70680609
  -OEChem-05072405282D

 48 51  0     0  0  0  0  0  0999 V2000
   10.0994    0.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8437    1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -0.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672   -0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -0.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    2.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    3.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670    3.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1813   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287    0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -3.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -2.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -1.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680609

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQAAAAADAzB3gS+x7MMHAqoA7R3RHDCiCA3KjAI2Dm+bNgMJvLktbuGOSjmwBnI6YeYyfCegAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-3-indolizinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(2-mesylphenyl)-7-phenoxy-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DNOOBVIUDXIJGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
405.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
12  19  8
13  16  8
14  17  8
15  20  8
16  17  8
19  21  8
20  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  10  8
6  14  8
6  8  8
7  11  8
7  8  8
8  13  8
9  12  8
9  15  8

$$$$