60192907
  -OEChem-04232406322D

 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
    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
    8.5991    4.0171    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  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  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 32  1  1  0  0  0
  8 11  1  6  0  0  0
  8 33  1  0  0  0  0
  9 12  1  6  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  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 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  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 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHgQASAAADSjh2AYwAYIAAgKQBiBCAHBCABAgAAAIiBgIAIgKsCKAkRGEYAAkgACYiA+wwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N2O3S/c26-17-23-25(24(18-28)27(23)31(29,30)21-12-5-2-6-13-21)22-14-8-7-11-20(22)16-15-19-9-3-1-4-10-19/h1-16,23-25,28H,18H2/b16-15+/t23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNMUQRGOEKOKKF-BHWQCOLDSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
430.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

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

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  8
10  15  8
13  16  8
14  19  8
14  20  8
15  17  8
16  21  8
17  21  8
19  22  8
20  23  8
22  25  8
23  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  32  5
8  11  6
9  12  6

$$$$