Mrv1572004251620272D          

 39 42  0  0  0  0            999 V2000
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    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
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 17  8  1  0  0  0  0
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 39 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023128

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(O)C=C3N(C=CC4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O13/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/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)

> <INCHI_KEY>
JGRJFJIJVQCUMW-UHFFFAOYSA-N

> <FORMULA>
C24H24N2O13

> <MOLECULAR_WEIGHT>
548.457

> <EXACT_MASS>
548.127838841

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52396572665532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.08707355200000047

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3770469314496863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.732648404738295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880349

> <JCHEM_POLAR_SURFACE_AREA>
247.63999999999996

> <JCHEM_REFRACTIVITY>
126.80449999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neobetanin

> <CAS>
71199-29-6

$$$$