Mrv2104 03162210222D          

 25 27  0  0  0  0            999 V2000
   -6.6434    4.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758    4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9045    3.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5009    3.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    2.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    3.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    2.7221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998    1.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773   -0.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -0.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  7 10  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
A   25
CH2OH
M  END
> <DATABASE_ID>
PHUB002367

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C([H])(C(O)C1=NC=CC2=C1NC1=CC=CC=C21)C([H])(O)C([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1/C16H18N2O3/c1-9(19)13(20)8-14(21)16-15-11(6-7-17-16)10-4-2-3-5-12(10)18-15/h2-7,9,13-14,18-21H,8H2,1H3

> <INCHI_KEY>
VXZSUVLXDTUJAO-UHFFFAOYNA-N

> <FORMULA>
C16H18N2O3

> <MOLECULAR_WEIGHT>
286.331

> <EXACT_MASS>
286.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006379971084449002

> <JCHEM_AVERAGE_POLARIZABILITY>
30.99679832869183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.555389482666667

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.746898230601436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.749947477927961

> <JCHEM_PKA_STRONGEST_BASIC>
4.807740191927822

> <JCHEM_POLAR_SURFACE_AREA>
89.37

> <JCHEM_REFRACTIVITY>
78.89329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{9H-pyrido[3,4-b]indol-1-yl}pentane-1,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$