Mrv2104 06072104222D          

 39 42  0  0  0  0            999 V2000
   -0.0430    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.1357    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7610   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.5273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7369   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -0.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    2.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7334   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    2.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    2.6161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7334   -3.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1661   -3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    3.4406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8806    3.4371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5985    2.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -3.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    3.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7369    3.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -3.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -4.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -4.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -3.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    4.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    4.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 18 14  1  1  0  0  0
 17 19  1  0  0  0  0
 17 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  6  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 10  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
M  CHG  2   3   1  16  -1
M  END
> <DATABASE_ID>
PHUB000405

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[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)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)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>
DHHFDKNIEVKVKS-RRNLVFNNNA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.473

> <EXACT_MASS>
550.143488905

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0340386741710867

> <JCHEM_AVERAGE_POLARIZABILITY>
53.111732984461504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(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>
0.21

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4309512060015064

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4023261997458794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658807287

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999994

> <JCHEM_REFRACTIVITY>
149.70580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

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

$$$$