Mrv0541 02241215532D          

 24 24  0  0  0  0            999 V2000
   -2.4802    0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.6096    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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001055

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+

> <INCHI_KEY>
PDBJJFJKNSKTSW-SIABEIIVSA-N

> <FORMULA>
C14H17N3O7

> <MOLECULAR_WEIGHT>
339.3007

> <EXACT_MASS>
339.106649913

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16626087527192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-3.783240166564725

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5672069750538795

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6432853555481786

> <JCHEM_PKA_STRONGEST_BASIC>
8.59154944914963

> <JCHEM_POLAR_SURFACE_AREA>
179.37999999999997

> <JCHEM_REFRACTIVITY>
80.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001055

> <GENERIC_NAME>
Vulgaxanthin I

$$$$