60411857
  -OEChem-05052419092D

 55 57  0     0  0  0  0  0  0999 V2000
    3.8693   -0.8176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -4.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -5.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    2.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6549    3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    4.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    4.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6549    5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    3.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    3.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    2.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    4.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    4.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    3.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    5.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    5.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    6.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    6.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    6.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    6.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523    2.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    0.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -2.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -4.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -3.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -3.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -4.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -6.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -6.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -5.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  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 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60411857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAYAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0JIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O3S/c1-25-18-11-10-15(12-19(18)26-2)21-23-17(14-27-21)13-20(24)22-16-8-6-4-3-5-7-9-16/h10-12,14,16H,3-9,13H2,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
ILLWFHZZINERKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
388.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3CCCCCCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3CCCCCCC3)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  18  8
1  19  8
17  18  8
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
6  17  8
6  19  8

$$$$