24817748
  -OEChem-05092421162D

 52 54  0     0  0  0  0  0  0999 V2000
    2.8660   -4.3702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    0.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    4.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    4.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    3.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8262    3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    5.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    6.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    2.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398    5.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    6.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855    3.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    4.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559    4.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    3.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    1.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    6.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    5.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -1.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24817748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAAB8AAAHgQcAAAADAzh3gayh5LYBAirA6VyVgKSDAAnqhA42Lv+bNoNZjrk9d+WvajmzhnK6ce/VAIKAAAAAAAAIAAAAAAAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-5-[[2-(methylthio)phenoxy]methyl]-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5-[[2-(methylthio)phenoxy]methyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O3S/c1-5-24-14(3)16(13(2)22-24)11-21-20(25)17-10-15(27-23-17)12-26-18-8-6-7-9-19(18)28-4/h6-10H,5,11-12H2,1-4H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LSYRCHGWAXQRKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
400.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=C(C(=N1)C)CNC(=O)C2=NOC(=C2)COC3=CC=CC=C3SC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=C(C(=N1)C)CNC(=O)C2=NOC(=C2)COC3=CC=CC=C3SC)C

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
18  19  8
19  20  8
2  20  8
2  8  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  10  8
5  6  8
6  11  8
8  18  8
9  10  8
9  11  8

$$$$