45128242
  -OEChem-04162416152D

 40 41  0     0  0  0  0  0  0999 V2000
    5.6783   -0.5293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    3.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    4.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    3.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -1.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  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 24  1  0  0  0  0
 10 25  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 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  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 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45128242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADESh2AICiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtJmGEYhm1AHo+ceYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxo-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-4-[(3-methoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-oxidanylidene-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-4-[(3-carbomethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-4-keto-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17NO6S/c1-15(2)6-8-9(7-22-15)23-13(12(8)14(20)21-3)16-10(17)4-5-11(18)19/h4-5H,6-7H2,1-3H3,(H,16,17)(H,18,19)/b5-4-

> <PUBCHEM_IUPAC_INCHIKEY>
IPXVLDDTERYBTI-PLNGDYQASA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
339.07765844

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)C=CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)/C=C\C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.07765844

> <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>
1

> <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  12  8
1  17  8
11  12  8
11  16  8
16  17  8

$$$$