60190904
  -OEChem-04252406362D

 55 58  0     1  0  0  0  0  0999 V2000
    6.3301    2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4890    0.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9033    0.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108   -0.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    1.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    1.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    1.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9064   -0.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597    2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    3.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112    3.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533    4.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    1.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  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  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  1  0  0  0
  7 14  1  1  0  0  0
  7 31  1  0  0  0  0
  8 17  1  6  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 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  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  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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>
60190904

> <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+4yPAOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O3/c1-29-18-12-10-16(11-13-18)19-8-4-5-9-20(19)23-21(14-25)26(22(23)15-27)24(28)17-6-2-3-7-17/h4-5,8-13,17,21-23,27H,2-3,6-7,15H2,1H3/t21-,22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YOZUCYPRADKGGI-ZLNRFVROSA-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=C(C=C1)C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CCCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC=CC=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>
13  18  8
13  19  8
18  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  30  5
7  14  5
8  17  6

$$$$