54650422
  -OEChem-05092408182D

 47 50  0     1  0  0  0  0  0999 V2000
    3.0951   -3.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    4.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1200    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    0.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9621    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  3  0  0  0  0
  6 16  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 30  1  0  0  0  0
  8 11  1  1  0  0  0
  8 31  1  0  0  0  0
  9 13  1  6  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54650422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAABYAAAAAAA8YIAAAAAAAAAB0AAAHwAACAAADSjhng48gJMIEgC4BzV3VACCgCA3AiAI2CG4ZNgK8PLAlbGUYQhkhgDYyY+4yOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-pyridin-2-ylcarbonyl-azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-methylol-1-picolinoyl-azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18FN3O2/c24-18-6-2-1-5-17(18)15-8-10-16(11-9-15)22-20(13-25)27(21(22)14-28)23(29)19-7-3-4-12-26-19/h1-12,20-22,28H,14H2/t20-,21-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXLVCMBFNRIAOQ-VSKRKVRLSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
387.13830499

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4=CC=CC=N4)CO)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO)F

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.13830499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  14  8
10  15  8
14  17  8
15  18  8
16  20  8
17  19  8
18  19  8
20  22  8
21  24  8
21  25  8
22  26  8
23  26  8
24  27  8
25  28  8
27  29  8
28  29  8
6  16  8
6  23  8
7  10  6
8  11  5
9  13  6

$$$$