2374507
  -OEChem-05072414072D

 42 43  0     0  0  0  0  0  0999 V2000
    7.2437    3.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    5.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    3.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    4.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9721    4.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2374507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgQQAAAADATh2AYyD4LABAiMAiHSGAIDCIAkKBBIiJlOCMgOJjKktR+HMSAk1hG4qYeYyIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-ethyl] 5-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-thiophenecarboxylic acid [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 5-methylthiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylthiophene-2-carboxylic acid [2-keto-2-[2-(4-methoxyphenyl)ethylamino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4S/c1-12-3-8-15(23-12)17(20)22-11-16(19)18-10-9-13-4-6-14(21-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IWUNAAMINRIPPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
333.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C(=O)OCC(=O)NCCC2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)C(=O)OCC(=O)NCCC2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
10  12  8
11  13  8
12  14  8
13  14  8
17  19  8
18  21  8
19  21  8
9  10  8
9  11  8

$$$$