.017758295056390688

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95855487982674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[N-(2-hydroxyethyl)[1,1'-biphenyl]-4-sulfonamido]acetamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6516110343333331

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521713650629021

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742817104708383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.561978427986788

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
89.10920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

$$$$