Mrv2104 06072104222D          

 36 39  0  0  0  0            999 V2000
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   -2.0983   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -3.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -3.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449   -4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -2.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -2.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -4.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319    1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    2.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810    3.1981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5881    3.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8429    2.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2909    1.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4839    1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5459    0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3529    0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401    3.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260    3.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 21  1  6  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  6  0  0  0
 29 34  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000412

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1OC(OC2=CC3CCN(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C3C=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5-8,11,14,17-20,23,26-30H,2,4,9H2,(H,31,32)(H,33,34)/b3-1+/t11?,14?,17-,18-,19+,20-,23?/s2

> <INCHI_KEY>
QEEUPPGOYYSBBM-XYZJNWNNNA-N

> <FORMULA>
C23H26N2O11

> <MOLECULAR_WEIGHT>
506.464

> <EXACT_MASS>
506.153659665

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3823249375527003

> <JCHEM_AVERAGE_POLARIZABILITY>
49.98866683857638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-4.323864674543893

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.724112023712513

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0088690944915584

> <JCHEM_PKA_STRONGEST_BASIC>
7.174373278736493

> <JCHEM_POLAR_SURFACE_AREA>
210.33999999999997

> <JCHEM_REFRACTIVITY>
123.09159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,7a-tetrahydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$