Mrv0541 02241217592D          

 23 23  0  0  0  0            999 V2000
   -2.1240    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    1.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032454

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3+,15-4+

> <INCHI_KEY>
RVPIQBBRHBAQKG-UMBPYZIISA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.3019

> <EXACT_MASS>
326.11140094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.841357788187825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-3.1380869868046175

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.468888590907782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6919107209999065

> <JCHEM_PKA_STRONGEST_BASIC>
8.670349649555195

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
79.366

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Humilixanthin

> <CAS>
111534-70-4

$$$$