2,15,17-tridecarboxy-neobetanin
  Mrv2104 06072104222D          

 30 33  0  0  1  0            999 V2000
   20.7424  -15.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4564  -15.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4518  -14.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7348  -14.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0208  -14.6974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0237  -15.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1137  -22.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8392  -22.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5388  -22.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421  -21.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8280  -21.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1107  -21.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8298  -20.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4123  -19.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4081  -19.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -17.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7675  -18.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8124  -17.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0664  -18.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666  -18.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4184  -18.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642  -17.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584  -17.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2434  -18.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7466  -16.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1705  -15.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7298  -13.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3017  -14.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1621  -14.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2975  -13.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 18 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 25  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 26  1  1  0  0  0
  4 27  1  1  0  0  0
  3  4  1  0  0  0  0
  5 28  1  6  0  0  0
 11 13  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
 28 30  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000421

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1OC(OC2=C(O)C=C3N(CCC3=C2)\C=C\C2=CC=NC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O7/c24-11-17-18(26)19(27)20(28)21(30-17)29-16-9-13-4-8-23(14(13)10-15(16)25)7-3-12-1-5-22-6-2-12/h1-3,5-7,9-10,17-21,24-28H,4,8,11H2/b7-3+/t17-,18-,19+,20-,21?/m1/s1

> <INCHI_KEY>
BMUOFBGZOHQQKC-KVOCSKHESA-N

> <FORMULA>
C21H24N2O7

> <MOLECULAR_WEIGHT>
416.43

> <EXACT_MASS>
416.158351121

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013853584210643758

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83820209222611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-({6-hydroxy-1-[(1E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydro-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.13612038466666623

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203940368699579

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.180576677922318

> <JCHEM_PKA_STRONGEST_BASIC>
5.168347662604483

> <JCHEM_POLAR_SURFACE_AREA>
135.74

> <JCHEM_REFRACTIVITY>
107.20619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-({6-hydroxy-1-[(1E)-2-(pyridin-4-yl)ethenyl]-2,3-dihydroindol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$