20936505
  -OEChem-04192417062D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981   -0.4420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -4.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -5.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -4.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -5.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -6.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -5.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8 29  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20936505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgQEQAAADQzB3gQ/tZMYEAKpA7Z3ZnDCgDk1IiAp2Dk+bNqIZvrAnZOUMYhuwBvIyeeYyPCOwAAAgAAEAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[4-isopropyl-3-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-phenyl]-3-methyl-isoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-[4-propan-2-yl-3-[[4-(2-pyridinyl)-1-piperazinyl]sulfonyl]phenyl]isoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5-[4-propan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-phenyl]-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-isopropyl-3-[4-(2-pyridyl)piperazino]sulfonyl-phenyl]-3-methyl-isoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O3S/c1-16(2)19-8-7-18(20-14-17(3)24-29-20)15-21(19)30(27,28)26-12-10-25(11-13-26)22-6-4-5-9-23-22/h4-9,14-16H,10-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XPSFDKNRXVAPLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
426.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NOC(=C1)C2=CC(=C(C=C2)C(C)C)S(=O)(=O)N3CCN(CC3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  14  8
13  17  8
14  18  8
16  23  8
17  19  8
18  22  8
19  22  8
23  25  8
24  27  8
25  28  8
26  28  8
27  29  8
4  24  8
4  8  8
7  16  8
7  26  8
8  29  8

$$$$