Mrv2104 02152309592D          

 23 26  0  0  1  0            999 V2000
    7.0755   -6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -7.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -6.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -7.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -4.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0187   -5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -4.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6863   -5.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -3.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236   -3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893   -3.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0187   -6.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2563   -4.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -6.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
 13 11  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  6  0  0  0
 11 20  1  6  0  0  0
 17 21  1  6  0  0  0
 23 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002595

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12OC(=O)C(O)(CC3=CNC4=CC=CC=C34)[C@@]1(O)OC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1

> <INCHI_KEY>
OMSJCIOTCFHSIT-KNUOEEMSSA-N

> <FORMULA>
C15H15NO6

> <MOLECULAR_WEIGHT>
305.286

> <EXACT_MASS>
305.089937207

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002940746867800434

> <JCHEM_AVERAGE_POLARIZABILITY>
29.233209181518788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,6S,6aR)-3,3a,6-trihydroxy-3-[(1H-indol-3-yl)methyl]-hexahydrofuro[3,2-b]furan-2-one

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.4146005913333332

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.279010698227703

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.645034586919447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.57983291781895

> <JCHEM_POLAR_SURFACE_AREA>
112.01

> <JCHEM_REFRACTIVITY>
73.15480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ascorbigen

> <JCHEM_VEBER_RULE>
0

$$$$