Mrv0541 05061312082D          

 21 24  0  0  0  0            999 V2000
    2.0183   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033936

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C(=O)N2C3=CC=CC=C3C3=C2C1=N(=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O4/c1-21-14-12-11-9(6-7-16(12)20)8-4-2-3-5-10(8)17(11)15(19)13(14)18/h2-7,18H,1H3

> <INCHI_KEY>
BACBQAVGXGDIMD-UHFFFAOYSA-N

> <FORMULA>
C15H10N2O4

> <MOLECULAR_WEIGHT>
282.2509

> <EXACT_MASS>
282.064056818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.682189438454664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4-methoxy-1,6λ⁵-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaene-2,6-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.1309041676666663

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.108863607301378

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0467919884610484

> <JCHEM_POLAR_SURFACE_AREA>
76.92

> <JCHEM_REFRACTIVITY>
77.09019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-methoxy-1,6λ⁵-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10,12,14-heptaene-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-4-methoxy-6-canthinone 3-N-oxide

> <CAS>
129722-98-1

$$$$