60193132
  -OEChem-04252406522D

 53 56  0     1  0  0  0  0  0999 V2000
    7.1962    0.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2929    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9033   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4890   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9033   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -2.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -0.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  1  0  0  0
  9 12  1  6  0  0  0
  9 34  1  0  0  0  0
 10 13  1  6  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  1  0  0  0  0
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 18 41  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  2  0  0  0  0
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 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHwQASAAADSjh2A4wAYIAAgKQBiBCAHBCABAgAAAIiBgIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</I>)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(<I>E</I>)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-2-phenylethenyl]phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-methylol-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21FN2O3S/c26-20-12-14-21(15-13-20)32(30,31)28-23(16-27)25(24(28)17-29)22-9-5-4-8-19(22)11-10-18-6-2-1-3-7-18/h1-15,23-25,29H,17H2/b11-10+/t23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKMNJECFBAVXOC-HDHZQAEQSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
448.12569187

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C4=CC=C(C=C4)F)CO

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

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.12569187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  6
11  14  8
11  16  8
14  17  8
15  20  8
15  21  8
16  18  8
17  22  8
18  22  8
20  23  8
21  24  8
23  26  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  33  5
9  12  6

$$$$