Miraxanthin III
  Mrv2104 06072104222D          

 24 25  0  0  1  0            999 V2000
   18.6235  -12.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8946  -13.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0788  -13.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396  -12.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8509   -9.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782  -12.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7802   -8.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967  -12.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7665  -12.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953  -10.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2035  -11.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7734  -11.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9050  -12.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0479  -12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4953  -10.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   -9.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9963   -7.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5695   -8.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9963   -8.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2847   -7.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7802   -7.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2847   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5695   -7.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2650   -8.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  2  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000440

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1C\C(=C/C=N\CCC2=CC=C(O)C=C2)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-

> <INCHI_KEY>
LWXJBFFPVPUUSL-JEUDWDASSA-N

> <FORMULA>
C17H18N2O5

> <MOLECULAR_WEIGHT>
330.34

> <EXACT_MASS>
330.121571688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9448589224057565

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99660486609703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[(2Z)-2-{[2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
-1.8205465718632379

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.3168987283808375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8453518439002035

> <JCHEM_PKA_STRONGEST_BASIC>
11.98524794108094

> <JCHEM_POLAR_SURFACE_AREA>
119.22

> <JCHEM_REFRACTIVITY>
89.08230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Miraxanthin-III

> <JCHEM_VEBER_RULE>
0

$$$$