Betalamic acid
  Mrv2104 06072104222D          

 20 20  0  0  0  0            999 V2000
    4.9333   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -7.8542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6454   -8.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -7.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -6.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -5.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -4.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -5.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -8.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -8.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -9.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -8.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -9.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -7.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -8.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -8.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6  7  2  0  0  0  0
  2 16  1  6  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
  1  2  1  0  0  0  0
 14 19  1  0  0  0  0
  7  9  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000404

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)[C@@H]1C\C(C=C(N1[H])C(=O)O[H])=C(\[H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/s2

> <INCHI_KEY>
YQDKULBMDMPFLH-WCBQASKLNA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.173

> <EXACT_MASS>
211.048072394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000248449435636

> <JCHEM_AVERAGE_POLARIZABILITY>
19.170936159981455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.9358051243333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.1769910840334274

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.688323342583959

> <JCHEM_PKA_STRONGEST_BASIC>
1.2488652865068497

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
50.78000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betalamic acid

> <JCHEM_VEBER_RULE>
0

$$$$