Muscaaurin VII
  Mrv2104 06072104222D          

 26 27  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  -12.4097    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  -12.4097    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
   10.8775  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501  -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
   13.0311  -10.3772    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
   13.0711   -8.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -8.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4407   -7.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1091   -9.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5401  -11.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774   -7.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0861   -7.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -6.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511   -7.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186   -7.8191    0.0000 N   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
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 16 17  1  0  0  0  0
  6 20  1  1  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000442

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(C\C(=C/C=N\C(CC2=CNC=N2)C(O)=O)C=C(N1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N4O6/c20-13(21)10(5-9-6-16-7-18-9)17-2-1-8-3-11(14(22)23)19-12(4-8)15(24)25/h1-3,6-7,10,12,19H,4-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)/b8-1-,17-2-/t10?,12-/m0/s1

> <INCHI_KEY>
BSRYRWSRAZYVFS-MISNAGCKSA-N

> <FORMULA>
C15H16N4O6

> <MOLECULAR_WEIGHT>
348.315

> <EXACT_MASS>
348.106984251

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9045537059551061

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1488383638474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-5.3333152018989

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6055847366118767

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5255074256837484

> <JCHEM_PKA_STRONGEST_BASIC>
8.814732954932913

> <JCHEM_POLAR_SURFACE_AREA>
164.96999999999997

> <JCHEM_REFRACTIVITY>
85.30830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$