53301686
  -OEChem-05052413202D

 47 50  0     1  0  0  0  0  0999 V2000
    7.7619   -3.0160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    2.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    1.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    2.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    3.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    2.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHwAIAAAADCjBmwwzEIcIAACqAiNyNACCAAMkgIAdyAE4BMiIYDKAnRGUIQhghgKIiYcciYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-5-tetrazolyl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yltetrazol-5-yl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-fluorophenyl)ethyl]-3-(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2-fluorophenyl)ethyl]-3-(1-isopropyltetrazol-5-yl)isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN5O/c1-13(2)26-19(22-23-24-26)18-15-8-4-5-9-16(15)20(27)25(18)12-11-14-7-3-6-10-17(14)21/h3-10,13,18H,11-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TXDRIPWARWLSHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
365.16518844

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1C(=NN=N1)C2C3=CC=CC=C3C(=O)N2CCC4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.16518844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
16  19  8
17  20  8
18  23  8
18  24  8
19  20  8
23  25  8
24  26  8
25  27  8
26  27  8
4  12  8
4  6  8
5  12  8
5  7  8
6  7  8
8  12  3
9  11  8
9  16  8

$$$$