ALR
  Mrv0541 02231215542D          

 19 21  0  0  0  0            999 V2000
   -0.2498   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02020

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

> <INCHI_KEY>
GCUCIFQCGJIRNT-UHFFFAOYSA-N

> <FORMULA>
C14H9NO4

> <MOLECULAR_WEIGHT>
255.2256

> <EXACT_MASS>
255.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997170499871855

> <JCHEM_AVERAGE_POLARIZABILITY>
24.576426479984736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3845591689999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4518326159921635

> <JCHEM_PKA_STRONGEST_BASIC>
-6.613963494984547

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
66.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02020

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alrestatin

> <SYNONYMS>
Alrestatin

$$$$