Mrv1718010311712532D          

 28 29  0  0  0  0            999 V2000
    2.1406    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1406    2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.4404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  4  1  6  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08105

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCOC1=CC2=CC=C(C=C2C=C1)S(=O)(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

> <INCHI_KEY>
UAGYXJBYAFGRFR-KRWDZBQOSA-N

> <FORMULA>
C19H23NO7S

> <MOLECULAR_WEIGHT>
409.453

> <EXACT_MASS>
409.119522785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.886874157328506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280674080734

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414513513025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120082853771

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
101.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid

$$$$