60479731
  -OEChem-05132420192D

 59 62  0     1  0  0  0  0  0999 V2000
    5.5679   -0.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -4.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -5.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.5680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8913    3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -3.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -5.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    5.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    5.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    4.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    6.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    6.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    5.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    3.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    5.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    2.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    5.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    3.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -2.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -2.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -4.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -3.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -6.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -6.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -5.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  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 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
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 18 20  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 50  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60479731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAAB0AAAHgQQAAAADSzF3gayh5LIFAisAyVyVACC+KBhKjgIiLU+rJgNJrqk9RuEMCpk1hGqqAew0NIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O3S/c1-29-21-13-12-19(14-22(21)30-2)25-26-20(16-31-25)15-23(28)27-24(18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,12-14,16,18,24H,6-7,10-11,15H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XNWWBUIRXTYQTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
436.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CCCC3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC(C3CCCC3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  22  8
1  23  8
13  14  8
13  15  8
14  18  8
15  19  8
18  20  8
19  20  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
12  5  3
6  21  8
6  23  8

$$$$