60583937
  -OEChem-05132407172D

 55 57  0     0  0  0  0  0  0999 V2000
    4.3120   -0.8392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    5.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -6.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -6.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -3.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    7.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -6.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    2.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    3.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    3.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    3.9817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    5.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -3.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -3.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    8.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    8.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149   -5.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -5.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    6.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    7.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    7.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -6.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -8.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 29  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  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 30  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60583937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyl3gKz15LIFAisAyVydACC+KlhKjkJiDU2bJiMJrLkuZuGOCjs1RPI6CeY1JIOCAABAAAAAAAQAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-5-(3-methylphenoxy)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-5-(3-methylphenoxy)pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-(3-methylphenoxy)pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-(3-methylphenoxy)pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-5-(3-methylphenoxy)pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-5-(3-methylphenoxy)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O3S/c1-16-6-5-7-20(14-16)29-13-4-3-8-22(28)26-23-25-21(15-30-23)18-9-11-19(12-10-18)24-17(2)27/h5-7,9-12,14-15H,3-4,8,13H2,1-2H3,(H,24,27)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
SSIAZYVAHXLKFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
423.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)OCCCCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)OCCCCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  22  8
13  17  8
13  19  8
15  20  8
15  21  8
16  22  8
17  18  8
18  24  8
19  25  8
20  26  8
21  27  8
23  26  8
23  27  8
24  25  8
6  14  8
6  16  8

$$$$