68510
  -OEChem-05082423302D

 35 35  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAADgiBFgAygJIIEACgASRiRACCgCAhAiAImCAwZJgIIOLAkZGEIAhggADIyAcQgMANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butylpyridine

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butylpyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-di<I>tert</I>-butylpyridine

> <PUBCHEM_IUPAC_NAME>
2,6-ditert-butylpyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butylpyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butylpyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
UWKQJZCTQGMHKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
191.167399674

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N

> <PUBCHEM_MOLECULAR_WEIGHT>
191.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC(=CC=C1)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC(=CC=C1)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
12.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.167399674

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  5  8
12  14  8
13  14  8
4  12  8
5  13  8

$$$$