I84
  Mrv0541 02231215392D          

 27 28  0  0  0  0            999 V2000
   -4.2067    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.6647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01689

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
CJKKMQCZOLCXAM-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O5S

> <MOLECULAR_WEIGHT>
390.453

> <EXACT_MASS>
390.124942514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000965789184098

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84265299970446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamido}acetic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.893250314666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.639122654801858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.124526597984977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765218934093099

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
103.90569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01689

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Idd 384

$$$$