1068324
  -OEChem-04272400132D

 43 45  0     0  0  0  0  0  0999 V2000
   11.1097   -3.0741    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.9250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    2.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.5356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581   -0.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -1.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1068324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAEAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgRQAAABLESh2AIyjYLABEiMAqHSWAKDCIBlKB0IiBHGTOgOJjrktL+HGajmxBH469eYfx5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18BrNO5S/c1-4-22-16(21)13-9-7-17(2,3)23-8-11(9)25-15(13)19-14(20)10-5-6-12(18)24-10/h5-6H,4,7-8H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GAIGENRJQXZCMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
427.00891

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18BrNO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=C(O3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=C(O3)Br

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.00891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  12  8
11  16  8
16  17  8
2  12  8
2  17  8
21  23  8
23  24  8
24  25  8
7  21  8
7  25  8

$$$$