53356608
  -OEChem-05112402272D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    3.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947   -2.9455    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5708   -0.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708   -2.5629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9272   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473   -4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947   -0.3324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8012   -1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -3.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -4.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339   -3.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -4.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -4.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -2.6438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212   -1.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -0.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    0.3476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976    0.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -1.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    2.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976    2.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976    4.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0507    4.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  6  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53356608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAQAAABQAAAHwAAAAAADCzBmA4yBoMABACIAiFSEACCCAAgIAAIiAGODIgMZjKEsTuUMChkxhGIqAeY0YMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,10<I>a</I><I>S</I>)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10<I>a</I>-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_NAME>
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,10aS)-2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25FN2O2/c1-28-20-12-8-18(9-13-20)21-4-2-14-25-15-3-5-22(25)23(27)26(21)16-17-6-10-19(24)11-7-17/h2,4,6-13,21-22H,3,5,14-16H2,1H3/b4-2-/t21?,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLLUCHJCSZUKEM-DSHAHXPZSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
380.19000621

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2C=CCN3CCCC3C(=O)N2CC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2/C=C\CN3CCC[C@H]3C(=O)N2CC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.19000621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  16  3
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8
6  29  6

$$$$