ELI
  Mrv0541 02241213362D          

 21 22  0  0  0  0            999 V2000
   -2.1169   -2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07714

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCCCCC(O)=O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

> <INCHI_KEY>
ICGRXHWXPCXIKM-UHFFFAOYSA-N

> <FORMULA>
C17H18O4

> <MOLECULAR_WEIGHT>
286.3224

> <EXACT_MASS>
286.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990276827127421

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07189128496261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.1880204893333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9882304847933043

> <JCHEM_PKA_STRONGEST_BASIC>
-7.215225149646639

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
79.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

$$$$