51865778
  -OEChem-04252410502D

 63 65  0     1  0  0  0  0  0999 V2000
    6.8357   -1.4290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -5.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -6.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.7762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1646    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    4.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    2.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    4.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    5.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    2.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    4.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249    0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    7.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5827   -7.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297   -6.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -5.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
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  3 31  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  8  5  1  6  0  0  0
  5 11  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 22  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 43  1  0  0  0  0
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 23 54  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51865778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0JIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R)-2-(diethylamino)-2-phenyl-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-2-(diethylamino)-2-phenyl-ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R)-2-(diethylamino)-2-phenyl-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O3S/c1-5-28(6-2)21(18-10-8-7-9-11-18)16-26-24(29)15-20-17-32-25(27-20)19-12-13-22(30-3)23(14-19)31-4/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,26,29)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPXWJHTYQBAARB-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
453.20861303

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
453.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)[C@@H](CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.20861303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  23  8
1  24  8
10  15  8
10  16  8
15  18  8
16  19  8
18  21  8
19  21  8
22  23  8
25  26  8
25  27  8
26  28  8
27  30  8
28  29  8
29  30  8
8  5  6
7  22  8
7  24  8

$$$$