60193055
  -OEChem-04252406132D

 42 44  0     1  0  0  0  0  0999 V2000
    6.3301    2.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0372    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6230    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0372    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0372    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7071    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
    6.3301    3.2071    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
    4.5981   -1.2071    0.0000 C   0  0  0  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
    6.3301   -3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2071    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
    3.7320    0.2929    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
    2.8660   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -0.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5171    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 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  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 26  1  1  0  0  0
  9 12  1  6  0  0  0
  9 27  1  0  0  0  0
 10 13  1  6  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  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 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHwQASAAADSjhmA6yAIIAAgKQBiBCAHACAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R)-3-[2-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-methylsulfonylazetidine-2-carbonitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O3S/c1-25(23,24)21-16(10-20)18(17(21)11-22)15-5-3-2-4-14(15)12-6-8-13(19)9-7-12/h2-9,16-18,22H,11H2,1H3/t16-,17+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDUKBQJNNTZDSK-SQNIBIBYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
360.09439174

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

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

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

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.09439174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  6
11  14  8
11  15  8
14  17  8
15  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
8  26  5
9  12  6

$$$$