60190933
  -OEChem-04242413102D

 45 47  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
    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  1  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
    5.4641   -1.7071    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
    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
    2.0000    0.2929    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
    2.3100    0.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2440    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 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  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 10  1  0  0  0  0
  7 26  1  1  0  0  0
  8 11  1  1  0  0  0
  8 27  1  0  0  0  0
  9 13  1  6  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABQAAAHgQASAAADSjhmAayAIIAAgKQBiBCAHACAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwPAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O3S/c1-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19-17(11-20)21(18(19)12-22)25(2,23)24/h3-10,17-19,22H,12H2,1-2H3/t17-,18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWDUJUWQWMDIHH-QRVBRYPASA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
356.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC=CC=C2[C@@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11946368

> <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  12  8
10  14  8
12  16  8
14  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
7  26  5
8  11  5
9  13  6

$$$$