2,17-didecarboxy-neobetanin
  Mrv2104 06072104222D          

 33 36  0  0  1  0            999 V2000
    2.0614   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -4.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    2.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    3.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1428    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3976    2.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8456    1.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0386    1.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    2.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    3.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    4.0441    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 17  1  0  0  0  0
 20 16  1  0  0  0  0
 22 18  1  6  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 33  1  1  0  0  0
 25 32  1  6  0  0  0
 26 31  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000419

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O9/c25-10-17-18(27)19(28)20(29)22(33-17)32-16-8-12-3-6-24(14(12)9-15(16)26)5-2-11-1-4-23-13(7-11)21(30)31/h1-2,4-5,7-9,12,14,17-20,22,25-29H,3,6,10H2,(H,30,31)/b5-2+/t12?,14?,17-,18-,19+,20-,22?/m1/s1

> <INCHI_KEY>
OUFNNXJRFIGQFM-RXHCNIIASA-N

> <FORMULA>
C22H26N2O9

> <MOLECULAR_WEIGHT>
462.455

> <EXACT_MASS>
462.163830425

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3950385297556919

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54020437320693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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-carboxylic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-4.064773962995078

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.92747863485593

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7047682477383252

> <JCHEM_PKA_STRONGEST_BASIC>
7.213232213045055

> <JCHEM_POLAR_SURFACE_AREA>
173.04

> <JCHEM_REFRACTIVITY>
116.20739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$