Mrv0541 02241203502D          

 28 29  0  0  1  0            999 V2000
   23.3402   -7.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   -7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   -7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0414   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -9.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931   -9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -5.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   -9.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4680   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1099   -4.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6252   -4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   -4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -5.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012221

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1

> <INCHI_KEY>
YSNPSKZBOQYUHH-AFUNOPLTSA-N

> <FORMULA>
C18H18N2O8

> <MOLECULAR_WEIGHT>
390.3441

> <EXACT_MASS>
390.106315562

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66967207845899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.477886773489572

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8660634718557474

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4856635584974236

> <JCHEM_PKA_STRONGEST_BASIC>
8.224162298136392

> <JCHEM_POLAR_SURFACE_AREA>
176.75

> <JCHEM_REFRACTIVITY>
96.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopaxanthin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012221

> <GENERIC_NAME>
Dopaxanthin

$$$$