2817011
  -OEChem-05122421432D

 41 43  0     0  0  0  0  0  0999 V2000
    5.6411    0.8528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -1.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -0.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    1.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209    2.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -2.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -3.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -3.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -0.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    2.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -2.8154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -3.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804    3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463    1.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    4.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    3.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2817011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEiRwAAAHgQQAAAADATF2ASyj4PABAiMAiHSWACDCIBlKBkIiBGOTMgMZjrktbuWO6jm1BHo6UeY3OLOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(diethylamino)-N-(4-oxo-3-thieno[3,4-c][1]benzopyranyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)-<I>N</I>-(4-oxothieno[3,4-c]chromen-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(diethylamino)-N-(4-oxothieno[3,4-c]chromen-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)-N-(4-oxidanylidenethieno[3,4-c]chromen-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(diethylamino)-N-(4-ketothieno[3,4-c]chromen-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O3S/c1-3-19(4-2)9-14(20)18-16-15-12(10-23-16)11-7-5-6-8-13(11)22-17(15)21/h5-8,10H,3-4,9H2,1-2H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WHJOKSDRDMWNHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
330.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CC(=O)NC1=C2C(=CS1)C3=CC=CC=C3OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CC(=O)NC1=C2C(=CS1)C3=CC=CC=C3OC2=O

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.10381361

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  16  8
13  15  8
13  20  8
15  21  8
2  15  8
2  17  8
20  22  8
21  23  8
22  23  8
8  13  8
8  16  8
8  9  8
9  12  8
9  17  8

$$$$