60603881
  -OEChem-05142408512D

 48 50  0     0  0  0  0  0  0999 V2000
    5.0981    0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    4.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    2.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    3.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    4.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    3.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    6.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    6.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    5.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  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 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  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 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60603881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQAAAAADAzF3gayh5MIFAisAyVyVACC+KBhKjgIiDQ+rJgNZqKksRuUMCpkxhGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[4-(3,4-dimethoxyphenyl)-2-thiazolyl]methyl]-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[[4-(3,4-dimethoxyphenyl)thiazol-2-yl]methyl]piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O3S/c1-13(22)21-8-6-20(7-9-21)11-18-19-15(12-25-18)14-4-5-16(23-2)17(10-14)24-3/h4-5,10,12H,6-9,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDUFURINIUKTNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
361.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)CC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)CC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  14  8
1  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  14  8
7  16  8

$$$$