Mrv0541 02231219522D          

 22 24  0  0  0  0            999 V2000
   13.8935   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7609   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   -5.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -2.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1328   -2.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234   -5.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234   -3.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   -3.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121   -2.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423   -2.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5133   -4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5133   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1412   -4.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1412   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155   -4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155   -4.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001425

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
FSBKJYLVDRVPTK-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O6

> <MOLECULAR_WEIGHT>
300.2231

> <EXACT_MASS>
300.038235998

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.383447390351158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.4385754573333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.882453523470117

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.366796983750847

> <JCHEM_PKA_STRONGEST_BASIC>
-1.719341367235418

> <JCHEM_POLAR_SURFACE_AREA>
139.27999999999997

> <JCHEM_REFRACTIVITY>
76.89910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnabarinic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21005

> <GENERIC_NAME>
Cinnavalininate

$$$$