60192960
  -OEChem-04162419062D

 46 48  0     1  0  0  0  0  0999 V2000
    5.4641    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2071    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   -1.2071    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  2  0  0  0  0  0  0  0  0  0
    5.4641   -2.2071    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   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2071    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
    4.5981   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2071    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
    4.5981    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -1.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7440    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 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  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 28  1  6  0  0  0
  9 12  1  6  0  0  0
  9 29  1  0  0  0  0
 10 13  1  1  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHwQASAAADSjh2A4yAYIAAgKQBiBCAHBCABAgAAAIiBgIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN2O3S/c1-2-6-14-7-3-4-10-17(14)20-18(12-22)23(19(20)13-24)27(25,26)16-9-5-8-15(21)11-16/h2-11,18-20,24H,13H2,1H3/b6-2+/t18-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUYPKGGJGYBQPE-GITHZMSYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
386.11004181

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC=CC=C1C2C(N(C2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C1=CC=CC=C1[C@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.11004181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  5
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
8  28  6
9  12  6

$$$$