57863852
  -OEChem-05102403332D

 51 53  0     0  0  0  0  0  0999 V2000
    5.9334    1.4014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8248   -0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -4.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    3.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    4.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    5.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    3.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    5.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.9775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    2.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852    1.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    2.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4187   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -4.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -5.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -5.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  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 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57863852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAAAAADAzF3gayhpMIFEioA6VyVASCiCAvYDAImCG/TNgOZrLktTufOSjkxhH4qYeY/C7OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-1-(4-methyl-1-piperazinyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-1-(4-methylpiperazino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O3S/c1-14-17(12-26-13-18(23)22-10-8-21(2)9-11-22)20-19(25-14)15-4-6-16(24-3)7-5-15/h4-7H,8-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QAGTXEFLPRXYRJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
375.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N3CCN(CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)N3CCN(CC3)C

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  17  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  17  8
3  18  8
7  16  8
7  18  8

$$$$