17-decarboxy-neobetanin
  Mrv2104 06072104222D          

 37 40  0  0  1  0            999 V2000
   13.1682  -12.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1682  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538  -12.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538  -13.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -12.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4837  -11.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674  -10.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8475   -9.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9732   -8.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7674   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0227   -9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   -9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1312   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5015   -8.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5845   -9.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -8.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113   -8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -8.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103  -10.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -9.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856  -10.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010  -13.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010  -14.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2627  -13.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -7.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5444   -7.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1285   -6.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5061   -6.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3020   -7.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7201   -7.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581   -8.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661   -7.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867   -6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304   -6.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585   -6.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  1  0  0  0
 13 17  1  6  0  0  0
 18 10  1  0  0  0  0
 12 10  2  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
  6 23  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 32 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 29  1  0  0  0  0
 30 35  1  6  0  0  0
 28 36  1  6  0  0  0
 29 30  1  0  0  0  0
 35 37  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000415

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]1(CC2=C(C=C(O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)N1\C=C\C1=CC=NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-6-14(22(33)34)25(13(11)8-15(16)27)4-2-10-1-3-24-12(5-10)21(31)32/h1-5,7-8,14,17-20,23,26-30H,6,9H2,(H,31,32)(H,33,34)/b4-2+/t14-,17+,18+,19-,20+,23?/m0/s1

> <INCHI_KEY>
WJEMSCKDKUZHHE-JSBLLWMQSA-N

> <FORMULA>
C23H24N2O11

> <MOLECULAR_WEIGHT>
504.448

> <EXACT_MASS>
504.138009601

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.988147858203525

> <JCHEM_AVERAGE_POLARIZABILITY>
49.07553874902918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(1E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.13050678566666638

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7596386558212105

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9719514953526205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907698

> <JCHEM_POLAR_SURFACE_AREA>
210.33999999999997

> <JCHEM_REFRACTIVITY>
119.92029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(1E)-2-(2-carboxypyridin-4-yl)ethenyl]-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$