60188748
  -OEChem-05122421252D

 55 58  0     1  0  0  0  0  0999 V2000
    3.9611    3.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271    0.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    1.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6931    3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -4.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -4.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    2.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    2.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    2.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    3.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    5.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    4.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907    3.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    4.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    5.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    5.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -4.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -4.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -5.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -3.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -4.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 46  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  1  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  7 31  1  0  0  0  0
  8 17  1  1  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABYAYAAAAAwYAAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgCYBiFSEAACCAAgIAAIiAEOCIgOtjKEsRuEcCAkxhGYqA+4yOAOwAAAAAAIAACAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O3/c1-29-22-9-5-4-8-19(22)16-10-12-17(13-11-16)23-20(14-25)26(21(23)15-27)24(28)18-6-2-3-7-18/h4-5,8-13,18,20-21,23,27H,2-3,6-7,15H2,1H3/t20-,21+,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRWBNYQVNMKRFZ-QZNHQXDQSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
390.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CCCC4)CO

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  13  5
7  14  5
8  17  5

$$$$