4713436
 Wcorina  10100417253D 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   -0.0210 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    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    3.2805   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    5.4444   -0.0102 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
   -1.4333   -0.5336    0.0129 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
    1.1841    2.0577    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    6.6952    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -2.0635    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    6.6431   -0.0108 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
    2.9641    7.8715    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    7.8437    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -2.5931    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    3.8297   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    4.0219    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.1821    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.1726   -0.8702 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
    1.1664    6.7200    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -2.4150   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -2.4246    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2742   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    6.6327   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    8.8186    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    8.7707    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -3.6829    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -2.2415    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -2.2320   -0.8677 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

$$$$