675434
  -OEChem-05062421112D

 43 45  0     0  0  0  0  0  0999 V2000
    4.5778   -4.8046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    4.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    5.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    2.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423    1.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -1.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463   -1.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    0.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808   -3.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
675434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHwAAAAAADAzBngwywJMMEACoA6RyRACCgCAlAiAImCG4ZNgIIPrAlbGEIYhggADIycccAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-pyrrolidinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolidino-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JUWDSDKJBMFLHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
300.16379146

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3

> <PUBCHEM_CACTVS_TPSA>
25.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.16379146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  12  8
11  14  8
13  14  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  12  8
4  13  8

$$$$