21786580
  -OEChem-05102423442D

 49 50  0     1  0  0  0  0  0999 V2000
    2.8660    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6103    1.6778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9674   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    1.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    2.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    3.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    2.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179    2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    3.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    3.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    2.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 49  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21786580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCzBngQ+xvPJkgCgAzRnRACCgCAxIiAI2aA+bJgIJuLCkZOEcAhm0BnI2Aew0OMOgAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(disec-butylamino)ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[di(butan-2-yl)amino]ethyl]-1<I>H</I>-indol-4-ol

> <PUBCHEM_IUPAC_NAME>
3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[di(butan-2-yl)amino]ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(disec-butylamino)ethyl]-1H-indol-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28N2O/c1-5-13(3)20(14(4)6-2)11-10-15-12-19-16-8-7-9-17(21)18(15)16/h7-9,12-14,19,21H,5-6,10-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SMKFHUHBZWMALV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
288.220163521

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)N(CCC1=CNC2=C1C(=CC=C2)O)C(C)CC

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.220163521

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  16  8
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  16  8
3  17  8
4  10  3
5  11  3

$$$$