FDI
  Mrv0541 02241213382D          

 21 21  0  0  0  0            999 V2000
   -1.4283    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.8996    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 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07762

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)C(=O)NC1=CC(=CC=C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
USKXJFHTBQWXCS-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O4

> <MOLECULAR_WEIGHT>
292.3303

> <EXACT_MASS>
292.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989479591728604

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140871960074485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-3-(2-ethylbutanamido)benzoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.2389089139999996

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68730743799196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02342121940109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.296486621913841

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
81.44359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

$$$$