60188793
  -OEChem-05042414552D

 55 58  0     1  0  0  0  0  0999 V2000
    4.9890    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4890   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9033   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -1.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -0.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  3 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  3  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 32  1  6  0  0  0
  7 10  1  1  0  0  0
  7 33  1  0  0  0  0
  8 13  1  1  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHgAACAAADSzhmAYyBoMABgCYBiFSEAACCAAgIAAIiAEOCIgOtjKEtRuEcCAkxhGYqA+4yPCOgAABAAAQAAAAAAIAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24N2O3/c1-31-20-11-7-10-19(15-20)21-12-5-6-13-22(21)26-23(16-27)28(24(26)17-29)25(30)14-18-8-3-2-4-9-18/h2-13,15,23-24,26,29H,14,17H2,1H3/t23-,24+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTMDQLJAGLLMRU-BFLUCZKCSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
412.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=CC=CC=C2C3C(N(C3C#N)C(=O)CC4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  16  8
14  18  8
16  20  8
17  21  8
17  22  8
18  20  8
19  23  8
19  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
6  32  6
7  10  5
8  13  5
9  12  8
9  14  8

$$$$