Humilixanthin
  Mrv2104 06072104232D          

 23 23  0  0  1  0            999 V2000
   14.2818  -14.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5649  -12.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8563  -12.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1393  -14.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256   -9.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4121  -10.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256   -6.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123  -13.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988   -9.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9954  -12.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4258  -12.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123  -11.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9954  -12.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4258  -12.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2818  -13.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1393  -13.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123  -10.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9988  -10.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054   -9.1692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4155   -9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7054   -8.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4155   -7.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4155   -7.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  1  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000456

> <DATABASE_NAME>
phytohub

> <SMILES>
OCCC[C@H](\N=C/C=C1\C[C@@H](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-/t9-,11+/m0/s1

> <INCHI_KEY>
RVPIQBBRHBAQKG-CFJJVPNFSA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.305

> <EXACT_MASS>
326.111400928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0296215497246903

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43539156218162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-3.8665743488253153

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.652520035437341

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6970416578804552

> <JCHEM_PKA_STRONGEST_BASIC>
8.670476100375264

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
79.36599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
humilixanthin

> <JCHEM_VEBER_RULE>
0

$$$$