Mrv0541 05061307152D          

 28 29  0  0  0  0            999 V2000
   11.3045    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7082    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0582    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9187    8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2512    9.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0902    7.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027811

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3

> <INCHI_KEY>
AYPYUZXAFNVUEC-UHFFFAOYSA-N

> <FORMULA>
C26H43NO

> <MOLECULAR_WEIGHT>
385.6257

> <EXACT_MASS>
385.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20668585610373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-octadecyl-1H-indol-3-ol

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
9.603624845333332

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.314488951177278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302393432395458

> <JCHEM_PKA_STRONGEST_BASIC>
-6.248091240660071

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
122.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octadecyl-1H-indol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fistulosin

$$$$