60192898
  -OEChem-04192409152D

 52 55  0     1  0  0  0  0  0999 V2000
    4.5981    2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    0.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7570    0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1712    0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1356    1.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949    2.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7494    4.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    3.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    3.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    3.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 15  1  1  0  0  0
  7 30  1  0  0  0  0
  8 16  1  1  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAB4gAAAAAAwYAAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgCYBiFSEAACCAAgIAAIiAEOCIgOtjKEsRuEcCAkxhGYqA+4wPAOgAAAAAAYAAAAAAAAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S)-1-(cyclobutanecarbonyl)-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S)-1-cyclobutylcarbonyl-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S)-1-(cyclobutanecarbonyl)-3-[2-(2-methoxyphenyl)phenyl]-4-methylol-azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O3/c1-28-21-12-5-4-10-17(21)16-9-2-3-11-18(16)22-19(13-24)25(20(22)14-26)23(27)15-7-6-8-15/h2-5,9-12,15,19-20,22,26H,6-8,14H2,1H3/t19-,20+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTSZKQFQUHEWSD-TUNNFDKTSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
376.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CCC4)CO

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  17  8
14  18  8
17  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  29  6
7  15  5
8  16  5

$$$$