LK2
  Mrv0541 02241213522D          

 29 30  0  0  0  0            999 V2000
   -0.0766    3.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.8791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    2.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7649    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    4.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08106

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCC)C=C2)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-/m1/s1

> <INCHI_KEY>
InChIKey=UAGYXJBYAFGRFR-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88450628771315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.119522785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO7S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
409.453

> <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

> <JCHEM_REFRACTIVITY>
101.26850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID

$$$$