Mrv0541 02241203502D          

 28 29  0  0  0  0            999 V2000
    9.2104   -8.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -8.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -9.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104  -10.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104  -10.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960  -11.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814  -10.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814  -10.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670  -11.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -10.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670  -12.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249  -11.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249  -12.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394  -10.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -7.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -7.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249   -6.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -5.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538   -6.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0683   -5.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0683   -5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538   -4.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -4.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -6.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -7.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538   -7.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -8.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012220

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C(CC1=CC(=O)C(=O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4+

> <INCHI_KEY>
DVOFEZJSDVPRON-QKSINNACSA-N

> <FORMULA>
C18H16N2O8

> <MOLECULAR_WEIGHT>
388.3282

> <EXACT_MASS>
388.090665498

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75730516661118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.814369066241919

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9094367066927336

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.587211277810459

> <JCHEM_PKA_STRONGEST_BASIC>
8.369389765508254

> <JCHEM_POLAR_SURFACE_AREA>
170.42999999999998

> <JCHEM_REFRACTIVITY>
97.29309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012220

> <GENERIC_NAME>
Dopaxanthin quinone

$$$$