Mrv1652305171818012D          

 26 28  0  0  0  0            999 V2000
   -1.4401   -5.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -6.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -4.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -6.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -4.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -4.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -5.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -6.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -6.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -5.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -6.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -7.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -2.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   -2.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 11  1  0  0  0  0
 23 18  1  0  0  0  0
 19 15  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040922

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C1NC(CC2=C1NC1=C2C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26)

> <INCHI_KEY>
LCHFAYIGHOVWSA-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O7

> <MOLECULAR_WEIGHT>
366.3658

> <EXACT_MASS>
366.142701068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55621284662874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-4.103012188539728

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.605675292218734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0379020857182546

> <JCHEM_PKA_STRONGEST_BASIC>
6.549390178418132

> <JCHEM_POLAR_SURFACE_AREA>
166.26999999999998

> <JCHEM_REFRACTIVITY>
89.222

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(1,2,3,4,5-Pentahydroxypent-1-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate

$$$$