60193513
  -OEChem-04262403322D

 49 52  0     1  0  0  0  0  0999 V2000
    4.5981    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1712    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -0.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    0.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3301    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    1.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4378    1.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127    2.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  6  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  6  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGABYAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgCYBiFSEAACCAAgIAAIiAEOCIgOtjKEsRuEcCAkxhGYqA+wwPAOgAAAAAAYAAAAAAAAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R)-1-cyclopropylcarbonyl-4-(hydroxymethyl)-3-[2-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O3/c1-27-20-9-5-4-7-16(20)15-6-2-3-8-17(15)21-18(12-23)24(19(21)13-25)22(26)14-10-11-14/h2-9,14,18-19,21,25H,10-11,13H2,1H3/t18-,19+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MQRHIFKBSDFWOC-DYXWJJEUSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
362.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=CC=CC=C2[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.16304257

> <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>
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>
13  16  8
13  17  8
16  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
6  14  6
7  29  5
9  15  6

$$$$