10333698
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 34 36  0     0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    4.1234   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    1.3432   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    4.0722   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    5.4741    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    3.2805   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    5.4444   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    3.4424    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    2.0577    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    6.6953    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -0.1312   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -2.0590    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.8994   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    6.6432   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    7.8715    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    7.8437   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.1109    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    3.8297   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    4.0219    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    6.7200    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -2.3457    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.4363    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.9555   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -0.5539   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -0.5085   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -2.4817   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2742   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    6.6327   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    8.8186    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    8.7707   -0.0016 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

$$$$