60189475
  -OEChem-05042416372D

 60 63  0     1  0  0  0  0  0999 V2000
    4.8271    3.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    3.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.7071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5342    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1200    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1200    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    5.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -4.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -5.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037   -5.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -4.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -6.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -6.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -6.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037   -6.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -7.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -7.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    6.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    4.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    7.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    6.5171    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 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 33  1  0  0  0  0
  8 10  1  1  0  0  0
  8 34  1  0  0  0  0
  9 13  1  1  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 41  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 43  1  0  0  0  0
 18 25  2  0  0  0  0
 18 44  1  0  0  0  0
 19 25  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  3  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189475

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABQAAAHgQASAAADSjl2AawAIIAAgLQFiBCAHhCAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile

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

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S)-1-benzylsulfonyl-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O3S/c27-17-24-26(23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20)25(18-29)28(24)32(30,31)19-22-9-5-2-6-10-22/h2,5-6,9-10,13-16,20,24-26,29H,1,3-4,7-8,18-19H2/t24-,25+,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZBDDOIETCDCFS-JIMJEQGWSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
448.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C#CC2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)CC4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O)CC4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.18206393

> <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>
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>
11  14  8
11  15  8
14  18  8
15  19  8
16  26  8
16  27  8
18  25  8
19  25  8
26  30  8
27  31  8
30  32  8
31  32  8
7  11  5
8  10  5
9  13  5

$$$$