53301936
  -OEChem-05052418092D

 44 46  0     0  0  0  0  0  0999 V2000
   12.2619   -3.2765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.6171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.5444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -0.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgEAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAEgBwAAAHgRQCAABrESh2AIziYLABgiMAiHSWACDAIBlCB0IiBEATOiIJjrgtZmGcYhuwQNo+/eY/B7OgAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(3-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-bromophenyl)carbonylcarbamothioylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17BrN2O4S2/c1-18(2)7-11-12(8-25-18)27-15(13(11)16(23)24)21-17(26)20-14(22)9-4-3-5-10(19)6-9/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,20,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XOVDFOCFTCEERB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
467.98131

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17BrN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)Br)C

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.98131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  17  8
17  18  8
2  13  8
2  18  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$