60193231
  -OEChem-04262422372D

 42 44  0     1  0  0  0  0  0999 V2000
    5.4641    2.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1712    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7570    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1712    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  6  0  0  0
  8 26  1  0  0  0  0
  9 12  1  6  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgQASAAADSjhmAayAIIAAgKQBiBCAHACAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>R</I>)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(2-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4R)-1-mesyl-4-methylol-3-(2-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O3S/c1-24(22,23)20-16(11-19)18(17(20)12-21)15-10-6-5-9-14(15)13-7-3-2-4-8-13/h2-10,16-18,21H,12H2,1H3/t16-,17+,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUAMIHNDPPLAKR-FGTMMUONSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
342.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)N1C(C(C1C#N)C2=CC=CC=C2C3=CC=CC=C3)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=CC=C2C3=CC=CC=C3)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
10  14  8
13  16  8
14  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
7  25  6
8  11  6
9  12  6

$$$$