60188940
  -OEChem-04252405042D

 53 56  0     1  0  0  0  0  0999 V2000
    7.1962    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9033   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4890   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9033   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033   -0.5000    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
    7.1962    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7071    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
    8.0622   -3.7071    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
    8.0622    2.7071    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
    7.1962   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    4.5981   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2071    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
    3.7320   -1.2071    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
    2.8660   -0.7071    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
    2.0000   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -1.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8971    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
    2.8660   -0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8971    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 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  1  0  0  0  0
 15 21  2  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
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 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>
60188940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <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-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-[2-[(E)-styryl]phenyl]azetidine-2-carbonitrile

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21FN2O3S/c26-20-10-6-11-21(15-20)32(30,31)28-23(16-27)25(24(28)17-29)22-12-5-4-9-19(22)14-13-18-7-2-1-3-8-18/h1-15,23-25,29H,17H2/b14-13+/t23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PNGOHDCVOLQALX-JDGFICQVSA-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=CC(=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=CC(=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

$$$$