68466348
  -OEChem-05132421492D

 43 44  0     0  0  0  0  0  0999 V2000
    6.5871    4.6017    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    6.5758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    9.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    5.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    7.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    9.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    7.4496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    7.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    6.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    7.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    8.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    7.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    9.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    9.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    9.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    5.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    4.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68466348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQAAAADQzF3gayh5LIFAikAyRiRACC+KBhKjgIiLQ+rJgNJqKksRuEMCpk0BGqqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dimethoxyphenyl)-2-(4-piperidyl)thiazole;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dimethoxyphenyl)-2-(4-piperidinyl)thiazole;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dimethoxyphenyl)-2-piperidin-4-yl-1,3-thiazole;hydrobromide

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dimethoxyphenyl)-2-piperidin-4-yl-1,3-thiazole;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dimethoxyphenyl)-2-piperidin-4-yl-1,3-thiazole;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,4-dimethoxyphenyl)-2-(4-piperidyl)thiazole;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2S.BrH/c1-19-14-4-3-12(9-15(14)20-2)13-10-21-16(18-13)11-5-7-17-8-6-11;/h3-4,9-11,17H,5-8H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
PUJWTQBBZPQJDR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
384.05071

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCNCC3)OC.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)C3CCNCC3)OC.Br

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.05071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
2  12  8
2  14  8
6  12  8
6  13  8

$$$$