60468872
  -OEChem-05112419392D

 54 56  0     1  0  0  0  0  0999 V2000
    4.8755   -1.7836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -5.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    5.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.8901    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2575   -1.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    3.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    2.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    4.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -3.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    5.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -6.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    6.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367    0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    1.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    1.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    2.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    2.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -3.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -5.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -5.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    6.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    6.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -6.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -6.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -6.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    6.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    6.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    6.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60468872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayx5PIFAisAyVyVACC+KBhKjgIiDS+bJgMZqLksbuUMChm1Bno6Aew0BMOAAABAgAAAAAAAAIEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[ethyl-[[2-(3-methoxyphenyl)thiazol-4-yl]methyl]amino]-N-(3-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[ethyl-[[2-(3-methoxyphenyl)-4-thiazolyl]methyl]amino]-N-(3-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[ethyl-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]amino]-<I>N</I>-(3-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[ethyl-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]amino]-N-(3-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[ethyl-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]amino]-N-(3-methoxyphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[ethyl-[[2-(3-methoxyphenyl)thiazol-4-yl]methyl]amino]-N-(3-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c1-4-25(14-21(26)23-17-8-6-10-20(12-17)28-3)13-18-15-29-22(24-18)16-7-5-9-19(11-16)27-2/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BMECKWMNPVIYEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CSC(=N1)C2=CC(=CC=C2)OC)CC(=O)NC3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CSC(=N1)C2=CC(=CC=C2)OC)CC(=O)NC3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
11  14  8
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  24  8
20  23  8
21  26  8
22  25  8
23  27  8
24  25  8
26  27  8
6  11  8
6  15  8

$$$$