374194
  -OEChem-05191304282D

 28 31  0     0  0  0  0  0  0999 V2000
    3.4453   -3.4216    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    0.1797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    2.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    4.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    3.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    3.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -2.9032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
374194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAEAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAEgB8AAAHgRACAABrATB2AQxh8MAAgisAiNydACDAIFkKBQJiBM8TOgIJjqi3JOEcYhkxhGo21eY3PLOggABAAgEJAAEAAIAEAhIAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9BrN2O2S/c14-7-4-3-6-9-12(19-11(6)10(7)17)15-8-2-1-5-16(8)13(9)18/h3-4,17H,1-2,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
PCJYQCZDTDWCQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
335.956811

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
337.19176

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=NC3=C(C4=C(S3)C(=C(C=C4)Br)O)C(=O)N2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=NC3=C(C4=C(S3)C(=C(C=C4)Br)O)C(=O)N2C1

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.956811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
11  14  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  13  8
2  15  8
5  10  8
5  12  8
6  10  8
6  13  8

$$$$