6325438
  Mrv2104 06072104222D          

 39 42  0  0  1  0            999 V2000
    4.2365   -2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -1.3139    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1651    0.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767    4.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1878    2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.0645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2786    3.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -3.8994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.6620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -3.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.2495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9276   -0.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4461   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    3.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5733    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20  2  1  6  0  0  0
  2 26  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 18  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 38  1  0  0  0  0
 11 38  2  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 30  2  0  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  6  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
PHUB000406

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/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-/m1/s1

> <INCHI_KEY>
DHHFDKNIEVKVKS-RYGANQNKSA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.473

> <EXACT_MASS>
550.143488905

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0276884116517948

> <JCHEM_AVERAGE_POLARIZABILITY>
52.475488709427225

> <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}-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>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,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

$$$$