1888977
  -OEChem-04262412492D

 46 48  0     0  0  0  0  0  0999 V2000
    8.7619   -3.3962    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -3.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  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 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1888977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAEAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgRQAAABrESh2AIyiYLABAiMAiHSWACDAIBlCB0IiBEATOgIJjrgtZmGMYhmxAHo69eY/B7OgAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-bromophenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(2-bromophenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20BrNO4S/c1-4-24-18(23)15-12-9-19(2,3)25-10-14(12)26-17(15)21-16(22)11-7-5-6-8-13(11)20/h5-8H,4,9-10H2,1-3H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DDNKMUWJBAXESG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
437.02964

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20BrNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CC=C3Br

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.02964

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  11  8
10  15  8
15  16  8
2  11  8
2  16  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$