4713436
  -OEChem-10101305032D

 34 36  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
    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
    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
    5.7123   -0.6617    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
    8.3780   -0.9946    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
   10.0232   -1.5362    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
    6.3518    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
   10.6895   -2.2819    0.0000 C   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
    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
    3.5408   -1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503   -1.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -0.9604    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
   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
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4713436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADAjhngY+xPLJlACgAzRnRACCiCQxMiAI2SA+fJgMZuLEsZueOCjk0BHI6Aew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-butoxy-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME>
3-butoxy-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butoxy-9H-pyrido[3,4-b]indole

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UARMCWOWRLFTFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
240.126263

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
240.30034

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
37.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.126263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  16  8
14  17  8
16  17  8
2  6  8
2  7  8
3  11  8
3  15  8
4  5  8
4  6  8
4  8  8
5  12  8
5  7  8
6  15  8
7  14  8
8  11  8

$$$$