LK3
  Mrv0541 02241213522D          

 30 31  0  0  0  0            999 V2000
    1.3199    0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.2659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3363    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    3.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  6  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  2  0  0  0  0
 11 13  1  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
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08107

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCCC)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

> <INCHI_KEY>
LIGACKDHLKEZFH-GOSISDBHSA-N

> <FORMULA>
C20H25NO7S

> <MOLECULAR_WEIGHT>
423.48

> <EXACT_MASS>
423.135172849

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0003378372527463

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12325228944495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[6-(pentyloxy)naphthalene-2-sulfonamido]pentanedioic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
3.096822667666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280513021577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414214901676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120896450203

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
105.8695

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID

$$$$