4713437
  -OEChem-10101305032D

 31 33  0     0  0  0  0  0  0999 V2000
    7.3991   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -0.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -0.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -2.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1498   -2.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -1.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -1.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  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  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4713437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/gAAHgAQAAAADAjhngY+xPLJlACgAzRnRACCiCQxMiAI2SA+fJgMZuLEsZueOCjk0BHI6Aew0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPAODQAWVMEXKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
226.110613

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
226.27376

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
37.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.110613

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
13  14  8
2  6  8
2  7  8
3  11  8
3  12  8
4  5  8
4  6  8
4  8  8
5  7  8
5  9  8
6  12  8
7  10  8
8  11  8
9  13  8

$$$$