10333698
  -OEChem-10101305022D

 34 36  0     0  0  0  0  0  0999 V2000
    7.3991   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -1.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051   -0.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -2.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378   -3.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1498   -1.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6302   -1.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -0.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3205   -2.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    2.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  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  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10333698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

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

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methylpropoxy)-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_NAME>
3-(2-methylpropoxy)-9H-pyrido[3,4-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylpropoxy)-9H-pyrido[3,4-b]indole

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O/c1-10(2)9-18-15-7-12-11-5-3-4-6-13(11)17-14(12)8-16-15/h3-8,10,17H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KWHWSXISOMCUPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
240.126263

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
240.30034

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=NC=C2C(=C1)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=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>
10  11  8
12  17  8
16  18  8
17  18  8
2  7  8
2  8  8
3  11  8
3  15  8
4  10  8
4  5  8
4  7  8
5  12  8
5  8  8
7  15  8
8  16  8

$$$$