11474847
  -OEChem-04232408442D

 53 57  0     1  0  0  0  0  0999 V2000
    9.6388   -4.6761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    3.8100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1767   -1.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0676    2.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5878    0.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7588    1.5550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0344    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    4.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172   -3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3977   -2.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328   -4.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888    1.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    3.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    0.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.9396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    3.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    0.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    1.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    4.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    5.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    4.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344   -0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -1.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -3.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0117   -2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8006   -4.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11474847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWLAAAA8YIAABgAAAAAB0AAAHgIEAAAADS7BniQyhJMQAACpA6RyQgCCAAAkJwAomCE+btoIJrqBk5OEMYBmgBiIyUeY2eOexAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorophenyl)-5-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUVQRHMVRFZUGP-IKJKNFHUSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
392.1655411

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
392.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2CC3CCC(C2C4=CC(=NO4)C5=CC=C(C=C5)Cl)N3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C4=CC(=NO4)C5=CC=C(C=C5)Cl)N3C

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.1655411

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  15  8
13  16  8
13  17  8
15  18  8
16  19  8
17  20  8
19  21  8
2  12  8
2  4  8
20  21  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  18  8
5  29  5
6  30  6
7  31  6
8  13  5

$$$$