44015986
  -OEChem-05052411542D

 53 55  0     0  0  0  0  0  0999 V2000
    3.7891   -0.0677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    4.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    5.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    6.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    6.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    6.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 16 22  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44015986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBU2bMiMJzrk/ZuEMSht1RfI6ae66JyOAAABCAACAAAAAAIQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(2-ethylanilino)-2-oxo-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-(2-ethylanilino)-2-oxoethyl]-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-(2-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[(2-ethylphenyl)amino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(2-ethylanilino)-2-keto-ethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O4S/c1-4-14-7-5-6-8-19(14)24-20(26)11-16-13-30-22(23-16)25-21(27)15-9-17(28-2)12-18(10-15)29-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,26)(H,23,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DFHCNUGTMRYPIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
425.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)CC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.14092740

> <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  21  8
1  22  8
10  14  8
13  18  8
14  19  8
16  22  8
18  19  8
20  24  8
20  25  8
24  27  8
25  26  8
26  28  8
27  28  8
7  16  8
7  21  8
9  10  8
9  13  8

$$$$