Mrv1571303311610582D          
  Mrv2104 06072104222D          

 31 33  0  0  1  0            999 V2000
   15.3282  -21.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0098  -21.6218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541  -21.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7574  -20.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0429  -19.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3252  -20.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7390  -21.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9521  -22.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9404  -21.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0447  -19.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6275  -18.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6233  -17.7319    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.2005  -16.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9824  -17.2453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0279  -16.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2820  -17.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0827  -17.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6348  -16.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3805  -16.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742  -15.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4603  -16.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632  -15.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282  -17.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0649  -18.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6080  -18.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0278  -22.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4531  -21.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1829  -21.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4223  -22.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6050  -20.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7257  -16.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 15 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  6  0  0  0
  7  9  1  0  0  0  0
 23 24  2  0  0  0  0
 10 25  1  0  0  0  0
  2 26  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
  3 27  1  1  0  0  0
  3 30  1  6  0  0  0
 23 31  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
PHUB000408

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1C(=C\C(C[C@@]1([H])C(O)=O)=C(/[H])\C=[N+]1/[C@@H](CC2=CC(O)=C(O)C=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p+1/t11-,13-/m0/s1

> <INCHI_KEY>
XHJKHSXHWJCBLX-AAEUAGOBSA-O

> <FORMULA>
C18H17N2O8

> <MOLECULAR_WEIGHT>
389.339

> <EXACT_MASS>
389.097941936

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0804999443374044

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93160639262235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-2.8729116628602713

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.476657227635631

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4975392839712525

> <JCHEM_PKA_STRONGEST_BASIC>
1.21572394932017

> <JCHEM_POLAR_SURFACE_AREA>
167.39999999999998

> <JCHEM_REFRACTIVITY>
106.72429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-2-carboxy-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$