56849551
  -OEChem-04192415322D

 54 57  0     1  0  0  0  0  0999 V2000
    9.2960   -2.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602    0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -0.5919    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.0281   -2.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6262   -0.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7071   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6980   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8941   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -2.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -2.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -2.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -1.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    0.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6251   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281    0.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4311   -1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6262   -1.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 29  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  2  0  0  0  0
  4 27  1  0  0  0  0
  5 29  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  6  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56849551

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABYAAAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADizBmgQ+hpNIFACoAjF3VACCiCA1IiAI2CE+bNgMJvrE9ZuOOajkwBHI6ceY1cIPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-[[(2S)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-[[(2S)-3,3-dimethyl-2-phenyl-1-azetidinyl]methyl]phenoxy]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-[[(2<I>S</I>)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-[4-[[(2S)-3,3-dimethyl-2-phenylazetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-[[(2S)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-[[(2S)-3,3-dimethyl-2-phenyl-azetidin-1-yl]methyl]phenoxy]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O2/c1-24(2)16-27(22(24)18-6-4-3-5-7-18)15-17-8-11-20(12-9-17)29-21-13-10-19(14-26-21)23(25)28/h3-14,22H,15-16H2,1-2H3,(H2,25,28)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SANDEZFLUQQASO-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
387.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CN(C1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CN([C@H]1C2=CC=CC=C2)CC3=CC=C(C=C3)OC4=NC=C(C=C4)C(=O)N)C

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  14  8
11  15  8
13  18  8
13  19  8
14  16  8
15  17  8
16  20  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8
24  25  8
25  26  8
26  28  8
27  28  8
4  24  8
4  27  8
7  11  6

$$$$