60492126
  -OEChem-05112400302D

 49 51  0     0  0  0  0  0  0999 V2000
    5.3511   -1.5802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -4.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -4.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -4.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -5.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -2.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732   -6.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201   -6.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932   -5.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    4.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    5.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    6.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    6.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    5.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -4.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -4.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -5.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60492126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShu1RPI6aecyOCOIAACQAAIAABAAASAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-(propanoylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-methoxy-5-methylphenyl)-2-thiazolyl]-3-(1-oxopropylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-methoxy-5-methyl-phenyl)-1,3-thiazol-2-yl]-3-(propanoylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-methoxy-5-methyl-phenyl)thiazol-2-yl]-3-propionamido-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-4-19(25)22-15-7-5-6-14(11-15)20(26)24-21-23-17(12-28-21)16-10-13(2)8-9-18(16)27-3/h5-12H,4H2,1-3H3,(H,22,25)(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RYJJAOUPHUPHGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=C(C=CC(=C3)C)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  17  8
1  19  8
10  13  8
11  12  8
12  14  8
13  14  8
15  18  8
15  22  8
16  18  8
16  23  8
22  24  8
23  24  8
5  17  8
5  9  8
8  10  8
8  11  8
9  19  8

$$$$