LK1
  Mrv0541 02241213522D          

 29 30  0  0  0  0            999 V2000
    3.8345    2.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8509    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    4.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    5.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    7.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    2.3618    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  1  0  0  0  0
  6  8  2  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 23  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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>
DB08105

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=UAGYXJBYAFGRFR-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.886874157328585

> <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>
(2S)-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>
101.2685

> <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

$$$$