Mrv2104 06072104222D          

 39 42  0  0  0  0            999 V2000
    1.0322    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.5217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0391    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    2.1847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8120    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.4702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5265   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.9721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8086   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8086   -1.7864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2411   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0735   -0.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265   -2.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9660    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -1.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -3.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -3.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    0.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 38  1  6  0  0  0
 32 39  1  0  0  0  0
  5  7  1  0  0  0  0
  9 12  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
M  CHG  2   2   1  15  -1
M  END
> <DATABASE_ID>
PHUB000430

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/s2

> <INCHI_KEY>
YUDKHXMQDKVDGU-IGSALNMYNA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.473

> <EXACT_MASS>
550.143488905

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0208010596667054

> <JCHEM_AVERAGE_POLARIZABILITY>
51.698238175702706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4320429698730655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.402262015921291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395366047384

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70580000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$