Vulgaxanthin III
  Mrv2104 06072104222D          

 24 24  0  0  1  0            999 V2000
   13.7356  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -11.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211  -12.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -11.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3066  -12.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5921  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921  -13.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -12.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645  -12.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4500  -13.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310  -10.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -9.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446   -8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247   -7.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6999   -7.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962   -7.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1294   -7.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1103   -6.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8533   -7.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9967   -8.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3771   -7.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5599  -11.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  6  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 16 19  1  1  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000434

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(C\C(=C/C=N[C@@H](CC(N)=O)C(O)=O)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1

> <INCHI_KEY>
ZVEXYBAPQJFYFJ-PXDRJJNMSA-N

> <FORMULA>
C13H15N3O7

> <MOLECULAR_WEIGHT>
325.277

> <EXACT_MASS>
325.090999835

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.070127832759619

> <JCHEM_AVERAGE_POLARIZABILITY>
30.435984144642365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-4.834425896041767

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.687397501335629

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5685953684611578

> <JCHEM_PKA_STRONGEST_BASIC>
8.278419492874065

> <JCHEM_POLAR_SURFACE_AREA>
179.38

> <JCHEM_REFRACTIVITY>
76.1699

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-(2-{[(1S)-2-carbamoyl-1-carboxyethyl]imino}ethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$