9903250
  -OEChem-04252405572D

 46 48  0     1  0  0  0  0  0999 V2000
    7.1003   -1.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -0.2715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7297    0.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4688   -2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404   -2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9545    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2133    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792    2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596   -2.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828    0.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -2.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -3.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -3.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8344   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -1.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932   -1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6942   -1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.2485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    2.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -0.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3397    2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    3.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  3 21  1  0  0  0  0
  4  9  1  1  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9903250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABAAAAHAAAAAAADSjBGAQyAIMAAACAAiBCAAACAAAgAAAIiAAIAIgIICKAkRGEIAAggACIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S)-2-butyl-3-(p-tolyl)quinuclidine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME>
(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S)-2-butyl-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-butyl-3-(p-tolyl)quinuclidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N/c1-3-4-5-17-18(15-8-6-14(2)7-9-15)16-10-12-19(17)13-11-16/h6-9,16-18H,3-5,10-13H2,1-2H3/t17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QYIZEJQSBLRXJK-QZTJIDSGSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
257.214349865

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N

> <PUBCHEM_MOLECULAR_WEIGHT>
257.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(C2CCN1CC2)C3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@@H]1[C@@H](C2CCN1CC2)C3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.214349865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
3  10  5
4  9  5

$$$$