11779007
  -OEChem-10101305022D

 37 39  0     0  0  0  0  0  0999 V2000
    7.3991   -1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6895   -2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   -2.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -2.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -0.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248   -0.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272   -2.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026   -2.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1518   -1.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5298    0.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470   -0.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 25  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11779007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADQjhngY+xPLJlACgAzRnRACCiCQxMiAI2SA+fJgMZuLEsZueOCjk0BHI6Aew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopentyloxy-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-methylbutoxy)-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME>
3-(3-methylbutoxy)-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-methylbutoxy)-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isoamoxy-9H-$b-carboline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O/c1-11(2)7-8-19-16-9-13-12-5-3-4-6-14(12)18-15(13)10-17-16/h3-6,9-11,18H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LGSILYYIMNHYCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
254.141913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
254.32692

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
37.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.141913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
13  14  8
15  18  8
17  19  8
18  19  8
2  10  8
2  9  8
3  14  8
3  16  8
6  13  8
6  7  8
6  9  8
7  10  8
7  15  8
9  16  8

$$$$